Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-45076.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= 45078. 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 8-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=n-octanol) ---------------------------------------------------------------------- 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=25,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.00969 SCF Done: E(RAPF) = -1794.20754408 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01139 -24.77531 -24.76642 -19.19531 -14.47631 Alpha occ. eigenvalues -- -14.41251 -14.38122 -14.37776 -14.37447 -10.31528 Alpha occ. eigenvalues -- -10.31155 -10.30117 -10.29142 -10.28857 -10.27067 Alpha occ. eigenvalues -- -10.26906 -10.26474 -10.26400 -10.26339 -10.25607 Alpha occ. eigenvalues -- -10.24982 -10.24409 -10.24227 -10.24125 -10.23747 Alpha occ. eigenvalues -- -10.23484 -10.23358 -10.23242 -10.23022 -10.22696 Alpha occ. eigenvalues -- -10.20343 -8.02777 -5.97419 -5.97056 -5.96790 Alpha occ. eigenvalues -- -1.25974 -1.25607 -1.12153 -1.06068 -1.00064 Alpha occ. eigenvalues -- -0.94015 -0.93306 -0.89959 -0.89856 -0.87602 Alpha occ. eigenvalues -- -0.84555 -0.82826 -0.81790 -0.79063 -0.78387 Alpha occ. eigenvalues -- -0.78256 -0.76399 -0.74684 -0.69026 -0.67436 Alpha occ. eigenvalues -- -0.65639 -0.65564 -0.65335 -0.64203 -0.62352 Alpha occ. eigenvalues -- -0.61659 -0.60444 -0.58170 -0.57451 -0.56219 Alpha occ. eigenvalues -- -0.55636 -0.55175 -0.53433 -0.53159 -0.51234 Alpha occ. eigenvalues -- -0.50914 -0.49905 -0.49180 -0.48847 -0.48133 Alpha occ. eigenvalues -- -0.47849 -0.47066 -0.46244 -0.45947 -0.45407 Alpha occ. eigenvalues -- -0.44981 -0.44688 -0.44445 -0.44232 -0.43665 Alpha occ. eigenvalues -- -0.42609 -0.41620 -0.41400 -0.40309 -0.39988 Alpha occ. eigenvalues -- -0.38831 -0.38616 -0.38249 -0.37767 -0.37527 Alpha occ. eigenvalues -- -0.37222 -0.37064 -0.36897 -0.36422 -0.35758 Alpha occ. eigenvalues -- -0.34632 -0.33703 -0.31633 -0.30962 -0.30522 Alpha occ. eigenvalues -- -0.30187 -0.29428 -0.28669 -0.28269 -0.28134 Alpha occ. eigenvalues -- -0.27365 -0.25921 -0.23899 Alpha virt. eigenvalues -- -0.06622 -0.03189 -0.01695 -0.01515 -0.00661 Alpha virt. eigenvalues -- -0.00298 0.01279 0.03211 0.03613 0.04315 Alpha virt. eigenvalues -- 0.08223 0.08836 0.10135 0.10740 0.10866 Alpha virt. eigenvalues -- 0.12551 0.12987 0.13100 0.13894 0.14618 Alpha virt. eigenvalues -- 0.14916 0.15250 0.15635 0.15821 0.16910 Alpha virt. eigenvalues -- 0.17281 0.17612 0.17708 0.18224 0.18538 Alpha virt. eigenvalues -- 0.19011 0.19937 0.20191 0.20908 0.21460 Alpha virt. eigenvalues -- 0.21835 0.22194 0.22660 0.23701 0.24413 Alpha virt. eigenvalues -- 0.25127 0.25441 0.26069 0.26935 0.27491 Alpha virt. eigenvalues -- 0.28982 0.30078 0.30253 0.30908 0.32239 Alpha virt. eigenvalues -- 0.33073 0.33527 0.34531 0.35425 0.36754 Alpha virt. eigenvalues -- 0.37653 0.38276 0.38940 0.40162 0.40582 Alpha virt. eigenvalues -- 0.43408 0.43810 0.44934 0.45258 0.48304 Alpha virt. eigenvalues -- 0.48784 0.50073 0.50430 0.51022 0.51896 Alpha virt. eigenvalues -- 0.52064 0.52683 0.52913 0.53499 0.54211 Alpha virt. eigenvalues -- 0.54340 0.54593 0.54959 0.55112 0.56300 Alpha virt. eigenvalues -- 0.57092 0.57461 0.57557 0.58417 0.58542 Alpha virt. eigenvalues -- 0.58873 0.59238 0.59415 0.59876 0.60347 Alpha virt. eigenvalues -- 0.60796 0.61226 0.62017 0.62250 0.62949 Alpha virt. eigenvalues -- 0.63759 0.64785 0.65150 0.65711 0.65848 Alpha virt. eigenvalues -- 0.65916 0.66226 0.66589 0.66759 0.67856 Alpha virt. eigenvalues -- 0.68679 0.70032 0.71136 0.71311 0.72684 Alpha virt. eigenvalues -- 0.72871 0.73849 0.74651 0.74972 0.75851 Alpha virt. eigenvalues -- 0.76949 0.77529 0.78340 0.78613 0.79055 Alpha virt. eigenvalues -- 0.79372 0.80020 0.80054 0.80817 0.81142 Alpha virt. eigenvalues -- 0.81790 0.82287 0.82810 0.83103 0.83877 Alpha virt. eigenvalues -- 0.84156 0.84425 0.84736 0.85813 0.86351 Alpha virt. eigenvalues -- 0.87166 0.87326 0.88027 0.88313 0.88624 Alpha virt. eigenvalues -- 0.89166 0.89729 0.90318 0.90765 0.91551 Alpha virt. eigenvalues -- 0.92710 0.93529 0.94189 0.95158 0.95638 Alpha virt. eigenvalues -- 0.95684 0.96184 0.97585 0.98414 0.98941 Alpha virt. eigenvalues -- 0.99468 0.99990 1.00442 1.01969 1.02605 Alpha virt. eigenvalues -- 1.03972 1.05081 1.05484 1.07448 1.09153 Alpha virt. eigenvalues -- 1.10696 1.11861 1.12729 1.13612 1.14099 Alpha virt. eigenvalues -- 1.15090 1.15627 1.16782 1.17085 1.17953 Alpha virt. eigenvalues -- 1.18781 1.19321 1.21175 1.21994 1.22149 Alpha virt. eigenvalues -- 1.22812 1.23271 1.25255 1.25825 1.27645 Alpha virt. eigenvalues -- 1.28300 1.28548 1.29999 1.30731 1.31322 Alpha virt. eigenvalues -- 1.32723 1.33023 1.34301 1.35191 1.35961 Alpha virt. eigenvalues -- 1.36599 1.37011 1.37282 1.37704 1.37922 Alpha virt. eigenvalues -- 1.38317 1.38998 1.39447 1.40033 1.41395 Alpha virt. eigenvalues -- 1.42888 1.43094 1.43631 1.44552 1.45373 Alpha virt. eigenvalues -- 1.46577 1.47500 1.48456 1.49321 1.50017 Alpha virt. eigenvalues -- 1.51567 1.51702 1.52105 1.53307 1.54418 Alpha virt. eigenvalues -- 1.56750 1.58584 1.59761 1.62746 1.63182 Alpha virt. eigenvalues -- 1.64753 1.65735 1.67886 1.68760 1.70391 Alpha virt. eigenvalues -- 1.71914 1.73380 1.74765 1.75053 1.75650 Alpha virt. eigenvalues -- 1.76465 1.76959 1.77240 1.78202 1.79626 Alpha virt. eigenvalues -- 1.80155 1.80393 1.80991 1.81448 1.81846 Alpha virt. eigenvalues -- 1.81894 1.83073 1.84747 1.85557 1.86188 Alpha virt. eigenvalues -- 1.87116 1.88438 1.89263 1.90012 1.91090 Alpha virt. eigenvalues -- 1.91574 1.92033 1.92558 1.93065 1.93302 Alpha virt. eigenvalues -- 1.93466 1.94083 1.95083 1.95783 1.96549 Alpha virt. eigenvalues -- 1.96661 1.97702 1.97968 1.98189 1.99991 Alpha virt. eigenvalues -- 2.00694 2.00943 2.02635 2.03717 2.05156 Alpha virt. eigenvalues -- 2.05433 2.06125 2.06233 2.06640 2.08358 Alpha virt. eigenvalues -- 2.08578 2.09778 2.10620 2.11187 2.12169 Alpha virt. eigenvalues -- 2.12410 2.12913 2.14488 2.15182 2.16358 Alpha virt. eigenvalues -- 2.17650 2.18484 2.20216 2.21449 2.22333 Alpha virt. eigenvalues -- 2.22974 2.24118 2.24730 2.25702 2.25998 Alpha virt. eigenvalues -- 2.26966 2.27428 2.27932 2.28524 2.29661 Alpha virt. eigenvalues -- 2.30025 2.30943 2.31106 2.32246 2.33167 Alpha virt. eigenvalues -- 2.34807 2.35263 2.35808 2.37113 2.38026 Alpha virt. eigenvalues -- 2.38877 2.39903 2.39979 2.40902 2.41430 Alpha virt. eigenvalues -- 2.42238 2.43985 2.45372 2.45842 2.46854 Alpha virt. eigenvalues -- 2.47890 2.49081 2.49212 2.50130 2.50391 Alpha virt. eigenvalues -- 2.51126 2.52645 2.54007 2.54337 2.55756 Alpha virt. eigenvalues -- 2.57027 2.57142 2.57841 2.58528 2.58797 Alpha virt. eigenvalues -- 2.58898 2.59503 2.60386 2.61244 2.61567 Alpha virt. eigenvalues -- 2.61814 2.64134 2.64787 2.65934 2.66434 Alpha virt. eigenvalues -- 2.67547 2.68773 2.69080 2.69334 2.70024 Alpha virt. eigenvalues -- 2.72001 2.73133 2.75153 2.76017 2.76292 Alpha virt. eigenvalues -- 2.77430 2.78722 2.79592 2.80426 2.82617 Alpha virt. eigenvalues -- 2.83458 2.83718 2.84614 2.87171 2.89010 Alpha virt. eigenvalues -- 2.89940 2.91575 2.91634 2.94197 2.94768 Alpha virt. eigenvalues -- 2.96791 2.98531 3.01803 3.04701 3.05467 Alpha virt. eigenvalues -- 3.06069 3.07380 3.09234 3.10868 3.13208 Alpha virt. eigenvalues -- 3.14293 3.18522 3.19308 3.20089 3.20462 Alpha virt. eigenvalues -- 3.24524 3.26156 3.27028 3.31164 3.32489 Alpha virt. eigenvalues -- 3.36273 3.36791 3.39491 3.40883 3.46290 Alpha virt. eigenvalues -- 3.47438 3.48244 3.48690 3.50562 3.52706 Alpha virt. eigenvalues -- 3.54893 3.56772 3.57743 3.78891 3.80003 Alpha virt. eigenvalues -- 3.84501 3.97376 4.03380 4.06596 4.08121 Alpha virt. eigenvalues -- 4.09380 4.10924 4.14926 4.15624 4.16399 Alpha virt. eigenvalues -- 4.18310 4.19739 4.23398 4.29352 4.32849 Alpha virt. eigenvalues -- 4.36824 4.37745 4.42309 4.43549 4.44113 Alpha virt. eigenvalues -- 4.44876 4.49200 4.53962 4.60250 4.64840 Alpha virt. eigenvalues -- 4.65082 4.77101 4.87366 4.91881 5.33115 Alpha virt. eigenvalues -- 5.70562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341475 -0.000056 -0.000000 -0.000011 0.000007 -0.082621 2 F -0.000056 9.103445 -0.000001 0.000014 -0.000523 -0.000000 3 F -0.000000 -0.000001 9.080992 0.000000 -0.000000 -0.000000 4 O -0.000011 0.000014 0.000000 8.229666 -0.005526 0.003676 5 N 0.000007 -0.000523 -0.000000 -0.005526 6.762502 0.000010 6 N -0.082621 -0.000000 -0.000000 0.003676 0.000010 6.900522 7 N -0.000002 -0.000003 -0.000000 -0.018215 0.257303 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074747 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001696 0.000781 0.000000 0.223764 -0.036779 -0.003220 11 C -0.064874 -0.006032 -0.000000 -0.064309 0.003793 -0.064058 12 C 0.002364 -0.003642 -0.000000 -0.043693 0.228097 -0.003993 13 C -0.000199 -0.058793 0.000022 -0.055390 -0.008906 0.000048 14 C 0.003235 0.000092 -0.000000 -0.004002 -0.000082 -0.006481 15 C 0.293026 -0.000036 0.000000 -0.003656 0.000317 0.438533 16 C -0.000065 0.271857 0.003357 0.003108 -0.000172 -0.000001 17 C 0.000004 0.002984 0.003238 -0.008205 0.000942 0.000002 18 C -0.088148 -0.000000 -0.000000 0.000318 -0.000005 0.428561 19 C -0.000001 -0.037220 -0.037339 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000023 -0.041216 0.000928 -0.000000 0.000000 21 C -0.000001 0.000087 0.000000 -0.000229 0.383222 -0.000000 22 C 0.317734 0.000000 0.000000 -0.000010 -0.000000 -0.111659 23 C -0.000000 0.002571 0.288450 -0.000016 0.000013 0.000000 24 C 0.003046 -0.000000 -0.000000 0.000017 -0.000000 -0.067337 25 C 0.000000 -0.000000 0.000000 0.000291 -0.109043 -0.000000 26 C 0.000251 0.000000 0.000000 0.000000 0.000000 0.004830 27 C 0.000145 -0.000000 0.000000 -0.000081 0.000000 -0.008847 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001077 0.013374 0.000000 0.003189 -0.000016 0.003808 33 H -0.001605 0.000153 0.000000 -0.000486 -0.037172 0.002251 34 H 0.001360 0.012719 0.000000 0.003460 -0.033197 0.000167 35 H 0.000238 -0.000002 -0.000000 0.007896 -0.000002 0.007376 36 H -0.000181 0.000006 0.000000 -0.000392 -0.000001 0.000257 37 H 0.001105 -0.000000 0.000000 0.000211 0.000001 -0.000341 38 H 0.000013 0.000001 0.000000 0.287069 -0.008838 0.000034 39 H 0.000000 -0.000020 -0.000021 0.021045 0.000048 -0.000000 40 H 0.000000 -0.000491 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000932 0.000004 -0.000001 0.000000 42 H -0.000000 0.000391 0.000000 0.000001 -0.041086 -0.000000 43 H -0.029048 0.000000 -0.000000 -0.000000 0.000000 0.003929 44 H 0.000000 -0.000000 0.000000 0.000005 0.004999 -0.000000 45 H -0.000036 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000127 -0.000000 -0.000000 0.000364 -0.000000 0.017670 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 -0.001696 -0.064874 0.002364 2 F -0.000003 0.000002 0.000000 0.000781 -0.006032 -0.003642 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018215 -0.000017 -0.000000 0.223764 -0.064309 -0.043693 5 N 0.257303 -0.074747 0.000000 -0.036779 0.003793 0.228097 6 N 0.000003 0.000000 -0.000000 -0.003220 -0.064058 -0.003993 7 N 6.843392 -0.063129 -0.000000 -0.000333 -0.000002 -0.057675 8 N -0.063129 6.755297 0.000000 -0.000180 0.000001 0.005304 9 N -0.000000 0.000000 6.742558 -0.000000 0.000000 0.000000 10 C -0.000333 -0.000180 -0.000000 4.955452 0.346506 0.335932 11 C -0.000002 0.000001 0.000000 0.346506 5.160000 -0.053949 12 C -0.057675 0.005304 0.000000 0.335932 -0.053949 5.070523 13 C -0.001008 -0.000379 -0.000000 0.281318 -0.068340 -0.067966 14 C -0.000001 -0.000000 -0.000000 -0.045475 0.354293 0.005241 15 C -0.000023 -0.000000 0.000000 -0.039103 0.321001 -0.007895 16 C -0.000023 -0.000054 0.000000 -0.050929 -0.000352 -0.004859 17 C 0.000710 -0.000077 -0.000000 -0.041838 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000176 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000102 -0.000000 -0.000000 0.000000 0.000000 43 H 0.464691 -0.000000 0.002198 -0.000010 -0.000001 0.000000 44 H -0.000000 0.497996 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002198 -0.000000 0.534742 -0.000132 -0.004226 0.000015 46 H -0.000010 -0.000000 -0.000132 0.519382 0.000014 -0.004173 47 H -0.000001 0.000000 -0.004226 0.000014 0.518301 -0.000134 48 H 0.000000 0.000000 0.000015 -0.004173 -0.000134 0.519814 Mulliken charges: 1 1 S 0.305471 2 F -0.301638 3 F -0.294979 4 O -0.580737 5 N -0.285116 6 N -0.463823 7 N -0.327434 8 N -0.510264 9 N -0.535048 10 C 0.218000 11 C -0.147823 12 C -0.117402 13 C -0.008075 14 C -0.381298 15 C 0.033599 16 C 0.338008 17 C -0.151827 18 C 0.257289 19 C -0.242096 20 C -0.191748 21 C 0.276776 22 C -0.392172 23 C 0.362247 24 C 0.053527 25 C 0.208776 26 C -0.157332 27 C -0.146578 28 C -0.118488 29 C -0.112816 30 C 0.040651 31 C 0.279841 32 H 0.161864 33 H 0.197695 34 H 0.183385 35 H 0.163401 36 H 0.144359 37 H 0.145222 38 H 0.351079 39 H 0.162205 40 H 0.178218 41 H 0.164838 42 H 0.197291 43 H 0.201155 44 H 0.174482 45 H 0.157550 46 H 0.167752 47 H 0.171491 48 H 0.170523 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.305471 2 F -0.301638 3 F -0.294979 4 O -0.229658 5 N -0.285116 6 N -0.463823 7 N -0.327434 8 N -0.510264 9 N -0.535048 10 C 0.218000 11 C 0.014041 12 C 0.263677 13 C -0.008075 14 C 0.071684 15 C 0.033599 16 C 0.338008 17 C 0.010378 18 C 0.257289 19 C -0.063878 20 C -0.026910 21 C 0.474067 22 C -0.191017 23 C 0.362247 24 C 0.053527 25 C 0.383258 26 C 0.000218 27 C 0.021174 28 C 0.053003 29 C 0.057707 30 C 0.040651 31 C 0.279841 Electronic spatial extent (au): = 17333.0153 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2418 Y= -3.3483 Z= 5.2784 Tot= 8.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.9481 YY= -190.2423 ZZ= -165.7040 XY= -5.6149 XZ= 25.4611 YZ= -6.0679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3166 YY= 11.3892 ZZ= 35.9275 XY= -5.6149 XZ= 25.4611 YZ= -6.0679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -606.5834 YYY= 8.1692 ZZZ= -37.8630 XYY= 11.2693 XXY= -146.2894 XXZ= 221.8464 XZZ= -28.1717 YZZ= 14.1662 YYZ= -36.0683 XYZ= 22.4507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25183.1048 YYYY= -3019.5277 ZZZZ= -1925.2575 XXXY= -782.1870 XXXZ= 1620.7625 YYYX= 330.4305 YYYZ= 50.0545 ZZZX= 35.2444 ZZZY= 155.8943 XXYY= -3878.4608 XXZZ= -3344.8054 YYZZ= -811.7415 XXYZ= 101.9000 YYXZ= 56.2456 ZZXY= -56.2851 N-N= 3.094803900046D+03 E-N=-1.038959779761D+04 KE= 1.781271988733D+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 0.001053660 0.000522492 -0.001197908 2 9 -0.000389311 -0.000034619 -0.001601128 3 9 -0.002039600 -0.000270337 -0.000555659 4 8 0.001280813 0.001220239 -0.001777417 5 7 -0.001668571 0.000986068 0.000895686 6 7 0.000823898 0.000420557 -0.001688070 7 7 -0.000714891 0.001215168 0.000223868 8 7 -0.000193860 0.001095990 -0.001030922 9 7 0.001179416 0.000414490 -0.000559304 10 6 -0.001241939 -0.000721214 0.002057403 11 6 -0.000443974 0.000015747 0.000406010 12 6 0.000071339 -0.001115825 0.000701324 13 6 0.000310276 0.000134665 -0.000500417 14 6 -0.000159179 -0.000016686 0.000394835 15 6 -0.001601145 -0.000772757 0.002124083 16 6 0.000391780 -0.000320646 0.001921887 17 6 0.000549716 -0.000003489 0.000249383 18 6 0.000234913 -0.000053260 0.000593374 19 6 -0.000661946 -0.000084641 -0.000055470 20 6 -0.000928761 0.000071559 -0.000804995 21 6 0.001249075 -0.003981022 0.002510674 22 6 -0.000073693 -0.000231827 0.000128688 23 6 0.003037912 0.000333756 0.000981009 24 6 -0.000641304 -0.000077120 0.000226788 25 6 0.001181748 0.001207910 -0.002751757 26 6 0.000494494 -0.000404508 0.001170209 27 6 0.000359859 0.000121117 -0.000238478 28 6 0.001176284 -0.000061585 0.000737842 29 6 -0.000226133 0.000619564 -0.001972272 30 6 -0.000194855 -0.000081922 0.000134861 31 6 -0.002089069 -0.000666872 0.000818703 32 1 0.000380224 0.000031404 -0.000440381 33 1 -0.000348484 0.000331041 0.000398232 34 1 0.000326717 0.000304011 -0.000223131 35 1 -0.000054525 -0.000447952 -0.000373094 36 1 0.000104886 -0.000068736 -0.000030390 37 1 -0.000129080 0.000082848 -0.000005457 38 1 -0.000692202 -0.000094896 -0.000275321 39 1 -0.000559577 0.000140606 -0.000354686 40 1 0.000062435 -0.000022428 0.000234404 41 1 0.000259281 0.000060817 -0.000230713 42 1 0.000291942 -0.000069978 0.000030201 43 1 0.000013822 -0.000093915 0.000292067 44 1 0.000093647 0.000085557 -0.000292814 45 1 0.000199549 0.000218398 -0.000265034 46 1 0.000689273 0.000310559 -0.000403271 47 1 -0.000354699 -0.000200980 0.000434646 48 1 -0.000410162 -0.000047350 -0.000038089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981022 RMS 0.000902116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003362672 RMS 0.000577516 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00303 0.00357 0.00702 Eigenvalues --- 0.01060 0.01161 0.01244 0.01371 0.01663 Eigenvalues --- 0.01673 0.01680 0.01693 0.01693 0.01784 Eigenvalues --- 0.01970 0.02062 0.02065 0.02128 0.02136 Eigenvalues --- 0.02154 0.02169 0.02172 0.02172 0.02173 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02234 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02364 Eigenvalues --- 0.02485 0.02527 0.02558 0.03801 0.04344 Eigenvalues --- 0.04795 0.05025 0.05426 0.05624 0.05700 Eigenvalues --- 0.05785 0.06226 0.06909 0.09353 0.12729 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16490 Eigenvalues --- 0.16833 0.16988 0.18291 0.22000 0.22024 Eigenvalues --- 0.22377 0.22965 0.23134 0.23504 0.23681 Eigenvalues --- 0.23976 0.24000 0.24616 0.24979 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26589 0.27912 0.28967 Eigenvalues --- 0.29336 0.29651 0.31878 0.33441 0.34216 Eigenvalues --- 0.34440 0.34440 0.34457 0.34726 0.34786 Eigenvalues --- 0.35336 0.35391 0.35404 0.35447 0.35481 Eigenvalues --- 0.35503 0.35599 0.35723 0.35831 0.35850 Eigenvalues --- 0.35940 0.38539 0.41004 0.41567 0.42295 Eigenvalues --- 0.42815 0.43039 0.45255 0.45260 0.45331 Eigenvalues --- 0.46558 0.46614 0.47174 0.47433 0.47573 Eigenvalues --- 0.47617 0.48007 0.48112 0.48869 0.51793 Eigenvalues --- 0.52003 0.53992 0.55020 0.57723 0.58134 Eigenvalues --- 0.61015 0.65343 1.26059 RFO step: Lambda=-5.71610163D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07453358 RMS(Int)= 0.00161465 Iteration 2 RMS(Cart)= 0.00302279 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00082 0.00000 -0.00267 -0.00266 3.31054 R2 3.24016 -0.00087 0.00000 -0.00296 -0.00296 3.23720 R3 2.56038 -0.00162 0.00000 -0.00300 -0.00300 2.55738 R4 2.52789 0.00213 0.00000 0.00368 0.00368 2.53157 R5 2.64975 0.00232 0.00000 0.00512 0.00512 2.65487 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84603 R7 2.55189 0.00166 0.00000 0.00271 0.00271 2.55460 R8 2.73588 0.00044 0.00000 0.00114 0.00114 2.73702 R9 2.54079 -0.00192 0.00000 -0.00352 -0.00352 2.53727 R10 2.44933 0.00223 0.00000 0.00346 0.00347 2.45280 R11 2.60065 0.00135 0.00000 0.00288 0.00288 2.60353 R12 2.50272 -0.00082 0.00000 -0.00141 -0.00141 2.50132 R13 2.49601 0.00336 0.00000 0.00565 0.00565 2.50165 R14 2.55541 0.00139 0.00000 0.00279 0.00279 2.55821 R15 2.19714 0.00137 0.00000 0.00109 0.00109 2.19822 R16 2.95332 0.00062 0.00000 0.00234 0.00234 2.95565 R17 2.92331 0.00040 0.00000 0.00143 0.00143 2.92473 R18 2.90072 0.00012 0.00000 0.00040 0.00040 2.90112 R19 2.89307 0.00027 0.00000 0.00092 0.00092 2.89399 R20 2.84367 0.00069 0.00000 0.00217 0.00217 2.84584 R21 2.06967 -0.00054 0.00000 -0.00159 -0.00159 2.06808 R22 2.06594 -0.00023 0.00000 -0.00066 -0.00066 2.06528 R23 2.06024 -0.00042 0.00000 -0.00121 -0.00121 2.05903 R24 2.63601 0.00040 0.00000 0.00087 0.00087 2.63688 R25 2.63959 0.00059 0.00000 0.00131 0.00131 2.64090 R26 2.06122 0.00005 0.00000 0.00015 0.00015 2.06136 R27 2.06565 -0.00007 0.00000 -0.00021 -0.00021 2.06544 R28 2.06593 -0.00012 0.00000 -0.00035 -0.00035 2.06558 R29 2.61715 0.00011 0.00000 0.00021 0.00021 2.61736 R30 2.62874 0.00024 0.00000 0.00053 0.00053 2.62927 R31 2.04901 -0.00008 0.00000 -0.00022 -0.00022 2.04879 R32 2.59547 -0.00006 0.00000 -0.00024 -0.00024 2.59522 R33 2.77817 0.00018 0.00000 0.00050 0.00050 2.77867 R34 2.62203 0.00003 0.00000 0.00003 0.00003 2.62207 R35 2.04713 0.00014 0.00000 0.00038 0.00038 2.04751 R36 2.62027 0.00012 0.00000 0.00024 0.00024 2.62050 R37 2.04866 0.00014 0.00000 0.00038 0.00038 2.04904 R38 2.04347 -0.00007 0.00000 -0.00019 -0.00019 2.04328 R39 2.04175 0.00024 0.00000 0.00066 0.00066 2.04241 R40 2.64974 0.00100 0.00000 0.00221 0.00221 2.65195 R41 2.64975 0.00131 0.00000 0.00288 0.00288 2.65263 R42 2.04317 0.00027 0.00000 0.00075 0.00075 2.04392 R43 2.61738 -0.00023 0.00000 -0.00046 -0.00046 2.61693 R44 2.05133 -0.00032 0.00000 -0.00092 -0.00092 2.05042 R45 2.61908 -0.00040 0.00000 -0.00084 -0.00084 2.61824 R46 2.04955 -0.00036 0.00000 -0.00102 -0.00102 2.04853 R47 2.64986 0.00101 0.00000 0.00225 0.00225 2.65211 R48 2.05024 -0.00006 0.00000 -0.00016 -0.00016 2.05007 R49 2.64814 0.00070 0.00000 0.00154 0.00154 2.64968 R50 2.05044 0.00001 0.00000 0.00002 0.00002 2.05046 R51 2.70211 -0.00097 0.00000 -0.00236 -0.00236 2.69976 A1 1.55971 0.00098 0.00000 0.00298 0.00298 1.56269 A2 1.87450 -0.00030 0.00000 -0.00187 -0.00187 1.87264 A3 2.09578 -0.00027 0.00000 -0.00076 -0.00076 2.09503 A4 1.90842 0.00057 0.00000 0.00178 0.00178 1.91020 A5 2.27824 -0.00030 0.00000 -0.00087 -0.00087 2.27737 A6 1.95999 -0.00067 0.00000 -0.00140 -0.00140 1.95860 A7 1.79074 0.00140 0.00000 0.00479 0.00479 1.79553 A8 1.78904 0.00122 0.00000 0.00672 0.00672 1.79576 A9 1.87317 0.00065 0.00000 0.00593 0.00593 1.87910 A10 1.90497 -0.00013 0.00000 -0.00048 -0.00048 1.90449 A11 1.93300 -0.00046 0.00000 -0.00472 -0.00472 1.92828 A12 1.91914 -0.00026 0.00000 -0.00018 -0.00019 1.91895 A13 1.90517 -0.00018 0.00000 -0.00128 -0.00127 1.90389 A14 1.92765 0.00039 0.00000 0.00085 0.00085 1.92851 A15 1.93771 0.00030 0.00000 0.00415 0.00413 1.94184 A16 1.96820 0.00027 0.00000 0.00536 0.00533 1.97353 A17 1.85570 -0.00016 0.00000 -0.00317 -0.00316 1.85254 A18 1.91768 -0.00010 0.00000 0.00244 0.00240 1.92008 A19 1.90683 -0.00031 0.00000 -0.00703 -0.00702 1.89981 A20 1.87489 -0.00004 0.00000 -0.00267 -0.00266 1.87223 A21 1.94773 -0.00048 0.00000 -0.00195 -0.00195 1.94578 A22 1.89449 -0.00034 0.00000 -0.00535 -0.00535 1.88914 A23 1.87874 0.00028 0.00000 0.00258 0.00259 1.88132 A24 1.88993 0.00054 0.00000 0.00319 0.00318 1.89311 A25 1.94354 0.00024 0.00000 0.00332 0.00332 1.94686 A26 1.90870 -0.00026 0.00000 -0.00212 -0.00212 1.90658 A27 2.15182 -0.00040 0.00000 -0.00167 -0.00167 2.15015 A28 2.10269 0.00040 0.00000 0.00153 0.00153 2.10422 A29 2.02863 0.00000 0.00000 0.00014 0.00014 2.02877 A30 1.91706 0.00088 0.00000 0.00624 0.00624 1.92330 A31 1.93154 -0.00000 0.00000 -0.00033 -0.00034 1.93120 A32 1.92188 -0.00020 0.00000 -0.00172 -0.00172 1.92016 A33 1.90171 -0.00036 0.00000 -0.00136 -0.00137 1.90034 A34 1.89815 -0.00027 0.00000 -0.00105 -0.00105 1.89710 A35 1.89294 -0.00006 0.00000 -0.00190 -0.00190 1.89104 A36 1.98190 -0.00047 0.00000 -0.00136 -0.00137 1.98053 A37 2.11087 -0.00015 0.00000 -0.00095 -0.00096 2.10991 A38 2.19021 0.00062 0.00000 0.00213 0.00211 2.19232 A39 2.08300 -0.00004 0.00000 -0.00016 -0.00017 2.08283 A40 2.04122 0.00006 0.00000 0.00022 0.00022 2.04143 A41 2.15897 -0.00002 0.00000 -0.00006 -0.00006 2.15891 A42 2.13395 0.00006 0.00000 0.00043 0.00043 2.13438 A43 2.04949 0.00064 0.00000 0.00395 0.00395 2.05343 A44 2.09971 -0.00069 0.00000 -0.00434 -0.00434 2.09537 A45 1.99888 0.00021 0.00000 0.00092 0.00091 1.99979 A46 2.07271 0.00116 0.00000 0.00460 0.00459 2.07731 A47 2.21158 -0.00137 0.00000 -0.00549 -0.00549 2.20609 A48 2.05018 -0.00023 0.00000 -0.00111 -0.00111 2.04907 A49 2.11160 -0.00009 0.00000 -0.00073 -0.00073 2.11087 A50 2.12140 0.00032 0.00000 0.00185 0.00185 2.12325 A51 2.06914 -0.00043 0.00000 -0.00188 -0.00188 2.06726 A52 2.12319 -0.00012 0.00000 -0.00112 -0.00112 2.12207 A53 2.09086 0.00055 0.00000 0.00300 0.00300 2.09385 A54 1.93030 -0.00134 0.00000 -0.00550 -0.00550 1.92480 A55 2.14337 0.00043 0.00000 0.00124 0.00125 2.14461 A56 2.20950 0.00091 0.00000 0.00425 0.00425 2.21375 A57 1.92428 -0.00005 0.00000 -0.00113 -0.00113 1.92315 A58 2.10812 -0.00017 0.00000 -0.00066 -0.00066 2.10746 A59 2.25077 0.00022 0.00000 0.00178 0.00178 2.25255 A60 2.07046 -0.00019 0.00000 -0.00074 -0.00074 2.06972 A61 2.08724 -0.00044 0.00000 -0.00174 -0.00174 2.08550 A62 2.12548 0.00063 0.00000 0.00248 0.00248 2.12796 A63 2.12927 -0.00118 0.00000 -0.00473 -0.00473 2.12454 A64 2.08134 0.00107 0.00000 0.00424 0.00424 2.08559 A65 2.07257 0.00010 0.00000 0.00049 0.00049 2.07306 A66 2.00623 -0.00185 0.00000 -0.00777 -0.00777 1.99846 A67 2.12190 0.00075 0.00000 0.00279 0.00279 2.12469 A68 2.15505 0.00110 0.00000 0.00498 0.00498 2.16002 A69 2.10991 -0.00014 0.00000 -0.00051 -0.00051 2.10940 A70 2.09909 0.00029 0.00000 0.00162 0.00162 2.10071 A71 2.07415 -0.00015 0.00000 -0.00110 -0.00110 2.07304 A72 2.10794 0.00034 0.00000 0.00161 0.00161 2.10955 A73 2.06872 0.00062 0.00000 0.00414 0.00414 2.07285 A74 2.10653 -0.00097 0.00000 -0.00575 -0.00575 2.10078 A75 2.09334 -0.00049 0.00000 -0.00205 -0.00205 2.09129 A76 2.10213 -0.00036 0.00000 -0.00276 -0.00276 2.09937 A77 2.08771 0.00085 0.00000 0.00482 0.00482 2.09252 A78 2.09493 -0.00090 0.00000 -0.00399 -0.00399 2.09095 A79 2.10090 0.00002 0.00000 -0.00065 -0.00065 2.10025 A80 2.08735 0.00087 0.00000 0.00464 0.00464 2.09199 A81 2.08767 0.00108 0.00000 0.00445 0.00445 2.09212 A82 2.09576 -0.00032 0.00000 -0.00135 -0.00135 2.09440 A83 2.09976 -0.00076 0.00000 -0.00309 -0.00310 2.09666 A84 3.14028 0.00003 0.00000 0.00199 0.00199 3.14226 A85 3.14113 -0.00001 0.00000 -0.00037 -0.00037 3.14075 D1 0.00636 -0.00003 0.00000 -0.00050 -0.00050 0.00586 D2 3.12720 -0.00014 0.00000 -0.00957 -0.00955 3.11765 D3 -0.00496 0.00005 0.00000 0.00227 0.00227 -0.00269 D4 3.13121 0.00003 0.00000 0.00123 0.00123 3.13244 D5 -2.77200 -0.00046 0.00000 -0.02619 -0.02620 -2.79820 D6 -0.69278 -0.00047 0.00000 -0.02328 -0.02328 -0.71606 D7 1.43309 -0.00036 0.00000 -0.02557 -0.02556 1.40753 D8 3.10663 -0.00004 0.00000 -0.00121 -0.00123 3.10540 D9 0.00209 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-0.00379 3.14116 D28 -0.00806 0.00000 0.00000 -0.00026 -0.00025 -0.00831 D29 3.13937 -0.00000 0.00000 0.00020 0.00020 3.13957 D30 -0.89063 -0.00022 0.00000 -0.05046 -0.05046 -0.94109 D31 1.27010 0.00009 0.00000 -0.04009 -0.04008 1.23002 D32 -2.96283 0.00009 0.00000 -0.04238 -0.04238 -3.00520 D33 -2.96073 -0.00029 0.00000 -0.05325 -0.05326 -3.01398 D34 -0.80000 0.00001 0.00000 -0.04288 -0.04288 -0.84287 D35 1.25026 0.00001 0.00000 -0.04517 -0.04517 1.20509 D36 1.20527 -0.00050 0.00000 -0.05337 -0.05338 1.15189 D37 -2.91718 -0.00019 0.00000 -0.04301 -0.04300 -2.96018 D38 -0.86692 -0.00019 0.00000 -0.04529 -0.04530 -0.91222 D39 1.16834 -0.00064 0.00000 -0.05212 -0.05212 1.11621 D40 -0.91578 -0.00027 0.00000 -0.04640 -0.04640 -0.96218 D41 -3.01490 -0.00044 0.00000 -0.04788 -0.04788 -3.06277 D42 -3.06442 -0.00008 0.00000 -0.04532 -0.04532 -3.10974 D43 1.13464 0.00028 0.00000 -0.03960 -0.03959 1.09505 D44 -0.96447 0.00011 0.00000 -0.04107 -0.04107 -1.00555 D45 -0.96076 -0.00023 0.00000 -0.04648 -0.04648 -1.00724 D46 -3.04488 0.00014 0.00000 -0.04076 -0.04076 -3.08563 D47 1.13919 -0.00003 0.00000 -0.04224 -0.04224 1.09696 D48 -3.07681 -0.00008 0.00000 -0.07634 -0.07634 3.13003 D49 0.07491 -0.00007 0.00000 -0.07561 -0.07560 -0.00069 D50 1.14769 -0.00049 0.00000 -0.08002 -0.08002 1.06768 D51 -1.98377 -0.00048 0.00000 -0.07928 -0.07928 -2.06305 D52 -0.96431 -0.00029 0.00000 -0.07950 -0.07950 -1.04381 D53 2.18741 -0.00028 0.00000 -0.07876 -0.07876 2.10865 D54 1.12185 0.00026 0.00000 0.01015 0.01015 1.13200 D55 -0.97865 0.00014 0.00000 0.00801 0.00801 -0.97064 D56 -3.07135 0.00035 0.00000 0.01170 0.01170 -3.05965 D57 -1.06745 -0.00023 0.00000 -0.00153 -0.00153 -1.06898 D58 3.11524 -0.00035 0.00000 -0.00366 -0.00366 3.11157 D59 1.02254 -0.00014 0.00000 0.00002 0.00002 1.02256 D60 -3.12021 0.00005 0.00000 0.00444 0.00444 -3.11578 D61 1.06248 -0.00007 0.00000 0.00230 0.00230 1.06477 D62 -1.03023 0.00014 0.00000 0.00599 0.00598 -1.02424 D63 1.94184 -0.00014 0.00000 -0.00061 -0.00061 1.94122 D64 -1.22312 -0.00027 0.00000 -0.01086 -0.01087 -1.23399 D65 -2.16959 0.00038 0.00000 0.01055 0.01056 -2.15903 D66 0.94864 0.00024 0.00000 0.00030 0.00030 0.94894 D67 -0.09707 -0.00007 0.00000 0.00192 0.00192 -0.09514 D68 3.02116 -0.00020 0.00000 -0.00833 -0.00834 3.01283 D69 0.00439 -0.00017 0.00000 -0.00737 -0.00738 -0.00298 D70 -3.13710 -0.00002 0.00000 -0.00086 -0.00087 -3.13797 D71 3.13625 -0.00018 0.00000 -0.00807 -0.00807 3.12818 D72 -0.00524 -0.00003 0.00000 -0.00157 -0.00157 -0.00681 D73 3.13626 0.00003 0.00000 0.00139 0.00139 3.13765 D74 0.00402 -0.00008 0.00000 -0.00354 -0.00355 0.00047 D75 0.00411 0.00004 0.00000 0.00209 0.00209 0.00620 D76 -3.12813 -0.00006 0.00000 -0.00284 -0.00285 -3.13098 D77 -3.13913 0.00015 0.00000 0.00675 0.00675 -3.13238 D78 0.00272 0.00013 0.00000 0.00549 0.00549 0.00821 D79 0.00236 0.00001 0.00000 0.00039 0.00039 0.00275 D80 -3.13897 -0.00002 0.00000 -0.00087 -0.00087 -3.13985 D81 -0.00025 -0.00003 0.00000 -0.00145 -0.00145 -0.00170 D82 -3.14158 -0.00003 0.00000 -0.00122 -0.00122 3.14039 D83 3.13173 0.00008 0.00000 0.00367 0.00366 3.13539 D84 -0.00960 0.00009 0.00000 0.00389 0.00388 -0.00572 D85 0.00291 -0.00006 0.00000 -0.00362 -0.00362 -0.00071 D86 -3.13269 -0.00004 0.00000 -0.00246 -0.00246 -3.13515 D87 3.13710 0.00000 0.00000 0.00029 0.00028 3.13738 D88 0.00150 0.00002 0.00000 0.00145 0.00144 0.00294 D89 -3.02721 0.00000 0.00000 -0.00060 -0.00060 -3.02780 D90 0.11558 -0.00001 0.00000 -0.00098 -0.00098 0.11461 D91 0.12207 -0.00006 0.00000 -0.00464 -0.00464 0.11743 D92 -3.01833 -0.00007 0.00000 -0.00502 -0.00502 -3.02335 D93 3.14127 0.00002 0.00000 0.00066 0.00066 -3.14126 D94 0.00189 0.00001 0.00000 0.00036 0.00036 0.00226 D95 -0.00058 0.00004 0.00000 0.00193 0.00193 0.00134 D96 -3.13996 0.00004 0.00000 0.00163 0.00163 -3.13833 D97 3.14093 -0.00000 0.00000 -0.00015 -0.00015 3.14078 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00275 D99 -0.00092 -0.00001 0.00000 -0.00037 -0.00037 -0.00130 D100 3.13843 0.00000 0.00000 -0.00007 -0.00007 3.13836 D101 -3.13456 -0.00002 0.00000 -0.00084 -0.00084 -3.13540 D102 0.01698 -0.00005 0.00000 -0.00241 -0.00241 0.01457 D103 0.00584 -0.00001 0.00000 -0.00046 -0.00046 0.00538 D104 -3.12580 -0.00004 0.00000 -0.00204 -0.00204 -3.12784 D105 3.13535 0.00002 0.00000 0.00124 0.00124 3.13659 D106 -0.00447 0.00003 0.00000 0.00145 0.00145 -0.00302 D107 -0.00508 0.00002 0.00000 0.00087 0.00087 -0.00421 D108 3.13828 0.00002 0.00000 0.00109 0.00109 3.13936 D109 -0.00258 -0.00001 0.00000 -0.00028 -0.00028 -0.00286 D110 -3.13971 -0.00002 0.00000 -0.00073 -0.00072 -3.14044 D111 3.12920 0.00003 0.00000 0.00128 0.00128 3.13048 D112 -0.00793 0.00002 0.00000 0.00084 0.00084 -0.00709 D113 0.00108 -0.00001 0.00000 -0.00054 -0.00054 0.00054 D114 -3.13950 0.00000 0.00000 0.00006 0.00006 -3.13944 D115 3.14088 -0.00002 0.00000 -0.00075 -0.00075 3.14013 D116 0.00029 -0.00000 0.00000 -0.00015 -0.00015 0.00014 D117 -0.00151 0.00001 0.00000 0.00062 0.00062 -0.00090 D118 -3.14105 -0.00000 0.00000 -0.00008 -0.00008 -3.14113 D119 3.13566 0.00002 0.00000 0.00104 0.00104 3.13669 D120 -0.00388 0.00001 0.00000 0.00034 0.00034 -0.00354 D121 0.00226 -0.00000 0.00000 -0.00021 -0.00021 0.00205 D122 -3.14140 0.00001 0.00000 0.00049 0.00049 -3.14091 D123 -3.14034 -0.00002 0.00000 -0.00081 -0.00081 -3.14115 D124 -0.00081 -0.00000 0.00000 -0.00011 -0.00011 -0.00091 Item Value Threshold Converged? Maximum Force 0.003363 0.000002 NO RMS Force 0.000578 0.000001 NO Maximum Displacement 0.444455 0.000006 NO RMS Displacement 0.074813 0.000004 NO Predicted change in Energy=-3.083893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761637 -1.702365 2.600185 2 9 0 -3.565124 -1.265640 1.709443 3 9 0 -6.992792 -1.164123 -1.473996 4 8 0 -0.876013 0.284839 -1.228843 5 7 0 -2.110635 2.060731 0.713415 6 7 0 1.539322 -1.017403 0.256810 7 7 0 -1.729452 2.750381 -0.385011 8 7 0 -3.434843 3.801190 0.643779 9 7 0 8.622164 0.965238 -1.707690 10 6 0 -1.568510 -0.210992 -0.111551 11 6 0 -0.896116 -1.560964 0.302885 12 6 0 -1.460028 0.810264 1.046314 13 6 0 -3.040174 -0.470426 -0.463341 14 6 0 -0.825283 -2.531941 -0.879267 15 6 0 0.473088 -1.378656 0.902840 16 6 0 -3.965675 -0.978326 0.449106 17 6 0 -3.519268 -0.212334 -1.750535 18 6 0 2.649547 -0.966279 1.071011 19 6 0 -5.294378 -1.220202 0.141860 20 6 0 -4.844301 -0.438489 -2.109683 21 6 0 -3.127882 2.700544 1.312247 22 6 0 2.414067 -1.307878 2.380173 23 6 0 -5.712196 -0.939405 -1.151137 24 6 0 3.939913 -0.562333 0.493187 25 6 0 -2.557128 3.783322 -0.386717 26 6 0 5.130466 -0.619474 1.233936 27 6 0 3.990528 -0.105528 -0.833153 28 6 0 6.334920 -0.227637 0.674044 29 6 0 5.190026 0.287807 -1.404240 30 6 0 6.371968 0.230201 -0.652095 31 6 0 7.612541 0.634854 -1.233707 32 1 0 -1.535593 -1.993953 1.078296 33 1 0 -0.402140 1.013538 1.230655 34 1 0 -1.916978 0.429980 1.959435 35 1 0 -0.171050 -2.132999 -1.655621 36 1 0 -1.819078 -2.695488 -1.303808 37 1 0 -0.429477 -3.495693 -0.548664 38 1 0 -1.071578 1.239894 -1.291376 39 1 0 -2.816965 0.173376 -2.480896 40 1 0 -5.975590 -1.614323 0.886562 41 1 0 -5.204111 -0.233091 -3.111713 42 1 0 -3.598799 2.338098 2.215567 43 1 0 3.105652 -1.342396 3.210018 44 1 0 -2.515922 4.544103 -1.154418 45 1 0 5.122993 -0.980496 2.257120 46 1 0 3.071086 -0.063449 -1.405851 47 1 0 7.249882 -0.276671 1.254859 48 1 0 5.218874 0.641409 -2.429659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439033 0.000000 3 F 8.776095 4.679049 0.000000 4 O 4.614362 4.274205 6.290834 0.000000 5 N 5.096149 3.764618 6.246592 2.906966 0.000000 6 N 2.562299 5.312921 8.707135 3.120391 4.796413 7 N 5.911333 4.887213 6.649209 2.742135 1.351835 8 N 7.192155 5.179322 6.465161 4.734876 2.188053 9 N 9.352099 12.852377 15.761207 9.534547 11.056890 10 C 3.873925 2.900822 5.673408 1.404899 2.476933 11 C 2.836500 3.031374 6.362724 2.398663 3.841909 12 C 3.696432 3.029941 6.392312 2.406965 1.448371 13 C 5.035537 2.372536 4.138337 2.416612 2.942032 14 C 3.913196 3.976388 6.345298 2.838843 5.028061 15 C 1.751864 4.119531 7.838032 3.021814 4.305913 16 C 5.243936 1.353308 3.591139 3.735922 3.570280 17 C 6.282922 3.617043 3.612167 2.739734 3.636223 18 C 2.538582 6.254546 9.974513 4.391377 5.652433 19 C 6.553714 2.334460 2.344941 4.864764 4.607322 20 C 7.430127 4.111715 2.355134 4.128729 4.657136 21 C 6.014379 4.009933 6.134846 4.166975 1.342666 22 C 1.713053 6.016842 10.166823 5.136766 5.882052 23 C 7.520974 3.591555 1.339651 4.989337 5.044661 24 C 3.980019 7.635411 11.124568 5.184229 6.598341 25 C 7.073087 5.558953 6.733090 3.971739 2.092121 26 C 4.703823 8.732520 12.433943 6.554452 7.738733 27 C 4.976287 8.055962 11.052811 4.898181 6.656482 28 C 6.078348 10.008015 13.532147 7.475370 8.750176 29 C 6.293396 9.421298 12.269231 6.068574 7.805599 30 C 6.766679 10.322800 13.462410 7.271097 8.784647 31 C 8.191227 11.713847 14.717671 8.495769 10.018212 32 H 2.771000 2.246726 6.081433 3.309203 4.111480 33 H 3.256704 3.927895 7.449432 2.608579 2.069566 34 H 3.483164 2.377816 6.331943 3.357050 2.061411 35 H 4.378041 4.857541 6.892596 2.554418 5.192465 36 H 4.784094 3.764681 5.398274 3.126874 5.174535 37 H 3.814450 4.461442 7.026349 3.867100 5.940790 38 H 5.211700 4.636851 6.393233 0.976876 2.402624 39 H 6.491701 4.493267 4.498920 2.312435 3.776855 40 H 6.952301 2.570810 2.609523 5.838445 5.336091 41 H 8.388963 5.195766 2.597753 4.748251 5.427966 42 H 5.957070 3.639262 6.115360 4.846999 2.132610 43 H 2.448648 6.837899 11.133299 6.181022 6.709989 44 H 7.991108 6.561680 7.261429 4.564666 3.133720 45 H 4.433984 8.710030 12.678612 7.052736 7.997341 46 H 4.905906 7.428970 10.124118 3.966386 5.987792 47 H 6.777892 10.869639 14.528867 8.515529 9.663120 48 H 7.117553 9.895838 12.381359 6.222278 8.100315 6 7 8 9 10 6 N 0.000000 7 N 5.029215 0.000000 8 N 6.936202 2.251882 0.000000 9 N 7.612934 10.587358 12.607278 0.000000 10 C 3.231812 2.978324 4.489024 10.381763 0.000000 11 C 2.495784 4.444698 5.942562 10.050958 1.564063 12 C 3.599969 2.425971 3.606601 10.452709 1.547703 13 C 4.667931 3.478179 4.430371 11.816076 1.535206 14 C 3.029167 5.381889 7.016981 10.107957 2.555108 15 C 1.297965 4.853729 6.493832 8.872212 2.561357 16 C 5.508493 4.427155 4.812842 12.918316 2.578670 17 C 5.501536 3.720991 4.674210 12.198478 2.547887 18 C 1.377729 5.925301 7.741517 6.864699 4.445325 19 C 6.837675 5.362073 5.378120 14.207995 3.868439 20 C 6.832721 4.779715 5.248143 13.545395 3.843839 21 C 6.059692 2.199722 1.323819 12.255402 3.596650 22 C 2.314784 6.425298 7.957851 7.772910 4.824186 23 C 7.387348 5.483039 5.557094 14.471050 4.333758 24 C 2.454750 6.624726 8.570300 5.394516 5.552645 25 C 6.343658 1.323639 1.353745 11.604445 4.124031 26 C 3.742918 7.812514 9.656867 4.832849 6.844959 27 C 2.833363 6.408995 8.519385 4.833570 5.606669 28 C 4.878070 8.661655 10.567906 3.510996 7.942395 29 C 4.217854 7.415003 9.535545 3.511490 6.899105 30 C 5.073174 8.488559 10.516882 2.591899 7.971074 31 C 6.468043 9.616058 11.644542 1.163250 9.287970 32 H 3.329203 4.968656 6.113889 10.940683 2.143774 33 H 2.973612 2.718226 4.160855 9.490746 2.159030 34 H 4.115805 3.303914 3.924274 11.171741 2.195736 35 H 2.797735 5.281142 7.152216 9.323218 2.833929 36 H 4.065753 5.523559 6.972131 11.071746 2.767125 37 H 3.266019 6.382018 7.981144 10.157531 3.503958 38 H 3.782733 1.880389 3.986237 9.706564 1.934942 39 H 5.281120 3.495192 4.827670 11.492544 2.705582 40 H 7.564840 6.220709 5.986828 15.049209 4.731588 41 H 7.578653 5.330034 5.788735 13.948947 4.713709 42 H 6.441770 3.229156 2.153610 12.908471 4.004425 43 H 3.358638 7.283768 8.707476 7.742152 5.844714 44 H 7.026159 2.104273 2.151708 11.712017 4.959445 45 H 4.104303 8.237493 9.934986 5.634695 7.139955 46 H 2.453725 5.657288 7.839868 5.653651 4.819006 47 H 5.844252 9.616686 11.452761 3.493163 8.923868 48 H 4.848492 7.543711 9.711698 3.494064 7.222797 11 12 13 14 15 11 C 0.000000 12 C 2.548216 0.000000 13 C 2.524551 2.532999 0.000000 14 C 1.531436 3.909104 3.054272 0.000000 15 C 1.505956 2.923849 3.877414 2.488320 0.000000 16 C 3.127785 3.135918 1.395376 3.747046 4.479817 17 C 3.593920 3.620572 1.397502 3.660224 4.933520 18 C 3.676329 4.477200 5.913800 4.281276 2.221556 19 C 4.414381 4.432050 2.451503 4.768246 5.819610 20 C 4.761156 4.793017 2.442609 4.695634 6.183352 21 C 4.915287 2.534880 3.635307 6.122385 5.456599 22 C 3.916183 4.612409 6.207708 4.755594 2.440271 23 C 5.069038 5.096181 2.798697 5.147039 6.532190 24 C 4.941726 5.599047 7.045921 5.335736 3.585118 25 C 5.638786 3.477971 4.281773 6.566920 6.123005 26 C 6.170328 6.746403 8.346395 6.602583 4.730449 27 C 5.223808 5.837776 7.049871 5.392740 4.123944 28 C 7.362295 7.872549 9.446956 7.680566 5.978149 29 C 6.585844 7.106433 8.318437 6.664121 5.509012 30 C 7.546211 8.035000 9.440070 7.712422 6.308964 31 C 8.920761 9.356323 10.737572 9.019484 7.719511 32 H 1.094382 2.805417 2.638473 2.150819 2.108121 33 H 2.780797 1.092899 3.468572 4.147438 2.568284 34 H 2.783913 1.089591 2.818180 4.245350 3.178045 35 H 2.165339 4.198180 3.523855 1.090826 2.744025 36 H 2.172663 4.235833 2.673642 1.092983 3.443453 37 H 2.164732 4.706087 3.996906 1.093060 2.720906 38 H 3.227578 2.408375 2.736094 3.802267 3.749318 39 H 3.800925 3.832507 2.129514 3.721660 4.968191 40 H 5.113177 5.127811 3.427448 5.521398 6.453003 41 H 5.655223 5.691743 3.428240 5.426109 7.046953 42 H 5.115226 2.876765 3.921278 6.402162 5.667255 43 H 4.951095 5.491902 7.212841 5.795646 3.500682 44 H 6.482233 4.460907 5.089001 7.280410 6.945903 45 H 6.354971 6.928855 8.619650 6.901152 4.859447 46 H 4.571763 5.225655 6.196890 4.642459 3.716102 47 H 8.301382 8.779945 10.434318 8.651533 6.874825 48 H 7.050556 7.531177 8.562386 7.000407 6.140741 16 17 18 19 20 16 C 0.000000 17 C 2.371590 0.000000 18 C 6.644402 6.825235 0.000000 19 C 1.385047 2.783518 8.002109 0.000000 20 C 2.758769 1.391347 8.158011 2.425509 0.000000 21 C 3.870529 4.244841 6.847077 4.629878 4.950680 22 C 6.673735 7.312143 1.373333 8.027320 8.578960 23 C 2.369098 2.386806 8.652018 1.387538 1.386711 24 C 7.916648 7.797190 1.470407 9.264359 9.162570 25 C 5.035464 4.330240 7.196746 5.727756 5.101320 26 C 9.136986 9.159188 2.510334 10.499089 10.521812 27 C 8.105994 7.566375 2.482935 9.402267 8.932783 28 C 10.330362 10.148095 3.779570 11.683705 11.522525 29 C 9.426815 8.730513 3.762131 10.704543 10.085280 30 C 10.466138 9.961875 4.272830 11.782940 11.330331 31 C 11.810559 11.175957 5.701462 13.111903 12.533648 32 H 2.707891 3.887340 4.309474 3.950198 4.850796 33 H 4.156576 4.484054 3.641148 5.487173 5.744479 34 H 2.908879 4.091916 4.857158 4.175346 5.087355 35 H 4.490248 3.861156 4.092863 5.505691 4.991675 36 H 3.260250 3.042411 5.347760 4.042788 3.859463 37 H 4.453918 4.666021 4.301357 5.414974 5.592312 38 H 4.040492 2.882877 4.928980 5.092964 4.209518 39 H 3.351247 1.084172 6.617976 3.867620 2.149947 40 H 2.153048 3.866958 8.651414 1.083495 3.411727 41 H 3.842985 2.166087 8.928196 3.401217 1.084304 42 H 3.775401 4.716036 7.160359 4.453847 5.288526 43 H 7.599924 8.353065 2.219199 8.943658 9.608227 44 H 5.930455 4.897525 7.873939 6.528964 5.582124 45 H 9.266758 9.557199 2.743172 10.632658 10.895398 46 H 7.334430 6.601041 2.669764 8.585713 7.955463 47 H 11.266334 11.180837 4.655367 12.628835 12.554505 48 H 9.760470 8.805976 4.630420 10.982112 10.126010 21 22 23 24 25 21 C 0.000000 22 C 6.922508 0.000000 23 C 5.098644 8.868037 0.000000 24 C 7.827576 2.538653 9.798428 0.000000 25 C 2.093955 7.634709 5.730876 7.865780 0.000000 26 C 8.901065 3.027636 11.106496 1.403350 9.006122 27 C 7.946606 3.775757 9.743681 1.403713 7.628517 28 C 9.926034 4.410315 12.205363 2.425034 9.812315 29 C 9.076794 4.957210 10.973994 2.426056 8.559929 30 C 10.010414 5.217788 12.150887 2.802619 9.613733 31 C 11.229677 6.622572 13.417665 4.231267 10.679533 32 H 4.962703 4.214903 4.850407 5.689733 6.047041 33 H 3.206605 3.826407 6.138698 4.677676 3.864139 34 H 2.653413 4.685629 5.094561 6.118638 4.142357 35 H 6.396424 4.863260 5.690648 4.897385 6.504333 36 H 6.137905 5.780718 4.273582 6.398868 6.584888 37 H 7.009831 4.631454 5.899552 5.364850 7.585327 38 H 3.625015 5.667552 5.128776 5.616737 3.081281 39 H 4.568499 7.292997 3.374745 7.419019 4.181484 40 H 5.187362 8.527082 2.162661 9.978909 6.514728 41 H 5.699857 9.452651 2.144969 9.834474 5.528444 42 H 1.081258 7.033833 5.152006 8.259012 3.153670 43 H 7.668366 1.080797 9.845634 2.947144 8.442545 44 H 3.139688 8.428749 6.347050 8.394528 1.081596 45 H 9.084040 2.731410 11.358663 2.164717 9.416374 46 H 7.311286 4.039090 8.830527 2.147112 6.892973 47 H 10.796531 5.070978 13.200132 3.408466 10.740380 48 H 9.376046 5.899249 11.118538 3.409950 8.632002 26 27 28 29 30 26 C 0.000000 27 C 2.415876 0.000000 28 C 1.384819 2.789754 0.000000 29 C 2.790462 1.385513 2.428113 0.000000 30 C 2.412549 2.411794 1.403437 1.402151 0.000000 31 C 3.717970 3.718547 2.452697 2.453183 1.428649 32 H 6.808066 6.144738 8.076402 7.523521 8.394679 33 H 5.768576 4.980678 6.873013 6.224281 7.074384 34 H 7.161994 6.556214 8.377261 7.864097 8.692906 35 H 6.224658 4.701683 7.168360 5.887667 7.028717 36 H 7.684148 6.378160 8.745848 7.618246 8.722248 37 H 6.508706 5.577687 7.611324 6.828301 7.755813 38 H 6.949806 5.257856 7.802098 6.334579 7.538869 39 H 8.808533 7.009622 9.688728 8.079863 9.369324 40 H 11.155934 10.225331 12.390186 11.555814 12.579027 41 H 11.217729 9.473621 12.144184 10.546320 11.843562 42 H 9.268814 8.536035 10.374877 9.723690 10.586922 43 H 2.920169 4.319732 4.254646 5.319168 5.296961 44 H 9.530688 8.003510 10.220087 8.806821 9.892253 45 H 1.085033 3.405559 2.131124 3.875389 3.389581 46 H 3.393919 1.084033 3.873698 2.147857 3.398559 47 H 2.147062 3.874593 1.084853 3.410638 2.159659 48 H 3.875509 2.148390 3.410832 1.085058 2.158344 31 32 33 34 35 31 C 0.000000 32 H 9.795119 0.000000 33 H 8.393545 3.217597 0.000000 34 H 10.052356 2.607165 1.779436 0.000000 35 H 8.271839 3.058695 4.276060 4.762956 0.000000 36 H 10.002576 2.499387 4.710424 4.519611 1.776559 37 H 9.066684 2.475018 4.847668 4.890207 1.774563 38 H 8.705362 4.035892 2.619165 3.455204 3.509991 39 H 10.513946 4.359710 4.506979 4.537880 3.605733 40 H 13.935266 4.460320 6.171499 4.669321 6.358019 41 H 12.982558 5.840790 6.593115 6.079593 5.573290 42 H 11.852961 4.931214 3.597658 2.556373 6.835662 43 H 6.630856 5.148779 4.666145 5.471022 5.919145 44 H 10.856992 6.977982 4.756210 5.194307 7.094598 45 H 4.581820 6.837653 5.962961 7.186045 6.683166 46 H 4.598052 5.578469 4.491588 6.037333 3.854460 47 H 2.674950 8.953480 7.760069 9.221014 8.184563 48 H 2.675815 8.054422 6.718049 8.380288 6.111281 36 37 38 39 40 36 H 0.000000 37 H 1.772446 0.000000 38 H 4.005764 4.836291 0.000000 39 H 3.257559 4.784944 2.366177 0.000000 40 H 4.821124 6.029826 6.077771 4.951014 0.000000 41 H 4.559645 6.325419 4.749856 2.502321 4.299905 42 H 6.394560 7.191572 4.459994 5.230110 4.799690 43 H 6.816044 5.591199 6.661833 8.352332 9.377705 44 H 7.274585 8.328176 3.608695 4.577492 7.352626 45 H 7.988352 6.710332 7.476274 9.317894 11.200836 46 H 5.554434 4.976847 4.344361 5.990071 9.460587 47 H 9.728488 8.519821 8.833458 10.747084 13.298047 48 H 7.869891 7.249664 6.420566 8.049621 11.891244 41 42 43 44 45 41 H 0.000000 42 H 6.129270 0.000000 43 H 10.499857 7.712628 0.000000 44 H 5.820562 4.170837 9.235868 0.000000 45 H 11.663278 9.331905 2.260232 10.025608 0.000000 46 H 8.450894 7.960494 4.789900 7.246200 4.297517 47 H 13.197378 11.200619 4.704578 11.154165 2.454293 48 H 10.481821 10.109809 6.340910 8.756960 4.960409 46 47 48 46 H 0.000000 47 H 4.958546 0.000000 48 H 2.481533 4.306220 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700853 0.0628083 0.0595624 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.6043536028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-45078.chk" B after Tr= 0.010506 -0.011311 -0.010883 Rot= 0.999999 0.000837 0.000182 -0.000710 Ang= 0.13 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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3468 3172. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2504 1002. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20743742 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 0.000111700 -0.000029385 -0.000304564 2 9 -0.000595721 0.001182006 -0.000126330 3 9 -0.000718187 -0.000146791 -0.000183833 4 8 0.000605655 -0.002557617 0.000122244 5 7 -0.000498783 0.000586685 0.000085266 6 7 0.000780261 0.000418649 -0.000446847 7 7 -0.000294357 0.000141612 -0.000410409 8 7 -0.000816600 0.001435843 0.000122915 9 7 0.000146657 0.000017607 -0.000027884 10 6 -0.000084201 -0.001037766 -0.000333828 11 6 -0.000027392 0.000559033 0.000157606 12 6 0.000705189 -0.000654144 -0.000604316 13 6 -0.000134892 0.000171563 -0.000237465 14 6 0.000202646 0.000398948 0.000135806 15 6 -0.000379272 -0.000029869 0.000405378 16 6 0.000221791 -0.000304305 0.000783608 17 6 0.000240816 0.000531042 0.000709443 18 6 -0.000200500 -0.000231016 -0.000460798 19 6 -0.000432349 -0.000020926 -0.000246742 20 6 -0.000526056 0.000021037 -0.000128730 21 6 0.000697728 -0.000056015 -0.001237319 22 6 -0.000197571 0.000008352 0.000251422 23 6 0.001158497 0.000245953 0.000361725 24 6 -0.000331740 0.000064908 -0.000274260 25 6 -0.000565069 -0.000957657 0.001734277 26 6 -0.000107713 -0.000021087 0.000032421 27 6 -0.000143733 -0.000325765 0.000769668 28 6 0.000225652 0.000126038 -0.000274799 29 6 0.000281142 0.000140339 -0.000248742 30 6 -0.000027850 -0.000103041 0.000305447 31 6 -0.000118613 0.000027915 -0.000083621 32 1 0.000610545 -0.000009108 -0.000484050 33 1 0.000022289 0.000006047 0.000353413 34 1 -0.000508165 -0.000230013 0.000224986 35 1 0.000043436 -0.000093681 -0.000287573 36 1 0.000092539 -0.000030745 -0.000016672 37 1 0.000079403 -0.000017980 -0.000045084 38 1 0.000923558 0.001251634 0.000283297 39 1 -0.000341922 -0.000485503 -0.000354498 40 1 0.000061315 -0.000035235 -0.000013855 41 1 0.000113870 0.000004561 0.000046319 42 1 0.000007710 0.000114751 -0.000115723 43 1 -0.000162484 0.000020946 0.000031866 44 1 -0.000046034 -0.000133878 0.000138723 45 1 0.000045044 0.000041206 -0.000074139 46 1 -0.000032690 0.000042449 -0.000114251 47 1 -0.000059199 -0.000005630 -0.000024081 48 1 -0.000026350 -0.000041966 0.000104582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557617 RMS 0.000482251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294490 RMS 0.000532976 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= 1.07D-04 DEPred=-3.08D-04 R=-3.46D-01 Trust test=-3.46D-01 RLast= 2.80D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00251 0.00356 0.00664 0.00702 Eigenvalues --- 0.01058 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01693 0.01693 0.01776 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 0.02426 Eigenvalues --- 0.02485 0.02529 0.02562 0.03679 0.04621 Eigenvalues --- 0.04830 0.05027 0.05431 0.05599 0.05673 Eigenvalues --- 0.05770 0.06427 0.06917 0.09255 0.12703 Eigenvalues --- 0.14618 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 0.16914 Eigenvalues --- 0.16958 0.17990 0.18402 0.21478 0.22047 Eigenvalues --- 0.22362 0.22715 0.23319 0.23604 0.23752 Eigenvalues --- 0.23935 0.24058 0.24566 0.24660 0.24991 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26352 0.27311 0.27915 0.29046 Eigenvalues --- 0.29326 0.29581 0.31872 0.33178 0.34184 Eigenvalues --- 0.34440 0.34441 0.34457 0.34726 0.34835 Eigenvalues --- 0.35319 0.35393 0.35403 0.35441 0.35482 Eigenvalues --- 0.35505 0.35598 0.35729 0.35829 0.35857 Eigenvalues --- 0.35938 0.38604 0.40894 0.41544 0.42306 Eigenvalues --- 0.42726 0.42989 0.44339 0.45287 0.45323 Eigenvalues --- 0.46577 0.46621 0.47152 0.47384 0.47566 Eigenvalues --- 0.47612 0.48003 0.48128 0.48771 0.51785 Eigenvalues --- 0.52084 0.53401 0.55072 0.56325 0.58034 Eigenvalues --- 0.60732 0.64903 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.19659193D-04. DidBck=T Rises=T En-DIIS coefs: 0.46201 0.53799 Iteration 1 RMS(Cart)= 0.06501977 RMS(Int)= 0.00106149 Iteration 2 RMS(Cart)= 0.00193472 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31054 -0.00035 0.00143 -0.00315 -0.00172 3.30883 R2 3.23720 -0.00031 0.00159 -0.00339 -0.00180 3.23540 R3 2.55738 -0.00055 0.00162 -0.00345 -0.00184 2.55555 R4 2.53157 0.00076 -0.00198 0.00426 0.00228 2.53385 R5 2.65487 -0.00003 -0.00276 0.00515 0.00240 2.65727 R6 1.84603 0.00102 -0.00003 0.00087 0.00083 1.84686 R7 2.55460 -0.00050 -0.00146 0.00239 0.00093 2.55553 R8 2.73702 0.00160 -0.00062 0.00286 0.00224 2.73927 R9 2.53727 0.00015 0.00189 -0.00344 -0.00155 2.53572 R10 2.45280 0.00061 -0.00186 0.00389 0.00202 2.45482 R11 2.60353 -0.00033 -0.00155 0.00265 0.00109 2.60462 R12 2.50132 0.00043 0.00076 -0.00113 -0.00037 2.50094 R13 2.50165 -0.00014 -0.00304 0.00560 0.00256 2.50421 R14 2.55821 -0.00076 -0.00150 0.00223 0.00073 2.55894 R15 2.19822 0.00014 -0.00058 0.00114 0.00056 2.19878 R16 2.95565 -0.00070 -0.00126 0.00127 0.00002 2.95567 R17 2.92473 0.00027 -0.00077 0.00184 0.00107 2.92580 R18 2.90112 0.00058 -0.00021 0.00122 0.00101 2.90213 R19 2.89399 0.00002 -0.00050 0.00096 0.00046 2.89445 R20 2.84584 -0.00032 -0.00117 0.00178 0.00061 2.84645 R21 2.06808 -0.00070 0.00085 -0.00244 -0.00158 2.06650 R22 2.06528 0.00008 0.00035 -0.00057 -0.00021 2.06507 R23 2.05903 0.00048 0.00065 -0.00066 -0.00001 2.05902 R24 2.63688 0.00053 -0.00047 0.00137 0.00090 2.63778 R25 2.64090 -0.00001 -0.00070 0.00133 0.00062 2.64152 R26 2.06136 0.00019 -0.00008 0.00038 0.00030 2.06166 R27 2.06544 -0.00007 0.00011 -0.00030 -0.00019 2.06525 R28 2.06558 0.00003 0.00019 -0.00031 -0.00013 2.06546 R29 2.61736 0.00018 -0.00011 0.00037 0.00026 2.61762 R30 2.62927 0.00018 -0.00028 0.00069 0.00040 2.62967 R31 2.04879 -0.00016 0.00012 -0.00041 -0.00029 2.04850 R32 2.59522 0.00030 0.00013 -0.00002 0.00011 2.59534 R33 2.77867 -0.00019 -0.00027 0.00029 0.00002 2.77869 R34 2.62207 -0.00034 -0.00002 -0.00027 -0.00029 2.62177 R35 2.04751 -0.00004 -0.00020 0.00034 0.00014 2.04765 R36 2.62050 -0.00029 -0.00013 -0.00003 -0.00016 2.62035 R37 2.04904 -0.00008 -0.00021 0.00030 0.00009 2.04913 R38 2.04328 -0.00014 0.00010 -0.00035 -0.00025 2.04303 R39 2.04241 -0.00008 -0.00036 0.00058 0.00022 2.04263 R40 2.65195 0.00009 -0.00119 0.00231 0.00112 2.65307 R41 2.65263 -0.00050 -0.00155 0.00245 0.00090 2.65354 R42 2.04392 -0.00019 -0.00040 0.00054 0.00014 2.04406 R43 2.61693 0.00022 0.00025 -0.00027 -0.00002 2.61691 R44 2.05042 -0.00008 0.00049 -0.00102 -0.00053 2.04989 R45 2.61824 0.00028 0.00045 -0.00061 -0.00016 2.61808 R46 2.04853 0.00009 0.00055 -0.00093 -0.00038 2.04815 R47 2.65211 -0.00026 -0.00121 0.00205 0.00084 2.65295 R48 2.05007 -0.00006 0.00009 -0.00024 -0.00015 2.04993 R49 2.64968 -0.00007 -0.00083 0.00149 0.00066 2.65035 R50 2.05046 -0.00012 -0.00001 -0.00011 -0.00012 2.05034 R51 2.69976 0.00008 0.00127 -0.00230 -0.00103 2.69872 A1 1.56269 -0.00004 -0.00160 0.00291 0.00131 1.56400 A2 1.87264 0.00072 0.00100 -0.00005 0.00095 1.87359 A3 2.09503 0.00203 0.00041 0.00257 0.00298 2.09800 A4 1.91020 -0.00062 -0.00096 0.00075 -0.00021 1.91000 A5 2.27737 -0.00141 0.00047 -0.00319 -0.00272 2.27465 A6 1.95860 -0.00037 0.00075 -0.00194 -0.00119 1.95741 A7 1.79553 -0.00048 -0.00258 0.00401 0.00144 1.79697 A8 1.79576 -0.00147 -0.00361 0.00411 0.00050 1.79626 A9 1.87910 -0.00224 -0.00319 -0.00054 -0.00373 1.87537 A10 1.90449 0.00150 0.00026 0.00318 0.00344 1.90793 A11 1.92828 0.00092 0.00254 -0.00048 0.00206 1.93034 A12 1.91895 0.00029 0.00010 -0.00096 -0.00085 1.91810 A13 1.90389 0.00184 0.00069 0.00314 0.00382 1.90771 A14 1.92851 -0.00229 -0.00046 -0.00425 -0.00471 1.92380 A15 1.94184 -0.00002 -0.00222 0.00362 0.00142 1.94326 A16 1.97353 -0.00022 -0.00287 0.00402 0.00117 1.97470 A17 1.85254 0.00029 0.00170 -0.00089 0.00081 1.85335 A18 1.92008 -0.00003 -0.00129 0.00129 0.00002 1.92010 A19 1.89981 0.00001 0.00378 -0.00625 -0.00247 1.89734 A20 1.87223 -0.00001 0.00143 -0.00262 -0.00119 1.87104 A21 1.94578 0.00202 0.00105 0.00203 0.00306 1.94884 A22 1.88914 0.00009 0.00288 -0.00079 0.00206 1.89121 A23 1.88132 -0.00137 -0.00139 -0.00379 -0.00518 1.87614 A24 1.89311 -0.00026 -0.00171 0.00579 0.00407 1.89719 A25 1.94686 -0.00074 -0.00179 -0.00078 -0.00256 1.94430 A26 1.90658 0.00026 0.00114 -0.00262 -0.00147 1.90510 A27 2.15015 -0.00029 0.00090 -0.00217 -0.00129 2.14886 A28 2.10422 0.00059 -0.00082 0.00250 0.00166 2.10588 A29 2.02877 -0.00030 -0.00008 -0.00024 -0.00032 2.02845 A30 1.92330 0.00031 -0.00336 0.00712 0.00376 1.92706 A31 1.93120 0.00003 0.00018 -0.00025 -0.00007 1.93113 A32 1.92016 -0.00001 0.00093 -0.00179 -0.00087 1.91929 A33 1.90034 -0.00017 0.00074 -0.00177 -0.00103 1.89931 A34 1.89710 -0.00015 0.00056 -0.00143 -0.00087 1.89623 A35 1.89104 -0.00003 0.00102 -0.00205 -0.00103 1.89001 A36 1.98053 0.00022 0.00074 -0.00098 -0.00024 1.98029 A37 2.10991 -0.00032 0.00052 -0.00154 -0.00102 2.10889 A38 2.19232 0.00010 -0.00114 0.00225 0.00112 2.19345 A39 2.08283 0.00020 0.00009 0.00015 0.00023 2.08306 A40 2.04143 -0.00023 -0.00012 -0.00016 -0.00029 2.04114 A41 2.15891 0.00003 0.00003 0.00005 0.00008 2.15898 A42 2.13438 0.00012 -0.00023 0.00065 0.00043 2.13481 A43 2.05343 0.00044 -0.00212 0.00512 0.00299 2.05642 A44 2.09537 -0.00055 0.00234 -0.00577 -0.00344 2.09193 A45 1.99979 0.00012 -0.00049 0.00110 0.00061 2.00040 A46 2.07731 -0.00019 -0.00247 0.00434 0.00187 2.07918 A47 2.20609 0.00007 0.00295 -0.00543 -0.00248 2.20361 A48 2.04907 -0.00001 0.00060 -0.00116 -0.00056 2.04851 A49 2.11087 -0.00003 0.00039 -0.00082 -0.00042 2.11044 A50 2.12325 0.00004 -0.00099 0.00198 0.00098 2.12423 A51 2.06726 0.00002 0.00101 -0.00193 -0.00092 2.06634 A52 2.12207 -0.00011 0.00060 -0.00136 -0.00075 2.12132 A53 2.09385 0.00009 -0.00161 0.00329 0.00168 2.09553 A54 1.92480 0.00129 0.00296 -0.00329 -0.00033 1.92447 A55 2.14461 -0.00055 -0.00067 0.00035 -0.00032 2.14429 A56 2.21375 -0.00074 -0.00229 0.00292 0.00063 2.21438 A57 1.92315 0.00006 0.00061 -0.00110 -0.00049 1.92266 A58 2.10746 -0.00017 0.00036 -0.00104 -0.00068 2.10678 A59 2.25255 0.00011 -0.00096 0.00214 0.00118 2.25373 A60 2.06972 -0.00007 0.00040 -0.00083 -0.00043 2.06929 A61 2.08550 -0.00007 0.00094 -0.00183 -0.00089 2.08461 A62 2.12796 0.00014 -0.00133 0.00266 0.00132 2.12928 A63 2.12454 0.00025 0.00255 -0.00436 -0.00181 2.12273 A64 2.08559 -0.00012 -0.00228 0.00410 0.00182 2.08741 A65 2.07306 -0.00014 -0.00026 0.00025 -0.00001 2.07305 A66 1.99846 0.00128 0.00418 -0.00560 -0.00142 1.99704 A67 2.12469 -0.00061 -0.00150 0.00176 0.00026 2.12495 A68 2.16002 -0.00067 -0.00268 0.00383 0.00115 2.16118 A69 2.10940 0.00007 0.00027 -0.00038 -0.00011 2.10929 A70 2.10071 0.00001 -0.00087 0.00169 0.00082 2.10153 A71 2.07304 -0.00008 0.00059 -0.00130 -0.00071 2.07234 A72 2.10955 0.00012 -0.00087 0.00183 0.00096 2.11051 A73 2.07285 0.00003 -0.00223 0.00430 0.00208 2.07493 A74 2.10078 -0.00015 0.00309 -0.00613 -0.00304 2.09774 A75 2.09129 0.00000 0.00110 -0.00206 -0.00096 2.09033 A76 2.09937 -0.00002 0.00149 -0.00284 -0.00135 2.09802 A77 2.09252 0.00002 -0.00259 0.00490 0.00231 2.09483 A78 2.09095 0.00001 0.00214 -0.00401 -0.00187 2.08908 A79 2.10025 -0.00003 0.00035 -0.00072 -0.00037 2.09988 A80 2.09199 0.00002 -0.00250 0.00474 0.00224 2.09423 A81 2.09212 -0.00007 -0.00239 0.00438 0.00198 2.09410 A82 2.09440 0.00011 0.00073 -0.00120 -0.00047 2.09394 A83 2.09666 -0.00003 0.00167 -0.00318 -0.00152 2.09514 A84 3.14226 -0.00010 -0.00107 -0.00029 -0.00135 3.14091 A85 3.14075 0.00003 0.00020 0.00032 0.00052 3.14127 D1 0.00586 0.00005 0.00027 0.00075 0.00102 0.00688 D2 3.11765 0.00004 0.00514 -0.00845 -0.00332 3.11434 D3 -0.00269 -0.00009 -0.00122 0.00032 -0.00090 -0.00359 D4 3.13244 -0.00005 -0.00066 0.00011 -0.00055 3.13189 D5 -2.79820 0.00117 0.01409 -0.00786 0.00624 -2.79196 D6 -0.71606 0.00107 0.01253 -0.00754 0.00498 -0.71108 D7 1.40753 -0.00022 0.01375 -0.01106 0.00269 1.41022 D8 3.10540 0.00008 0.00066 0.00072 0.00139 3.10679 D9 -0.00304 0.00014 0.00276 -0.00269 0.00008 -0.00296 D10 -1.00063 -0.00038 -0.00076 0.00026 -0.00050 -1.00114 D11 1.08012 0.00056 -0.00040 0.00810 0.00769 1.08781 D12 3.14034 0.00018 0.00174 0.00250 0.00424 -3.13860 D13 2.09985 -0.00042 -0.00339 0.00461 0.00122 2.10107 D14 -2.10258 0.00053 -0.00303 0.01245 0.00941 -2.09317 D15 -0.04236 0.00015 -0.00089 0.00685 0.00596 -0.03639 D16 -0.00193 -0.00018 -0.00292 0.00222 -0.00070 -0.00263 D17 -3.13752 -0.00001 -0.00327 0.00556 0.00230 -3.13522 D18 -3.10578 -0.00020 -0.00053 -0.00182 -0.00234 -3.10812 D19 0.04181 -0.00003 -0.00088 0.00152 0.00065 0.04247 D20 -0.00728 0.00000 0.00077 -0.00159 -0.00082 -0.00810 D21 -3.11742 0.00002 -0.00440 0.00820 0.00381 -3.11361 D22 0.00523 -0.00007 -0.00178 0.00189 0.00011 0.00534 D23 -3.13314 -0.00000 0.00013 -0.00007 0.00007 -3.13307 D24 0.00716 -0.00005 -0.00180 0.00236 0.00056 0.00773 D25 -3.14058 -0.00002 -0.00157 0.00245 0.00088 -3.13970 D26 0.00587 0.00014 0.00166 -0.00069 0.00097 0.00685 D27 3.14116 -0.00004 0.00204 -0.00422 -0.00217 3.13899 D28 -0.00831 -0.00005 0.00013 -0.00110 -0.00097 -0.00928 D29 3.13957 -0.00008 -0.00011 -0.00118 -0.00129 3.13828 D30 -0.94109 0.00016 0.02715 -0.03335 -0.00620 -0.94729 D31 1.23002 -0.00007 0.02156 -0.02573 -0.00417 1.22585 D32 -3.00520 -0.00002 0.02280 -0.02727 -0.00447 -3.00968 D33 -3.01398 -0.00049 0.02865 -0.03631 -0.00766 -3.02164 D34 -0.84287 -0.00072 0.02307 -0.02869 -0.00563 -0.84851 D35 1.20509 -0.00067 0.02430 -0.03024 -0.00594 1.19915 D36 1.15189 0.00099 0.02872 -0.03246 -0.00374 1.14815 D37 -2.96018 0.00076 0.02313 -0.02484 -0.00171 -2.96190 D38 -0.91222 0.00081 0.02437 -0.02638 -0.00201 -0.91424 D39 1.11621 0.00193 0.02804 0.02844 0.05649 1.17270 D40 -0.96218 0.00076 0.02496 0.02451 0.04946 -0.91272 D41 -3.06277 0.00107 0.02576 0.02446 0.05022 -3.01256 D42 -3.10974 0.00027 0.02438 0.02911 0.05350 -3.05625 D43 1.09505 -0.00089 0.02130 0.02518 0.04647 1.14152 D44 -1.00555 -0.00059 0.02210 0.02513 0.04722 -0.95832 D45 -1.00724 0.00127 0.02501 0.02967 0.05469 -0.95255 D46 -3.08563 0.00011 0.02193 0.02574 0.04766 -3.03797 D47 1.09696 0.00041 0.02272 0.02569 0.04842 1.14538 D48 3.13003 0.00039 0.04107 0.03039 0.07147 -3.08169 D49 -0.00069 -0.00001 0.04067 0.01973 0.06041 0.05972 D50 1.06768 0.00147 0.04305 0.02943 0.07247 1.14015 D51 -2.06305 0.00107 0.04265 0.01876 0.06141 -2.00163 D52 -1.04381 0.00137 0.04277 0.03126 0.07403 -0.96978 D53 2.10865 0.00097 0.04237 0.02060 0.06298 2.17163 D54 1.13200 -0.00025 -0.00546 0.00542 -0.00005 1.13195 D55 -0.97064 -0.00027 -0.00431 0.00314 -0.00117 -0.97181 D56 -3.05965 -0.00024 -0.00629 0.00700 0.00070 -3.05895 D57 -1.06898 0.00008 0.00082 -0.00344 -0.00262 -1.07159 D58 3.11157 0.00006 0.00197 -0.00572 -0.00374 3.10783 D59 1.02256 0.00008 -0.00001 -0.00186 -0.00187 1.02069 D60 -3.11578 0.00010 -0.00239 0.00264 0.00025 -3.11552 D61 1.06477 0.00009 -0.00124 0.00036 -0.00087 1.06390 D62 -1.02424 0.00011 -0.00322 0.00422 0.00100 -1.02324 D63 1.94122 0.00014 0.00033 0.00053 0.00087 1.94209 D64 -1.23399 0.00013 0.00585 -0.00992 -0.00406 -1.23805 D65 -2.15903 -0.00007 -0.00568 0.00930 0.00362 -2.15541 D66 0.94894 -0.00008 -0.00016 -0.00115 -0.00131 0.94763 D67 -0.09514 -0.00008 -0.00103 0.00101 -0.00002 -0.09517 D68 3.01283 -0.00009 0.00448 -0.00944 -0.00495 3.00788 D69 -0.00298 0.00051 0.00397 -0.00046 0.00352 0.00054 D70 -3.13797 -0.00017 0.00047 -0.00612 -0.00564 3.13958 D71 3.12818 0.00090 0.00434 0.00980 0.01414 -3.14087 D72 -0.00681 0.00021 0.00084 0.00413 0.00498 -0.00183 D73 3.13765 0.00012 -0.00075 0.00562 0.00487 -3.14066 D74 0.00047 0.00043 0.00191 0.00668 0.00860 0.00907 D75 0.00620 -0.00025 -0.00113 -0.00431 -0.00544 0.00076 D76 -3.13098 0.00006 0.00153 -0.00326 -0.00171 -3.13270 D77 -3.13238 -0.00072 -0.00363 -0.00663 -0.01026 3.14054 D78 0.00821 -0.00058 -0.00296 -0.00515 -0.00810 0.00011 D79 0.00275 -0.00004 -0.00021 -0.00109 -0.00130 0.00145 D80 -3.13985 0.00010 0.00047 0.00039 0.00086 -3.13899 D81 -0.00170 0.00012 0.00078 0.00152 0.00230 0.00060 D82 3.14039 0.00015 0.00066 0.00214 0.00280 -3.14000 D83 3.13539 -0.00020 -0.00197 0.00046 -0.00149 3.13390 D84 -0.00572 -0.00016 -0.00209 0.00109 -0.00099 -0.00671 D85 -0.00071 0.00011 0.00195 -0.00130 0.00065 -0.00006 D86 -3.13515 0.00007 0.00132 -0.00105 0.00027 -3.13488 D87 3.13738 0.00003 -0.00015 0.00085 0.00070 3.13808 D88 0.00294 -0.00001 -0.00078 0.00110 0.00033 0.00327 D89 -3.02780 -0.00007 0.00032 -0.00243 -0.00211 -3.02991 D90 0.11461 -0.00007 0.00052 -0.00294 -0.00242 0.11219 D91 0.11743 0.00001 0.00249 -0.00466 -0.00216 0.11527 D92 -3.02335 0.00000 0.00270 -0.00517 -0.00247 -3.02582 D93 -3.14126 -0.00001 -0.00035 0.00065 0.00029 -3.14096 D94 0.00226 -0.00011 -0.00020 -0.00200 -0.00220 0.00006 D95 0.00134 -0.00014 -0.00104 -0.00084 -0.00188 -0.00054 D96 -3.13833 -0.00025 -0.00088 -0.00350 -0.00438 3.14048 D97 3.14078 -0.00003 0.00008 -0.00088 -0.00080 3.13998 D98 -0.00275 0.00007 -0.00008 0.00180 0.00172 -0.00103 D99 -0.00130 -0.00007 0.00020 -0.00149 -0.00129 -0.00259 D100 3.13836 0.00003 0.00004 0.00118 0.00123 3.13958 D101 -3.13540 -0.00001 0.00045 -0.00100 -0.00055 -3.13595 D102 0.01457 -0.00001 0.00130 -0.00259 -0.00129 0.01327 D103 0.00538 -0.00000 0.00025 -0.00048 -0.00024 0.00514 D104 -3.12784 -0.00000 0.00109 -0.00208 -0.00099 -3.12882 D105 3.13659 0.00001 -0.00067 0.00138 0.00071 3.13731 D106 -0.00302 0.00001 -0.00078 0.00159 0.00081 -0.00221 D107 -0.00421 0.00000 -0.00047 0.00088 0.00041 -0.00380 D108 3.13936 0.00000 -0.00058 0.00110 0.00051 3.13987 D109 -0.00286 0.00000 0.00015 -0.00027 -0.00012 -0.00298 D110 -3.14044 0.00000 0.00039 -0.00067 -0.00028 -3.14071 D111 3.13048 0.00000 -0.00069 0.00132 0.00063 3.13111 D112 -0.00709 0.00000 -0.00045 0.00092 0.00047 -0.00663 D113 0.00054 0.00000 0.00029 -0.00052 -0.00023 0.00031 D114 -3.13944 -0.00000 -0.00003 -0.00003 -0.00006 -3.13950 D115 3.14013 0.00000 0.00040 -0.00073 -0.00033 3.13980 D116 0.00014 -0.00000 0.00008 -0.00023 -0.00015 -0.00001 D117 -0.00090 0.00000 -0.00033 0.00063 0.00030 -0.00060 D118 -3.14113 0.00001 0.00004 0.00009 0.00014 -3.14099 D119 3.13669 -0.00000 -0.00056 0.00101 0.00045 3.13714 D120 -0.00354 0.00001 -0.00018 0.00047 0.00029 -0.00325 D121 0.00205 -0.00000 0.00011 -0.00024 -0.00012 0.00192 D122 -3.14091 -0.00001 -0.00027 0.00030 0.00004 -3.14087 D123 -3.14115 0.00000 0.00043 -0.00074 -0.00030 -3.14145 D124 -0.00091 -0.00000 0.00006 -0.00020 -0.00014 -0.00105 Item Value Threshold Converged? Maximum Force 0.002294 0.000002 NO RMS Force 0.000533 0.000001 NO Maximum Displacement 0.403467 0.000006 NO RMS Displacement 0.065296 0.000004 NO Predicted change in Energy=-3.776821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.775119 -1.689393 2.588767 2 9 0 -3.595219 -1.080312 1.737869 3 9 0 -6.986297 -1.121260 -1.485409 4 8 0 -0.855176 0.291807 -1.241185 5 7 0 -2.162295 2.047575 0.731905 6 7 0 1.556765 -1.012720 0.244483 7 7 0 -1.846936 2.761933 -0.372193 8 7 0 -3.555735 3.734773 0.723554 9 7 0 8.662309 0.921581 -1.696910 10 6 0 -1.554481 -0.200040 -0.124779 11 6 0 -0.882204 -1.549125 0.292752 12 6 0 -1.451595 0.820985 1.034557 13 6 0 -3.026987 -0.454797 -0.478781 14 6 0 -0.813871 -2.525835 -0.885130 15 6 0 0.487804 -1.367329 0.891838 16 6 0 -3.973562 -0.879121 0.455218 17 6 0 -3.489030 -0.266512 -1.784538 18 6 0 2.666730 -0.965665 1.060264 19 6 0 -5.304728 -1.110258 0.149752 20 6 0 -4.815563 -0.485947 -2.143139 21 6 0 -3.182694 2.640213 1.370749 22 6 0 2.428693 -1.303176 2.370086 23 6 0 -5.702711 -0.905316 -1.163427 24 6 0 3.961089 -0.570022 0.485606 25 6 0 -2.714115 3.761059 -0.336944 26 6 0 5.147908 -0.631113 1.233127 27 6 0 4.021233 -0.118140 -0.842527 28 6 0 6.357406 -0.248216 0.677973 29 6 0 5.225260 0.266267 -1.409943 30 6 0 6.402560 0.204159 -0.650258 31 6 0 7.647594 0.599425 -1.227433 32 1 0 -1.520170 -1.980171 1.069307 33 1 0 -0.398328 1.064081 1.194908 34 1 0 -1.870115 0.418935 1.956728 35 1 0 -0.161493 -2.134095 -1.666916 36 1 0 -1.808591 -2.691791 -1.306299 37 1 0 -0.418514 -3.488023 -0.549690 38 1 0 -1.044031 1.248576 -1.305025 39 1 0 -2.773699 0.054765 -2.532992 40 1 0 -6.002231 -1.437071 0.911856 41 1 0 -5.160197 -0.337327 -3.160468 42 1 0 -3.605910 2.252192 2.286805 43 1 0 3.118664 -1.339529 3.201348 44 1 0 -2.729428 4.528614 -1.098935 45 1 0 5.133799 -0.987312 2.257634 46 1 0 3.106313 -0.071807 -1.421722 47 1 0 7.268216 -0.300443 1.264858 48 1 0 5.260040 0.615741 -2.436523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.493870 0.000000 3 F 8.784148 4.678740 0.000000 4 O 4.609941 4.273793 6.296590 0.000000 5 N 5.103065 3.584538 6.182960 2.946925 0.000000 6 N 2.562133 5.364486 8.717122 3.118728 4.840909 7 N 5.954558 4.719291 6.536932 2.800046 1.352328 8 N 7.187274 4.920918 6.342660 4.796586 2.188237 9 N 9.348368 12.886128 15.782801 9.549180 11.150743 10 C 3.874086 2.899819 5.674908 1.406166 2.480951 11 C 2.835150 3.109438 6.372196 2.396398 3.842881 12 C 3.698084 2.950373 6.384001 2.411378 1.449557 13 C 5.038858 2.372276 4.139276 2.419802 2.911240 14 C 3.910560 4.087243 6.358617 2.840350 5.034792 15 C 1.750955 4.179621 7.846913 3.017634 4.325526 16 C 5.268638 1.352337 3.591829 3.738072 3.452939 17 C 6.271631 3.616752 3.612610 2.746659 3.667112 18 C 2.537380 6.299548 9.984267 4.391096 5.701484 19 C 6.576377 2.333545 2.345538 4.868162 4.492850 20 C 7.422597 4.111536 2.355487 4.135587 4.660949 21 C 5.991106 3.761284 6.064133 4.213615 1.341848 22 C 1.712102 6.061096 10.175459 5.135080 5.915094 23 C 7.527019 3.590218 1.340857 4.993770 4.984615 24 C 3.978277 7.676351 11.137056 5.188542 6.663957 25 C 7.102251 5.340418 6.588441 4.038442 2.093554 26 C 4.698829 8.769197 12.444662 6.558279 7.801645 27 C 4.977939 8.099047 11.071823 4.909822 6.738337 28 C 6.073719 10.043432 13.546101 7.483057 8.823768 29 C 6.294287 9.461652 12.290365 6.082832 7.895350 30 C 6.763499 10.358987 13.480197 7.282281 8.869347 31 C 8.187367 11.747995 14.736963 8.508345 10.107921 32 H 2.767970 2.358507 6.094494 3.307941 4.092542 33 H 3.301733 3.887589 7.440507 2.596087 2.072007 34 H 3.441189 2.296003 6.355771 3.357515 2.058647 35 H 4.380164 4.949090 6.901936 2.558797 5.219570 36 H 4.780366 3.880189 5.413620 3.132905 5.171167 37 H 3.809166 4.595809 7.043644 3.867293 5.943577 38 H 5.206014 4.603421 6.399936 0.977317 2.457234 39 H 6.470596 4.494836 4.497383 2.325012 3.873585 40 H 6.986284 2.569684 2.610556 5.840956 5.188472 41 H 8.373157 5.195660 2.599041 4.755277 5.461295 42 H 5.900906 3.377429 6.085786 4.884297 2.131573 43 H 2.447420 6.876423 11.141076 6.179706 6.742341 44 H 8.033966 6.344849 7.084588 4.635040 3.135151 45 H 4.427263 8.744974 12.685624 7.053064 8.048067 46 H 4.912746 7.477342 10.147226 3.982237 6.073560 47 H 6.770688 10.901658 14.540593 8.521767 9.733024 48 H 7.119109 9.935682 12.405425 6.239362 8.196350 6 7 8 9 10 6 N 0.000000 7 N 5.119910 0.000000 8 N 6.993273 2.251017 0.000000 9 N 7.615726 10.751093 12.769233 0.000000 10 C 3.236767 2.986641 4.495269 10.397713 0.000000 11 C 2.497725 4.467446 5.937419 10.057876 1.564071 12 C 3.610668 2.429510 3.607533 10.476741 1.548268 13 C 4.673883 3.428007 4.390636 11.832917 1.535739 14 C 3.030752 5.412099 7.021460 10.116405 2.556552 15 C 1.299035 4.909133 6.512294 8.874867 2.562616 16 C 5.535953 4.297025 4.640539 12.943702 2.578662 17 C 5.489426 3.723261 4.722845 12.209598 2.549843 18 C 1.378308 6.026615 7.805547 6.863722 4.450745 19 C 6.862840 5.217530 5.182910 14.234348 3.868878 20 C 6.825306 4.743177 5.255433 13.558514 3.845800 21 C 6.088914 2.199298 1.325172 12.355903 3.599266 22 C 2.315774 6.505859 7.994084 7.768396 4.827726 23 C 7.395522 5.379756 5.449828 14.490548 4.334053 24 C 2.456602 6.750622 8.665480 5.393489 5.561562 25 C 6.431753 1.323441 1.354131 11.804032 4.132804 26 C 3.744242 7.938365 9.750591 4.831873 6.852135 27 C 2.838216 6.553735 8.643379 4.832244 5.622318 28 C 4.880424 8.801993 10.683476 3.510138 7.952653 29 C 4.222653 7.571078 9.679268 3.510711 6.916212 30 C 5.075735 8.641395 10.654588 2.591648 7.984611 31 C 6.470220 9.775171 11.796243 1.163546 9.302321 32 H 3.329237 4.967117 6.076484 10.943263 2.143802 33 H 3.006460 2.727081 4.162210 9.511996 2.162467 34 H 4.089612 3.303641 3.918777 11.159466 2.194407 35 H 2.804165 5.337425 7.188799 9.337963 2.838868 36 H 4.068148 5.533274 6.962294 11.083717 2.769366 37 H 3.264899 6.413567 7.976973 10.159826 3.504541 38 H 3.778701 1.950661 4.074920 9.719750 1.937015 39 H 5.254219 3.585624 4.975855 11.499247 2.711256 40 H 7.600255 6.045403 5.724401 15.080373 4.731525 41 H 7.560915 5.325185 5.851660 13.956667 4.715447 42 H 6.440803 3.228637 2.155068 12.967255 4.004689 43 H 3.359968 7.365417 8.742747 7.735474 5.848063 44 H 7.133205 2.104307 2.152774 11.964110 4.968868 45 H 4.104704 8.348861 10.007972 5.633176 7.143443 46 H 2.462247 5.802264 7.967130 5.650809 4.839578 47 H 5.845440 9.754182 11.564337 3.494125 8.932029 48 H 4.853239 7.705628 9.870783 3.495140 7.242055 11 12 13 14 15 11 C 0.000000 12 C 2.547920 0.000000 13 C 2.528421 2.529757 0.000000 14 C 1.531678 3.910638 3.058137 0.000000 15 C 1.506278 2.927517 3.881375 2.488796 0.000000 16 C 3.167301 3.096176 1.395854 3.806816 4.509187 17 C 3.571523 3.644322 1.397833 3.615238 4.918332 18 C 3.677557 4.489251 5.920140 4.281737 2.222030 19 C 4.446547 4.399911 2.452098 4.821062 5.845529 20 C 4.747128 4.808545 2.443371 4.664469 6.173623 21 C 4.899478 2.533638 3.608891 6.114603 5.455484 22 C 3.916356 4.620858 6.212909 4.754529 2.440570 23 C 5.076637 5.087557 2.798429 5.157935 6.539117 24 C 4.945030 5.615461 7.055249 5.338948 3.586702 25 C 5.652474 3.481236 4.229828 6.590635 6.169485 26 C 6.171652 6.760285 8.354079 6.604528 4.730228 27 C 5.232616 5.861506 7.065625 5.401578 4.129602 28 C 7.365644 7.889921 9.457674 7.684924 5.979162 29 C 6.595145 7.131879 8.335862 6.674007 5.514556 30 C 7.551891 8.056478 9.454099 7.719126 6.311258 31 C 8.926628 9.378749 10.752607 9.026672 7.721530 32 H 1.093544 2.802210 2.644588 2.148588 2.106900 33 H 2.806575 1.092786 3.466710 4.169740 2.605540 34 H 2.760080 1.089588 2.834337 4.226521 3.143964 35 H 2.168390 4.206520 3.527430 1.090984 2.748952 36 H 2.172751 4.236348 2.678323 1.092883 3.443753 37 H 2.164266 4.705810 4.001203 1.092993 2.719698 38 H 3.225866 2.413003 2.741582 3.804663 3.743752 39 H 3.759661 3.881038 2.131570 3.635364 4.938543 40 H 5.158539 5.081550 3.427945 5.597646 6.490440 41 H 5.629779 5.717836 3.428677 5.371897 7.027233 42 H 5.083781 2.873595 3.912979 6.378573 5.639624 43 H 4.950839 5.500007 7.217696 5.794088 3.500862 44 H 6.502918 4.464433 5.030658 7.313024 7.005420 45 H 6.353635 6.937815 8.623803 6.900638 4.857477 46 H 4.585865 5.254038 6.217170 4.655967 3.726597 47 H 8.302622 8.794643 10.442955 8.654186 6.873963 48 H 7.061356 7.558874 8.582170 7.012041 6.146934 16 17 18 19 20 16 C 0.000000 17 C 2.372039 0.000000 18 C 6.668361 6.817264 0.000000 19 C 1.385185 2.783909 8.024592 0.000000 20 C 2.759531 1.391559 8.153320 2.426190 0.000000 21 C 3.721475 4.301015 6.878555 4.478828 4.978609 22 C 6.695925 7.304452 1.373394 8.048161 8.574165 23 C 2.368682 2.386260 8.660022 1.387383 1.386628 24 C 7.940728 7.794225 1.470419 9.287628 9.162259 25 C 4.872883 4.349408 7.297095 5.538762 5.071044 26 C 9.157940 9.156196 2.509592 10.519548 10.520979 27 C 8.135108 7.570565 2.484671 9.430932 8.939566 28 C 10.352612 10.149709 3.779150 11.705875 11.526076 29 C 9.455637 8.738594 3.763729 10.733505 10.095620 30 C 10.490924 9.967531 4.272096 11.807976 11.338043 31 C 11.835062 11.184123 5.700182 13.137059 12.543797 32 H 2.758360 3.867489 4.308066 3.990641 4.838609 33 H 4.135876 4.494443 3.678665 5.467437 5.749531 34 H 2.892053 4.133739 4.827393 4.171351 5.128683 35 H 4.539855 3.817617 4.098973 5.549900 4.960196 36 H 3.328035 2.989074 5.348703 4.104181 3.822031 37 H 4.522674 4.618555 4.298019 5.478876 5.557480 38 H 4.025879 2.916067 4.926175 5.082717 4.235028 39 H 3.352792 1.084021 6.599320 3.867881 2.147921 40 H 2.152980 3.867419 8.683036 1.083568 3.412596 41 H 3.843804 2.165871 8.914604 3.402333 1.084352 42 H 3.646230 4.788879 7.155767 4.331172 5.346501 43 H 7.619244 8.346978 2.219969 8.962050 9.604380 44 H 5.762539 4.903089 7.997984 6.323629 5.530656 45 H 9.284634 9.550491 2.742371 10.649936 10.890729 46 H 7.368806 6.608184 2.674410 8.619370 7.965430 47 H 11.285741 11.181158 4.653821 12.648248 12.556535 48 H 9.790618 8.817578 4.631806 11.012821 10.139900 21 22 23 24 25 21 C 0.000000 22 C 6.930848 0.000000 23 C 5.034214 8.874894 0.000000 24 C 7.881798 2.537128 9.809219 0.000000 25 C 2.095728 7.708629 5.602663 7.999575 0.000000 26 C 8.950947 3.022991 11.115511 1.403944 9.141537 27 C 8.025190 3.776424 9.761031 1.404191 7.789012 28 C 9.991821 4.405789 12.217568 2.425469 9.969797 29 C 9.168510 4.957072 10.993359 2.427059 8.740628 30 C 10.094351 5.214035 12.166835 2.801843 9.790989 31 C 11.323008 6.618079 13.434992 4.229944 10.869863 32 H 4.919635 4.212346 4.861488 5.689765 6.030320 33 H 3.204342 3.870012 6.129988 4.709344 3.870804 34 H 2.645810 4.649331 5.116425 6.094684 4.140417 35 H 6.414755 4.867944 5.698113 4.906665 6.560300 36 H 6.122500 5.779156 4.286733 6.403283 6.587783 37 H 6.991714 4.626580 5.913527 5.363533 7.606855 38 H 3.697337 5.663717 5.134452 5.618264 3.168427 39 H 4.700107 7.276610 3.372918 7.406731 4.308456 40 H 4.978415 8.557151 2.163163 10.010055 6.276285 41 H 5.771324 9.439870 2.145951 9.825776 5.545482 42 H 1.081124 7.004570 5.125479 8.274580 3.155318 43 H 7.674410 1.080916 9.851724 2.945688 8.518029 44 H 3.141790 8.523502 6.194527 8.559783 1.081668 45 H 9.116445 2.725806 11.363993 2.165517 9.532503 46 H 7.396254 4.043915 8.852139 2.148665 7.053013 47 H 10.857264 5.064384 13.210124 3.408371 10.895343 48 H 9.480168 5.899344 11.140750 3.410593 8.825441 26 27 28 29 30 26 C 0.000000 27 C 2.416791 0.000000 28 C 1.384808 2.790438 0.000000 29 C 2.792328 1.385428 2.430193 0.000000 30 C 2.412255 2.410718 1.403880 1.402502 0.000000 31 C 3.717124 3.716658 2.452274 2.451939 1.428102 32 H 6.805149 6.150562 8.075210 7.529541 8.396299 33 H 5.799644 5.008124 6.901398 6.248720 7.099027 34 H 7.132940 6.544636 8.352988 7.855070 8.676385 35 H 6.233694 4.715813 7.179909 5.902956 7.041862 36 H 7.686869 6.389493 8.751680 7.631246 8.731547 37 H 6.505799 5.581507 7.610295 6.832782 7.756892 38 H 6.950939 5.266756 7.807301 6.346649 7.547930 39 H 8.798064 7.004189 9.683965 8.080181 9.368603 40 H 11.183844 10.260958 12.418885 11.590887 12.610023 41 H 11.209238 9.472041 12.140707 10.549237 11.844480 42 H 9.276476 8.578141 10.397502 9.777495 10.629687 43 H 2.914374 4.319647 4.248275 5.317926 5.291674 44 H 9.701222 8.199359 10.418544 9.030027 10.114120 45 H 1.084754 3.406503 2.130448 3.876977 3.388981 46 H 3.395461 1.083832 3.874202 2.145780 3.396551 47 H 2.146172 3.875203 1.084774 3.413120 2.161401 48 H 3.877313 2.148034 3.413315 1.084992 2.159975 31 32 33 34 35 31 C 0.000000 32 H 9.796796 0.000000 33 H 8.415492 3.246810 0.000000 34 H 10.037840 2.581799 1.778409 0.000000 35 H 8.285356 3.058858 4.298192 4.750594 0.000000 36 H 10.012880 2.496617 4.727732 4.508630 1.775951 37 H 9.068002 2.471521 4.875006 4.863497 1.774084 38 H 8.716178 4.035959 2.588558 3.465508 3.514584 39 H 10.516867 4.323061 4.534131 4.594199 3.516363 40 H 13.965729 4.517590 6.143257 4.648753 6.422625 41 H 12.986672 5.817193 6.603684 6.130438 5.517800 42 H 11.904741 4.872936 3.590603 2.546128 6.836331 43 H 6.624564 5.145367 4.708756 5.434077 5.923746 44 H 11.096739 6.966194 4.764318 5.192779 7.163001 45 H 4.580676 6.831778 5.995167 7.150027 6.690092 46 H 4.594729 5.590297 4.518795 6.034864 3.871913 47 H 2.676790 8.949605 7.787343 9.192675 8.195008 48 H 2.676300 8.062310 6.738355 8.377261 6.127554 36 37 38 39 40 36 H 0.000000 37 H 1.771654 0.000000 38 H 4.013856 4.837063 0.000000 39 H 3.159078 4.693797 2.434099 0.000000 40 H 4.907254 6.125391 6.058961 4.951361 0.000000 41 H 4.496076 6.263115 4.785455 2.498567 4.301427 42 H 6.370535 7.152291 4.524567 5.362061 4.609067 43 H 6.813615 5.585512 6.658357 8.339464 9.404361 44 H 7.281840 8.361129 3.693465 4.698277 7.095345 45 H 7.987719 6.705431 7.473775 9.304007 11.226066 46 H 5.570810 4.985517 4.356878 5.985439 9.501321 47 H 9.732308 8.516986 8.837262 10.741968 13.323711 48 H 7.885602 7.255825 6.435999 8.053879 11.927465 41 42 43 44 45 41 H 0.000000 42 H 6.228499 0.000000 43 H 10.488883 7.678329 0.000000 44 H 5.816867 4.172955 9.334223 0.000000 45 H 11.650952 9.320823 2.252870 10.174592 0.000000 46 H 8.451564 8.012995 4.793751 7.438007 4.299594 47 H 13.192813 11.216368 4.695580 11.351660 2.452167 48 H 10.488746 10.178058 6.339887 8.996184 4.961938 46 47 48 46 H 0.000000 47 H 4.958973 0.000000 48 H 2.478121 4.309569 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740600 0.0621318 0.0593713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3088.9799965147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.004291 0.011618 0.002279 Rot= 1.000000 -0.000502 -0.000008 0.000641 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3386 1636. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3310 2882. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20763296 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000432701 -0.000060634 0.000083433 2 9 0.000128519 -0.000369340 0.000112210 3 9 0.000096432 -0.000040401 0.000071531 4 8 0.000054334 0.000585378 0.000455632 5 7 0.000737982 0.000937903 -0.001257123 6 7 0.000404296 0.000229728 0.000275726 7 7 0.001323228 -0.001907722 -0.000960875 8 7 -0.001098416 0.000498167 0.000850671 9 7 -0.000456522 -0.000134833 0.000186368 10 6 -0.000163870 -0.000116396 0.000302207 11 6 -0.000103677 0.000768741 -0.000714544 12 6 0.000362213 0.000032789 -0.000415434 13 6 -0.000164999 0.000408291 -0.000290425 14 6 0.000137729 0.000221634 0.000088699 15 6 0.000511886 0.000268165 -0.000032192 16 6 0.000176872 0.000126443 -0.000092444 17 6 0.000326823 -0.000201080 0.000405238 18 6 -0.000392673 -0.000080418 -0.000762024 19 6 -0.000218388 -0.000024817 -0.000336217 20 6 -0.000163833 -0.000122008 0.000220120 21 6 -0.000028260 0.001623563 -0.001743456 22 6 -0.000172028 -0.000003359 0.000190688 23 6 -0.000057756 0.000083275 -0.000033416 24 6 -0.000036583 0.000110761 -0.000429931 25 6 -0.000227884 -0.001972974 0.002662718 26 6 -0.000344250 0.000166937 -0.000526166 27 6 -0.000335674 -0.000418018 0.000963921 28 6 -0.000296373 0.000164722 -0.000643493 29 6 0.000423165 -0.000123381 0.000651237 30 6 -0.000007538 -0.000048970 0.000204730 31 6 0.000966944 0.000266550 -0.000366790 32 1 -0.000584431 -0.000135961 0.000366616 33 1 0.000262404 -0.000190172 -0.000043960 34 1 0.000002522 -0.000041636 0.000035923 35 1 0.000072275 0.000119885 0.000004682 36 1 0.000000578 0.000010505 0.000025877 37 1 0.000149014 -0.000054332 -0.000020230 38 1 -0.000467042 -0.000662585 0.000335359 39 1 0.000145396 0.000021955 0.000043919 40 1 0.000047281 0.000033962 -0.000102036 41 1 0.000023676 -0.000005480 0.000160938 42 1 -0.000235546 0.000185136 -0.000096244 43 1 -0.000184502 0.000036601 -0.000105977 44 1 -0.000055042 -0.000108493 0.000263015 45 1 -0.000041102 -0.000052138 0.000058031 46 1 -0.000338542 -0.000083160 0.000051261 47 1 0.000099963 0.000080872 -0.000223688 48 1 0.000154103 -0.000023655 0.000125914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662718 RMS 0.000523690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272965 RMS 0.000451882 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.96D-04 DEPred=-3.78D-04 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.5227D-01 6.8324D-01 Trust test= 5.18D-01 RLast= 2.28D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00247 0.00291 0.00358 0.00699 0.00735 Eigenvalues --- 0.01031 0.01156 0.01249 0.01394 0.01676 Eigenvalues --- 0.01690 0.01693 0.01694 0.01758 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02293 0.02360 0.02458 Eigenvalues --- 0.02505 0.02530 0.02562 0.03737 0.04712 Eigenvalues --- 0.04827 0.05149 0.05474 0.05582 0.05671 Eigenvalues --- 0.05841 0.06426 0.06872 0.09285 0.12700 Eigenvalues --- 0.13906 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 0.16155 0.16892 Eigenvalues --- 0.17021 0.18224 0.18720 0.21768 0.22188 Eigenvalues --- 0.22496 0.23004 0.23329 0.23626 0.23856 Eigenvalues --- 0.24027 0.24452 0.24640 0.24848 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25983 0.27074 0.27735 0.28982 0.29309 Eigenvalues --- 0.29403 0.30934 0.32217 0.33090 0.34414 Eigenvalues --- 0.34440 0.34454 0.34565 0.34729 0.34836 Eigenvalues --- 0.35314 0.35393 0.35402 0.35469 0.35485 Eigenvalues --- 0.35525 0.35606 0.35752 0.35826 0.35891 Eigenvalues --- 0.35998 0.39040 0.41011 0.41555 0.42289 Eigenvalues --- 0.42760 0.42926 0.44428 0.45320 0.45626 Eigenvalues --- 0.46593 0.46703 0.47244 0.47339 0.47582 Eigenvalues --- 0.47634 0.47998 0.48226 0.49385 0.51814 Eigenvalues --- 0.52349 0.53076 0.55315 0.56361 0.59414 Eigenvalues --- 0.61386 0.64658 1.25829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.96759723D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31144 0.24224 0.44632 Iteration 1 RMS(Cart)= 0.04319681 RMS(Int)= 0.00017166 Iteration 2 RMS(Cart)= 0.00052909 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30883 -0.00020 0.00237 -0.00287 -0.00050 3.30833 R2 3.23540 0.00005 0.00256 -0.00260 -0.00005 3.23536 R3 2.55555 0.00020 0.00260 -0.00261 -0.00001 2.55554 R4 2.53385 -0.00010 -0.00321 0.00336 0.00014 2.53399 R5 2.65727 -0.00086 -0.00393 0.00315 -0.00078 2.65649 R6 1.84686 -0.00058 -0.00060 0.00028 -0.00032 1.84654 R7 2.55553 -0.00185 -0.00185 0.00026 -0.00159 2.55394 R8 2.73927 -0.00076 -0.00205 0.00158 -0.00048 2.73879 R9 2.53572 0.00078 0.00263 -0.00202 0.00061 2.53633 R10 2.45482 -0.00041 -0.00294 0.00281 -0.00013 2.45469 R11 2.60462 -0.00101 -0.00204 0.00105 -0.00099 2.60363 R12 2.50094 0.00043 0.00089 -0.00050 0.00038 2.50132 R13 2.50421 -0.00183 -0.00428 0.00296 -0.00132 2.50289 R14 2.55894 -0.00041 -0.00175 0.00128 -0.00047 2.55847 R15 2.19878 -0.00051 -0.00087 0.00072 -0.00015 2.19863 R16 2.95567 -0.00154 -0.00105 -0.00191 -0.00297 2.95270 R17 2.92580 -0.00110 -0.00137 -0.00036 -0.00174 2.92407 R18 2.90213 -0.00035 -0.00087 0.00052 -0.00035 2.90178 R19 2.89445 -0.00026 -0.00073 0.00034 -0.00038 2.89407 R20 2.84645 -0.00051 -0.00139 0.00058 -0.00080 2.84565 R21 2.06650 0.00066 0.00180 -0.00114 0.00066 2.06716 R22 2.06507 0.00020 0.00044 -0.00015 0.00029 2.06536 R23 2.05902 0.00004 0.00054 -0.00037 0.00017 2.05920 R24 2.63778 -0.00008 -0.00101 0.00108 0.00007 2.63785 R25 2.64152 -0.00066 -0.00101 0.00036 -0.00065 2.64087 R26 2.06166 0.00008 -0.00027 0.00044 0.00017 2.06183 R27 2.06525 -0.00001 0.00022 -0.00027 -0.00005 2.06520 R28 2.06546 0.00010 0.00024 -0.00011 0.00014 2.06559 R29 2.61762 0.00018 -0.00027 0.00051 0.00024 2.61786 R30 2.62967 0.00009 -0.00051 0.00064 0.00013 2.62980 R31 2.04850 0.00007 0.00030 -0.00025 0.00005 2.04855 R32 2.59534 0.00036 0.00003 0.00038 0.00041 2.59575 R33 2.77869 -0.00024 -0.00024 -0.00013 -0.00036 2.77833 R34 2.62177 -0.00031 0.00019 -0.00057 -0.00038 2.62139 R35 2.04765 -0.00011 -0.00026 0.00011 -0.00015 2.04749 R36 2.62035 -0.00024 0.00000 -0.00031 -0.00031 2.62004 R37 2.04913 -0.00016 -0.00023 0.00001 -0.00023 2.04890 R38 2.04303 -0.00006 0.00026 -0.00038 -0.00013 2.04290 R39 2.04263 -0.00020 -0.00045 0.00018 -0.00027 2.04236 R40 2.65307 -0.00038 -0.00176 0.00144 -0.00032 2.65275 R41 2.65354 -0.00114 -0.00191 0.00066 -0.00125 2.65229 R42 2.04406 -0.00026 -0.00043 0.00005 -0.00038 2.04368 R43 2.61691 0.00033 0.00022 0.00015 0.00037 2.61727 R44 2.04989 0.00007 0.00077 -0.00072 0.00005 2.04994 R45 2.61808 0.00051 0.00049 0.00005 0.00054 2.61862 R46 2.04815 0.00025 0.00072 -0.00038 0.00034 2.04849 R47 2.65295 -0.00076 -0.00158 0.00079 -0.00079 2.65215 R48 2.04993 -0.00004 0.00017 -0.00025 -0.00008 2.04985 R49 2.65035 -0.00041 -0.00114 0.00074 -0.00040 2.64994 R50 2.05034 -0.00012 0.00008 -0.00028 -0.00020 2.05014 R51 2.69872 0.00055 0.00176 -0.00116 0.00060 2.69932 A1 1.56400 -0.00051 -0.00223 0.00146 -0.00077 1.56323 A2 1.87359 -0.00107 0.00018 -0.00294 -0.00276 1.87083 A3 2.09800 -0.00133 -0.00171 -0.00001 -0.00171 2.09629 A4 1.91000 0.00065 -0.00065 0.00159 0.00094 1.91094 A5 2.27465 0.00068 0.00226 -0.00161 0.00065 2.27530 A6 1.95741 -0.00012 0.00144 -0.00205 -0.00061 1.95680 A7 1.79697 -0.00194 -0.00313 -0.00067 -0.00380 1.79317 A8 1.79626 -0.00185 -0.00334 -0.00103 -0.00437 1.79189 A9 1.87537 0.00042 -0.00008 -0.00108 -0.00116 1.87421 A10 1.90793 -0.00072 -0.00215 -0.00070 -0.00286 1.90507 A11 1.93034 -0.00007 0.00068 0.00011 0.00079 1.93114 A12 1.91810 -0.00020 0.00067 -0.00129 -0.00063 1.91747 A13 1.90771 -0.00018 -0.00206 0.00417 0.00211 1.90982 A14 1.92380 0.00075 0.00286 -0.00121 0.00165 1.92545 A15 1.94326 0.00036 -0.00282 0.00317 0.00036 1.94362 A16 1.97470 -0.00060 -0.00318 0.00029 -0.00288 1.97182 A17 1.85335 -0.00002 0.00085 -0.00021 0.00063 1.85398 A18 1.92010 0.00004 -0.00108 0.00039 -0.00066 1.91943 A19 1.89734 0.00004 0.00484 -0.00288 0.00196 1.89929 A20 1.87104 0.00020 0.00201 -0.00114 0.00086 1.87190 A21 1.94884 -0.00157 -0.00124 -0.00139 -0.00263 1.94621 A22 1.89121 0.00037 0.00096 -0.00096 0.00001 1.89122 A23 1.87614 0.00077 0.00242 -0.00050 0.00192 1.87806 A24 1.89719 0.00009 -0.00423 0.00319 -0.00104 1.89615 A25 1.94430 0.00054 0.00028 0.00117 0.00145 1.94575 A26 1.90510 -0.00019 0.00196 -0.00165 0.00032 1.90542 A27 2.14886 0.00020 0.00164 -0.00144 0.00021 2.14906 A28 2.10588 -0.00030 -0.00183 0.00153 -0.00028 2.10560 A29 2.02845 0.00010 0.00016 -0.00009 0.00007 2.02852 A30 1.92706 -0.00019 -0.00537 0.00505 -0.00032 1.92673 A31 1.93113 0.00001 0.00020 -0.00007 0.00014 1.93127 A32 1.91929 0.00007 0.00137 -0.00119 0.00017 1.91947 A33 1.89931 0.00008 0.00132 -0.00129 0.00004 1.89934 A34 1.89623 0.00001 0.00107 -0.00137 -0.00030 1.89593 A35 1.89001 0.00003 0.00155 -0.00128 0.00028 1.89029 A36 1.98029 0.00054 0.00078 0.00026 0.00104 1.98133 A37 2.10889 -0.00025 0.00113 -0.00171 -0.00056 2.10833 A38 2.19345 -0.00029 -0.00172 0.00131 -0.00039 2.19306 A39 2.08306 0.00006 -0.00008 0.00026 0.00018 2.08324 A40 2.04114 0.00005 0.00010 -0.00011 -0.00001 2.04114 A41 2.15898 -0.00012 -0.00003 -0.00015 -0.00018 2.15881 A42 2.13481 -0.00003 -0.00048 0.00045 -0.00004 2.13477 A43 2.05642 -0.00012 -0.00382 0.00385 0.00003 2.05646 A44 2.09193 0.00015 0.00430 -0.00431 -0.00000 2.09193 A45 2.00040 -0.00000 -0.00083 0.00086 0.00003 2.00043 A46 2.07918 -0.00068 -0.00334 0.00211 -0.00123 2.07794 A47 2.20361 0.00068 0.00416 -0.00297 0.00119 2.20480 A48 2.04851 0.00005 0.00088 -0.00078 0.00010 2.04861 A49 2.11044 0.00001 0.00062 -0.00062 -0.00000 2.11044 A50 2.12423 -0.00006 -0.00150 0.00140 -0.00010 2.12413 A51 2.06634 0.00012 0.00147 -0.00132 0.00016 2.06650 A52 2.12132 -0.00004 0.00102 -0.00114 -0.00012 2.12119 A53 2.09553 -0.00008 -0.00249 0.00246 -0.00004 2.09549 A54 1.92447 0.00086 0.00268 -0.00056 0.00212 1.92660 A55 2.14429 -0.00013 -0.00033 0.00018 -0.00016 2.14413 A56 2.21438 -0.00073 -0.00233 0.00035 -0.00198 2.21240 A57 1.92266 0.00009 0.00084 -0.00054 0.00030 1.92296 A58 2.10678 -0.00011 0.00076 -0.00123 -0.00046 2.10632 A59 2.25373 0.00002 -0.00161 0.00177 0.00016 2.25389 A60 2.06929 -0.00002 0.00063 -0.00070 -0.00007 2.06922 A61 2.08461 0.00013 0.00139 -0.00120 0.00019 2.08480 A62 2.12928 -0.00011 -0.00202 0.00190 -0.00012 2.12916 A63 2.12273 0.00076 0.00336 -0.00190 0.00146 2.12419 A64 2.08741 -0.00056 -0.00315 0.00217 -0.00098 2.08643 A65 2.07305 -0.00021 -0.00021 -0.00027 -0.00048 2.07257 A66 1.99704 0.00227 0.00444 0.00067 0.00511 2.00215 A67 2.12495 -0.00102 -0.00143 -0.00079 -0.00222 2.12273 A68 2.16118 -0.00125 -0.00302 0.00014 -0.00288 2.15830 A69 2.10929 0.00016 0.00030 0.00002 0.00032 2.10962 A70 2.10153 -0.00012 -0.00129 0.00106 -0.00023 2.10130 A71 2.07234 -0.00003 0.00098 -0.00107 -0.00009 2.07225 A72 2.11051 -0.00003 -0.00138 0.00137 -0.00001 2.11050 A73 2.07493 -0.00024 -0.00328 0.00272 -0.00056 2.07438 A74 2.09774 0.00026 0.00466 -0.00410 0.00056 2.09830 A75 2.09033 0.00023 0.00157 -0.00115 0.00042 2.09075 A76 2.09802 0.00014 0.00216 -0.00171 0.00045 2.09847 A77 2.09483 -0.00037 -0.00374 0.00286 -0.00087 2.09396 A78 2.08908 0.00043 0.00307 -0.00227 0.00079 2.08987 A79 2.09988 -0.00005 0.00055 -0.00054 0.00001 2.09988 A80 2.09423 -0.00038 -0.00361 0.00282 -0.00080 2.09343 A81 2.09410 -0.00058 -0.00335 0.00230 -0.00105 2.09305 A82 2.09394 0.00024 0.00093 -0.00046 0.00047 2.09441 A83 2.09514 0.00035 0.00243 -0.00185 0.00058 2.09572 A84 3.14091 0.00005 0.00005 0.00071 0.00076 3.14167 A85 3.14127 -0.00000 -0.00019 0.00036 0.00017 3.14144 D1 0.00688 0.00001 -0.00048 0.00063 0.00016 0.00703 D2 3.11434 0.00009 0.00655 -0.00333 0.00320 3.11754 D3 -0.00359 -0.00005 -0.00039 -0.00102 -0.00142 -0.00501 D4 3.13189 -0.00003 -0.00017 -0.00075 -0.00092 3.13097 D5 -2.79196 -0.00005 0.00740 -0.00723 0.00017 -2.79179 D6 -0.71108 -0.00045 0.00696 -0.00978 -0.00282 -0.71390 D7 1.41022 -0.00004 0.00956 -0.01168 -0.00213 1.40809 D8 3.10679 0.00010 -0.00041 0.00205 0.00164 3.10843 D9 -0.00296 0.00021 0.00224 0.00274 0.00498 0.00202 D10 -1.00114 0.00043 -0.00028 0.00864 0.00835 -0.99279 D11 1.08781 -0.00018 -0.00563 0.01111 0.00548 1.09330 D12 -3.13860 0.00022 -0.00148 0.00838 0.00690 -3.13170 D13 2.10107 0.00029 -0.00365 0.00785 0.00420 2.10527 D14 -2.09317 -0.00032 -0.00900 0.01033 0.00133 -2.09183 D15 -0.03639 0.00007 -0.00484 0.00760 0.00276 -0.03364 D16 -0.00263 -0.00018 -0.00194 -0.00263 -0.00458 -0.00721 D17 -3.13522 -0.00015 -0.00429 0.00108 -0.00321 -3.13843 D18 -3.10812 -0.00001 0.00117 -0.00190 -0.00073 -3.10885 D19 0.04247 0.00001 -0.00118 0.00182 0.00064 0.04311 D20 -0.00810 0.00003 0.00120 -0.00003 0.00117 -0.00693 D21 -3.11361 -0.00006 -0.00627 0.00423 -0.00205 -3.11566 D22 0.00534 -0.00007 -0.00155 -0.00079 -0.00235 0.00300 D23 -3.13307 -0.00002 0.00006 -0.00041 -0.00034 -3.13341 D24 0.00773 -0.00017 -0.00188 -0.00204 -0.00392 0.00381 D25 -3.13970 -0.00008 -0.00191 0.00018 -0.00173 -3.14143 D26 0.00685 0.00006 0.00071 0.00127 0.00198 0.00883 D27 3.13899 0.00004 0.00319 -0.00263 0.00056 3.13955 D28 -0.00928 0.00007 0.00078 0.00053 0.00131 -0.00797 D29 3.13828 -0.00002 0.00080 -0.00173 -0.00093 3.13735 D30 -0.94729 0.00001 0.02679 0.00280 0.02960 -0.91769 D31 1.22585 -0.00012 0.02076 0.00604 0.02680 1.25265 D32 -3.00968 -0.00022 0.02199 0.00468 0.02667 -2.98300 D33 -3.02164 0.00074 0.02904 0.00500 0.03405 -2.98759 D34 -0.84851 0.00062 0.02302 0.00824 0.03125 -0.81725 D35 1.19915 0.00051 0.02425 0.00688 0.03112 1.23028 D36 1.14815 0.00007 0.02640 0.00466 0.03107 1.17922 D37 -2.96190 -0.00006 0.02037 0.00790 0.02827 -2.93363 D38 -0.91424 -0.00016 0.02160 0.00654 0.02814 -0.88609 D39 1.17270 -0.00048 -0.01563 -0.00898 -0.02462 1.14808 D40 -0.91272 -0.00003 -0.01335 -0.00901 -0.02236 -0.93508 D41 -3.01256 -0.00020 -0.01321 -0.00977 -0.02298 -3.03554 D42 -3.05625 -0.00052 -0.01661 -0.01146 -0.02807 -3.08432 D43 1.14152 -0.00007 -0.01433 -0.01149 -0.02581 1.11571 D44 -0.95832 -0.00024 -0.01419 -0.01225 -0.02643 -0.98475 D45 -0.95255 -0.00041 -0.01691 -0.00789 -0.02480 -0.97735 D46 -3.03797 0.00004 -0.01463 -0.00791 -0.02254 -3.06051 D47 1.14538 -0.00012 -0.01449 -0.00867 -0.02316 1.12221 D48 -3.08169 0.00001 -0.01514 0.01256 -0.00257 -3.08426 D49 0.05972 0.00016 -0.00785 0.00759 -0.00026 0.05946 D50 1.14015 -0.00035 -0.01419 0.01126 -0.00293 1.13722 D51 -2.00163 -0.00019 -0.00690 0.00629 -0.00061 -2.00224 D52 -0.96978 -0.00045 -0.01549 0.01096 -0.00454 -0.97432 D53 2.17163 -0.00029 -0.00821 0.00599 -0.00223 2.16940 D54 1.13195 -0.00024 -0.00450 -0.00146 -0.00597 1.12599 D55 -0.97181 -0.00022 -0.00277 -0.00312 -0.00589 -0.97770 D56 -3.05895 -0.00031 -0.00570 -0.00073 -0.00644 -3.06538 D57 -1.07159 0.00024 0.00248 -0.00448 -0.00199 -1.07359 D58 3.10783 0.00026 0.00421 -0.00613 -0.00192 3.10591 D59 1.02069 0.00018 0.00128 -0.00374 -0.00246 1.01823 D60 -3.11552 -0.00004 -0.00216 -0.00164 -0.00380 -3.11932 D61 1.06390 -0.00002 -0.00043 -0.00330 -0.00372 1.06018 D62 -1.02324 -0.00010 -0.00336 -0.00091 -0.00427 -1.02750 D63 1.94209 -0.00020 -0.00032 -0.00381 -0.00413 1.93796 D64 -1.23805 -0.00009 0.00765 -0.00832 -0.00066 -1.23872 D65 -2.15541 -0.00014 -0.00720 0.00090 -0.00631 -2.16172 D66 0.94763 -0.00003 0.00077 -0.00361 -0.00284 0.94479 D67 -0.09517 0.00004 -0.00084 -0.00299 -0.00383 -0.09900 D68 3.00788 0.00015 0.00713 -0.00750 -0.00037 3.00751 D69 0.00054 -0.00014 0.00087 -0.00104 -0.00018 0.00036 D70 3.13958 0.00008 0.00427 -0.00306 0.00120 3.14078 D71 -3.14087 -0.00029 -0.00613 0.00373 -0.00240 3.13991 D72 -0.00183 -0.00008 -0.00273 0.00170 -0.00102 -0.00285 D73 -3.14066 -0.00005 -0.00398 0.00324 -0.00075 -3.14140 D74 0.00907 -0.00008 -0.00434 0.00415 -0.00020 0.00887 D75 0.00076 0.00010 0.00281 -0.00140 0.00142 0.00218 D76 -3.13270 0.00007 0.00245 -0.00049 0.00196 -3.13073 D77 3.14054 0.00021 0.00405 -0.00273 0.00131 -3.14133 D78 0.00011 0.00016 0.00313 -0.00216 0.00096 0.00107 D79 0.00145 -0.00000 0.00072 -0.00075 -0.00003 0.00141 D80 -3.13899 -0.00004 -0.00020 -0.00019 -0.00038 -3.13937 D81 0.00060 -0.00005 -0.00094 0.00019 -0.00075 -0.00015 D82 -3.14000 -0.00004 -0.00138 0.00116 -0.00022 -3.14022 D83 3.13390 -0.00002 -0.00061 -0.00070 -0.00131 3.13259 D84 -0.00671 -0.00000 -0.00105 0.00028 -0.00078 -0.00748 D85 -0.00006 0.00008 0.00117 0.00124 0.00241 0.00235 D86 -3.13488 0.00006 0.00091 0.00095 0.00186 -3.13302 D87 3.13808 0.00001 -0.00061 0.00083 0.00023 3.13831 D88 0.00327 -0.00000 -0.00087 0.00055 -0.00032 0.00295 D89 -3.02991 -0.00006 0.00172 -0.00428 -0.00256 -3.03247 D90 0.11219 -0.00007 0.00210 -0.00491 -0.00281 0.10938 D91 0.11527 0.00001 0.00356 -0.00385 -0.00029 0.11498 D92 -3.02582 0.00000 0.00394 -0.00448 -0.00054 -3.02636 D93 -3.14096 -0.00003 -0.00050 -0.00009 -0.00059 -3.14155 D94 0.00006 0.00006 0.00135 -0.00058 0.00077 0.00083 D95 -0.00054 0.00002 0.00043 -0.00067 -0.00023 -0.00077 D96 3.14048 0.00010 0.00228 -0.00116 0.00113 -3.14157 D97 3.13998 0.00005 0.00062 0.00036 0.00098 3.14096 D98 -0.00103 -0.00003 -0.00125 0.00085 -0.00040 -0.00143 D99 -0.00259 0.00004 0.00106 -0.00060 0.00045 -0.00214 D100 3.13958 -0.00005 -0.00081 -0.00011 -0.00092 3.13866 D101 -3.13595 -0.00000 0.00075 -0.00094 -0.00019 -3.13614 D102 0.01327 0.00001 0.00197 -0.00194 0.00003 0.01330 D103 0.00514 0.00000 0.00037 -0.00031 0.00005 0.00519 D104 -3.12882 0.00002 0.00159 -0.00131 0.00028 -3.12855 D105 3.13731 -0.00000 -0.00104 0.00113 0.00008 3.13739 D106 -0.00221 -0.00000 -0.00121 0.00123 0.00002 -0.00218 D107 -0.00380 -0.00001 -0.00067 0.00051 -0.00016 -0.00395 D108 3.13987 -0.00001 -0.00084 0.00062 -0.00022 3.13966 D109 -0.00298 0.00000 0.00021 -0.00014 0.00007 -0.00291 D110 -3.14071 0.00001 0.00051 -0.00032 0.00020 -3.14052 D111 3.13111 -0.00001 -0.00101 0.00085 -0.00015 3.13096 D112 -0.00663 -0.00000 -0.00070 0.00067 -0.00002 -0.00665 D113 0.00031 0.00001 0.00040 -0.00026 0.00014 0.00045 D114 -3.13950 -0.00000 0.00001 -0.00014 -0.00013 -3.13963 D115 3.13980 0.00001 0.00056 -0.00036 0.00020 3.14000 D116 -0.00001 -0.00000 0.00017 -0.00024 -0.00007 -0.00008 D117 -0.00060 -0.00000 -0.00048 0.00039 -0.00009 -0.00069 D118 -3.14099 0.00001 -0.00006 0.00032 0.00026 -3.14073 D119 3.13714 -0.00001 -0.00077 0.00056 -0.00021 3.13693 D120 -0.00325 0.00000 -0.00035 0.00049 0.00014 -0.00311 D121 0.00192 -0.00000 0.00018 -0.00019 -0.00002 0.00191 D122 -3.14087 -0.00001 -0.00025 -0.00012 -0.00037 -3.14124 D123 -3.14145 0.00001 0.00057 -0.00031 0.00025 -3.14119 D124 -0.00105 -0.00000 0.00014 -0.00024 -0.00010 -0.00115 Item Value Threshold Converged? Maximum Force 0.002273 0.000002 NO RMS Force 0.000452 0.000001 NO Maximum Displacement 0.197551 0.000006 NO RMS Displacement 0.043233 0.000004 NO Predicted change in Energy=-9.900177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751779 -1.721309 2.568218 2 9 0 -3.574836 -1.097511 1.753237 3 9 0 -7.021510 -1.113408 -1.410667 4 8 0 -0.879540 0.268194 -1.269655 5 7 0 -2.111493 2.041809 0.705288 6 7 0 1.546271 -1.019910 0.234933 7 7 0 -1.785159 2.735819 -0.407535 8 7 0 -3.462047 3.765174 0.693386 9 7 0 8.646159 0.979557 -1.652588 10 6 0 -1.562752 -0.220776 -0.142592 11 6 0 -0.888998 -1.571171 0.262252 12 6 0 -1.431147 0.799686 1.013101 13 6 0 -3.042502 -0.466629 -0.470956 14 6 0 -0.805560 -2.531720 -0.927621 15 6 0 0.475630 -1.387693 0.871939 16 6 0 -3.974611 -0.889424 0.478214 17 6 0 -3.525837 -0.273869 -1.767954 18 6 0 2.649551 -0.972559 1.058839 19 6 0 -5.311982 -1.113793 0.195045 20 6 0 -4.859513 -0.486014 -2.104007 21 6 0 -3.113528 2.665565 1.344252 22 6 0 2.403833 -1.320684 2.364687 23 6 0 -5.731647 -0.903358 -1.110279 24 6 0 3.944392 -0.563147 0.495514 25 6 0 -2.625065 3.758188 -0.370762 26 6 0 5.127498 -0.618710 1.249008 27 6 0 4.008551 -0.103263 -0.828982 28 6 0 6.337104 -0.222606 0.702945 29 6 0 5.212910 0.294476 -1.387130 30 6 0 6.386626 0.237921 -0.621880 31 6 0 7.631919 0.646562 -1.189898 32 1 0 -1.530182 -2.014694 1.029564 33 1 0 -0.371329 1.016978 1.168291 34 1 0 -1.856137 0.411672 1.938428 35 1 0 -0.152510 -2.123681 -1.700586 36 1 0 -1.796390 -2.701172 -1.356437 37 1 0 -0.402815 -3.494557 -0.602767 38 1 0 -1.066794 1.225449 -1.328075 39 1 0 -2.821758 0.044546 -2.528242 40 1 0 -5.997605 -1.439998 0.967998 41 1 0 -5.220739 -0.333748 -3.114893 42 1 0 -3.542086 2.295535 2.265177 43 1 0 3.087384 -1.357684 3.201024 44 1 0 -2.624888 4.520092 -1.138274 45 1 0 5.110638 -0.981198 2.271294 46 1 0 3.096244 -0.061383 -1.412954 47 1 0 7.245217 -0.270793 1.294262 48 1 0 5.250847 0.650059 -2.411386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446674 0.000000 3 F 8.753575 4.678686 0.000000 4 O 4.620454 4.274067 6.297023 0.000000 5 N 5.082311 3.618687 6.208134 2.926400 0.000000 6 N 2.562693 5.342004 8.724884 3.131702 4.793181 7 N 5.929347 4.750399 6.575879 2.766328 1.351488 8 N 7.167483 4.978122 6.395105 4.769878 2.189549 9 N 9.350461 12.855605 15.808696 9.559896 11.064132 10 C 3.867447 2.900226 5.674754 1.405753 2.477762 11 C 2.834108 3.108234 6.373061 2.393761 3.839843 12 C 3.679535 2.956782 6.386449 2.407847 1.449305 13 C 5.020694 2.372430 4.139309 2.419978 2.922770 14 C 3.911900 4.112523 6.393979 2.821697 5.028818 15 C 1.750691 4.155378 7.841724 3.027354 4.299123 16 C 5.234397 1.352333 3.591884 3.738260 3.480646 17 C 6.260629 3.616570 3.612784 2.746820 3.671466 18 C 2.537793 6.264247 9.982370 4.406340 5.646144 19 C 6.539894 2.333646 2.345378 4.868447 4.523417 20 C 7.405555 4.111285 2.355541 4.135839 4.672649 21 C 5.973554 3.813241 6.094467 4.191730 1.342171 22 C 1.712078 6.013997 10.155459 5.149128 5.869253 23 C 7.499013 3.590161 1.340932 4.994085 5.007575 24 C 3.978721 7.642394 11.143936 5.203582 6.595721 25 C 7.075702 5.384352 6.643988 4.004363 2.089880 26 C 4.701379 8.730069 12.446565 6.573794 7.731558 27 C 4.976506 8.072431 11.091483 4.921952 6.664102 28 C 6.076283 10.005754 13.554093 7.497465 8.746791 29 C 6.293637 9.435253 12.315182 6.093639 7.815258 30 C 6.765118 10.327404 13.499125 7.295046 8.788254 31 C 8.189419 11.717303 14.760393 8.520238 10.023598 32 H 2.767828 2.354897 6.076325 3.304743 4.110754 33 H 3.274047 3.882741 7.444090 2.600488 2.071912 34 H 3.427458 2.294745 6.342191 3.356505 2.059900 35 H 4.382046 4.969329 6.948947 2.536797 5.193953 36 H 4.780817 3.924879 5.461301 3.108903 5.181300 37 H 3.812170 4.621505 7.080233 3.851013 5.939860 38 H 5.212647 4.602271 6.398102 0.977146 2.427427 39 H 6.470109 4.494717 4.497527 2.325139 3.866426 40 H 6.942191 2.569768 2.610190 5.841199 5.224353 41 H 8.360266 5.195289 2.599045 4.755339 5.468497 42 H 5.887627 3.431605 6.102385 4.867679 2.131720 43 H 2.446982 6.822679 11.113825 6.194105 6.694294 44 H 8.005939 6.389108 7.151280 4.598058 3.131164 45 H 4.431205 8.701687 12.679247 7.069762 7.984367 46 H 4.909338 7.456650 10.172300 3.991993 6.002573 47 H 6.774342 10.861292 14.545313 8.536736 9.656243 48 H 7.117686 9.914170 12.438730 6.247481 8.115089 6 7 8 9 10 6 N 0.000000 7 N 5.061293 0.000000 8 N 6.941934 2.254673 0.000000 9 N 7.613739 10.651151 12.644046 0.000000 10 C 3.232207 2.976762 4.493771 10.389550 0.000000 11 C 2.497032 4.449930 5.939952 10.054454 1.562501 12 C 3.575122 2.427373 3.608446 10.425467 1.547349 13 C 4.675600 3.441018 4.409066 11.836913 1.535554 14 C 3.027906 5.383035 7.023920 10.108889 2.555400 15 C 1.298966 4.873559 6.487620 8.873255 2.558510 16 C 5.527780 4.326735 4.687676 12.935117 2.578673 17 C 5.504036 3.733486 4.730341 12.236906 2.549181 18 C 1.377784 5.963973 7.741530 6.864540 4.444335 19 C 6.859011 5.255577 5.241652 14.234661 3.868876 20 C 6.840304 4.765488 5.277397 13.592456 3.845274 21 C 6.043760 2.199604 1.324474 12.252098 3.598135 22 C 2.315541 6.456632 7.941520 7.771502 4.819756 23 C 7.402113 5.414077 5.495406 14.510713 4.333823 24 C 2.455100 6.672812 8.580725 5.394525 5.554550 25 C 6.371587 1.323643 1.353883 11.679227 4.124648 26 C 3.743594 7.860142 9.659578 4.832669 6.845024 27 C 2.834604 6.465685 8.549400 4.833036 5.614656 28 C 4.879222 8.715308 10.579500 3.510764 7.944977 29 C 4.219353 7.476144 9.572312 3.510983 6.908253 30 C 5.073983 8.547720 10.543614 2.591886 7.977013 31 C 6.468569 9.677729 11.676839 1.163465 9.294682 32 H 3.329504 4.969673 6.103441 10.941544 2.143165 33 H 2.949111 2.727006 4.163010 9.448484 2.161004 34 H 4.065428 3.303065 3.921103 11.113780 2.194701 35 H 2.801857 5.286990 7.166780 9.330004 2.834991 36 H 4.066016 5.519186 6.984971 11.076204 2.771348 37 H 3.259533 6.384871 7.983897 10.149076 3.503549 38 H 3.783218 1.909099 4.034073 9.721483 1.934661 39 H 5.277109 3.579788 4.963056 11.539243 2.710501 40 H 7.591042 6.088862 5.796402 15.071879 4.731578 41 H 7.581858 5.343709 5.864908 14.005497 4.714679 42 H 6.403549 3.228627 2.153316 12.869887 4.005863 43 H 3.359586 7.315746 8.684870 7.740815 5.839186 44 H 7.069363 2.103035 2.150748 11.825245 4.959370 45 H 4.105237 8.279152 9.925158 5.633944 7.137172 46 H 2.456974 5.715181 7.879745 5.651773 4.831715 47 H 5.844771 9.668688 11.458428 3.494273 8.924538 48 H 4.849297 7.607312 9.760024 3.494637 7.234011 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.528871 2.530305 0.000000 14 C 1.531475 3.905896 3.078482 0.000000 15 C 1.505853 2.905229 3.876723 2.487703 0.000000 16 C 3.167401 3.099743 1.395889 3.836194 4.495324 17 C 3.571786 3.643420 1.397488 3.633725 4.921523 18 C 3.676168 4.449162 5.915717 4.279579 2.221080 19 C 4.447078 4.403577 2.452125 4.855793 5.833495 20 C 4.747815 4.808646 2.443105 4.690771 6.175196 21 C 4.906036 2.534081 3.620865 6.123715 5.434523 22 C 3.914807 4.585830 6.199424 4.754588 2.439417 23 C 5.077506 5.089538 2.798387 5.191460 6.534070 24 C 4.942891 5.569706 7.054081 5.335039 3.585230 25 C 5.640629 3.477534 4.246571 6.571425 6.135039 26 C 6.170826 6.714413 8.350468 6.602917 4.730052 27 C 5.227956 5.813683 7.069482 5.392847 4.126066 28 C 7.364060 7.841365 9.455929 7.681693 5.978533 29 C 6.590476 7.082362 8.340892 6.664872 5.511343 30 C 7.549120 8.006643 9.456618 7.713102 6.309833 31 C 8.923738 9.328227 10.756363 9.020051 7.720223 32 H 1.093891 2.816171 2.633473 2.150109 2.107429 33 H 2.790591 1.092939 3.467475 4.144232 2.566633 34 H 2.770666 1.089680 2.825599 4.240461 3.132452 35 H 2.168044 4.188685 3.551037 1.091075 2.748477 36 H 2.172653 4.243127 2.707408 1.092859 3.442814 37 H 2.164266 4.702023 4.019164 1.093065 2.717591 38 H 3.222085 2.407308 2.738833 3.787469 3.748019 39 H 3.759383 3.878807 2.131303 3.642003 4.948263 40 H 5.158793 5.086330 3.427925 5.634053 6.474159 41 H 5.630303 5.717168 3.428232 5.395279 7.032372 42 H 5.099216 2.874251 3.919892 6.401947 5.625773 43 H 4.949098 5.464283 7.200898 5.794747 3.499542 44 H 6.486777 4.460364 5.048475 7.285766 6.968221 45 H 6.354521 6.895618 8.617332 6.902071 4.858675 46 H 4.579074 5.208114 6.223808 4.643510 3.721216 47 H 8.301896 8.746673 10.439901 8.652374 6.874091 48 H 7.055487 7.509897 8.590221 7.000382 6.142911 16 17 18 19 20 16 C 0.000000 17 C 2.371830 0.000000 18 C 6.650079 6.827470 0.000000 19 C 1.385311 2.783730 8.009500 0.000000 20 C 2.759286 1.391629 8.162498 2.425794 0.000000 21 C 3.758914 4.300709 6.821326 4.520777 4.987124 22 C 6.665532 7.303118 1.373611 8.017728 8.568670 23 C 2.368687 2.386293 8.657618 1.387181 1.386467 24 C 7.925740 7.810972 1.470227 9.277604 9.179989 25 C 4.913485 4.361309 7.228091 5.592482 5.100015 26 C 9.138698 9.170670 2.510298 10.504223 10.535688 27 C 8.127588 7.594589 2.483229 9.430914 8.967428 28 C 10.335696 10.167870 3.779833 11.694160 11.546108 29 C 9.449427 8.765486 3.762838 10.735914 10.128020 30 C 10.480284 9.991614 4.272682 11.804742 11.366461 31 C 11.825963 11.210569 5.701085 13.136266 12.575938 32 H 2.746899 3.852171 4.307791 3.976187 4.820849 33 H 4.134515 4.498749 3.618833 5.467856 5.754192 34 H 2.883229 4.122516 4.794893 4.160444 5.115408 35 H 4.569356 3.847815 4.097689 5.588689 5.000058 36 H 3.375355 3.008677 5.346779 4.157674 3.853377 37 H 4.551150 4.635058 4.293989 5.514024 5.582761 38 H 4.023776 2.913476 4.933540 5.080706 4.232718 39 H 3.352633 1.084045 6.620942 3.867720 2.148003 40 H 2.153027 3.867160 8.660257 1.083487 3.412119 41 H 3.843440 2.165761 8.931382 3.401836 1.084232 42 H 3.677537 4.782076 7.104369 4.363656 5.344380 43 H 7.583188 8.342667 2.220130 8.924390 9.594600 44 H 5.804968 4.918360 7.925669 6.382701 5.566623 45 H 9.260956 9.560572 2.743551 10.628235 10.899192 46 H 7.366081 6.634993 2.671991 8.625050 7.996995 47 H 11.266463 11.197892 4.654896 12.633376 12.574540 48 H 9.789222 8.848606 4.630561 11.021706 10.178631 21 22 23 24 25 21 C 0.000000 22 C 6.882786 0.000000 23 C 5.061273 8.856387 0.000000 24 C 7.807635 2.537911 9.814277 0.000000 25 C 2.091338 7.652936 5.650465 7.910886 0.000000 26 C 8.871869 3.025865 11.116128 1.403774 9.048930 27 C 7.944392 3.775812 9.777052 1.403531 7.689319 28 C 9.902891 4.408830 12.223173 2.425710 9.865091 29 C 9.078110 4.957397 11.013391 2.426727 8.629261 30 C 10.000603 5.216462 12.181691 2.802640 9.678115 31 C 11.223321 6.621028 13.453383 4.231060 10.749833 32 H 4.950842 4.211968 4.844204 5.688862 6.040352 33 H 3.204444 3.820674 6.132910 4.644875 3.868106 34 H 2.648416 4.618452 5.103283 6.056270 4.137968 35 H 6.401214 4.868896 5.741465 4.903338 6.517541 36 H 6.150646 5.778788 4.333472 6.399801 6.586470 37 H 7.006137 4.626963 5.947129 5.357013 7.589106 38 H 3.661200 5.671379 5.132262 5.624636 3.124007 39 H 4.685198 7.287758 3.372922 7.435938 4.299365 40 H 5.031413 8.517578 2.162857 9.991767 6.339357 41 H 5.772364 9.441078 2.145685 9.853288 5.568816 42 H 1.081058 6.959950 5.140116 8.206773 3.150945 43 H 7.621381 1.080773 9.826956 2.947123 8.459425 44 H 3.137033 8.466017 6.250324 8.465460 1.081468 45 H 9.044069 2.729609 11.357651 2.165247 9.448986 46 H 7.321181 4.041763 8.873116 2.147876 6.957633 47 H 10.767001 5.068243 13.212909 3.408654 10.790156 48 H 9.387750 5.899169 11.167863 3.410097 8.709455 26 27 28 29 30 26 C 0.000000 27 C 2.415734 0.000000 28 C 1.385002 2.789838 0.000000 29 C 2.791134 1.385715 2.428908 0.000000 30 C 2.412352 2.411335 1.403460 1.402289 0.000000 31 C 3.717701 3.717700 2.452520 2.452442 1.428421 32 H 6.806000 6.146977 8.075422 7.526086 8.395081 33 H 5.737516 4.942407 6.837849 6.183519 7.034316 34 H 7.092824 6.505251 8.310110 7.813098 8.632990 35 H 6.232458 4.707039 7.176778 5.893511 7.035700 36 H 7.685390 6.381589 8.748604 7.622673 8.725801 37 H 6.502609 5.568860 7.605068 6.819704 7.747791 38 H 6.957840 5.270076 7.812785 6.348612 7.551648 39 H 8.825996 7.040061 9.715796 8.119143 9.405634 40 H 11.158916 10.253739 12.397473 11.585796 12.598107 41 H 11.234360 9.510957 12.172591 10.594379 11.885825 42 H 9.202561 8.505303 10.314068 9.695027 10.542685 43 H 2.918649 4.320077 4.253173 5.319647 5.295805 44 H 9.602391 8.091576 10.305366 8.907797 9.990548 45 H 1.084782 3.405448 2.130587 3.875806 3.388932 46 H 3.394503 1.084012 3.873783 2.146527 3.397352 47 H 2.146585 3.874563 1.084734 3.411695 2.160456 48 H 3.876013 2.148208 3.411826 1.084887 2.159209 31 32 33 34 35 31 C 0.000000 32 H 9.795529 0.000000 33 H 8.351661 3.248572 0.000000 34 H 9.993238 2.611424 1.778809 0.000000 35 H 8.278429 3.059997 4.259351 4.751083 0.000000 36 H 10.006402 2.497023 4.714837 4.533157 1.776028 37 H 9.058175 2.474966 4.846812 4.881439 1.774024 38 H 8.719049 4.033822 2.599803 3.457649 3.491611 39 H 10.556181 4.308901 4.540328 4.584577 3.537104 40 H 13.956152 4.504657 6.142624 4.639200 6.461725 41 H 13.032936 5.798476 6.609607 6.116556 5.557973 42 H 11.811649 4.914527 3.590483 2.549143 6.837103 43 H 6.629479 5.144785 4.661943 5.400294 5.925323 44 H 10.963986 6.971466 4.761364 5.190009 7.111158 45 H 4.581082 6.834507 5.938121 7.112442 6.691923 46 H 4.596008 5.584365 4.455305 5.998468 3.858783 47 H 2.676216 8.950915 7.725671 9.149610 8.193210 48 H 2.676107 8.057506 6.675146 8.335882 6.115156 36 37 38 39 40 36 H 0.000000 37 H 1.771872 0.000000 38 H 3.993929 4.821348 0.000000 39 H 3.156497 4.699361 2.432043 0.000000 40 H 4.964249 6.163618 6.057182 4.951118 0.000000 41 H 4.519185 6.286007 4.783207 2.498475 4.300850 42 H 6.413317 7.183683 4.492618 5.344407 4.654724 43 H 6.813712 5.587177 6.666521 8.349174 9.355758 44 H 7.271909 8.334206 3.649432 4.690552 7.164795 45 H 7.989104 6.706367 7.482340 9.327947 11.193843 46 H 5.559635 4.968551 4.358213 6.023108 9.500926 47 H 9.730551 8.513740 8.843355 10.772881 13.298339 48 H 7.874466 7.239671 6.435621 8.096126 11.929637 41 42 43 44 45 41 H 0.000000 42 H 6.219016 0.000000 43 H 10.486380 7.627037 0.000000 44 H 5.848523 4.168139 9.274040 0.000000 45 H 11.669085 9.252386 2.258250 10.086016 0.000000 46 H 8.493702 7.946769 4.792626 7.334624 4.298550 47 H 13.222885 11.130797 4.701558 11.237829 2.452692 48 H 10.541200 10.094231 6.341195 8.867084 4.960661 46 47 48 46 H 0.000000 47 H 4.958513 0.000000 48 H 2.478978 4.307820 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745122 0.0625193 0.0594714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0195380241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.001827 -0.001607 0.004650 Rot= 1.000000 -0.000051 -0.000148 -0.000016 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1347 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2316 1694. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20771647 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 -0.000265059 0.000002564 -0.000059663 2 9 0.000142270 -0.000327900 0.000056732 3 9 0.000139050 0.000014025 0.000068945 4 8 0.000061047 -0.000723382 0.000207928 5 7 -0.000143056 -0.000414890 -0.000128365 6 7 0.000066867 -0.000036240 0.000241727 7 7 -0.000089816 0.000270962 0.000351508 8 7 0.000132902 -0.000096871 -0.000112800 9 7 -0.000304979 -0.000092008 0.000154312 10 6 0.000080441 0.000043034 -0.000108875 11 6 -0.000027159 0.000214232 -0.000336860 12 6 0.000226014 0.000150579 -0.000081545 13 6 0.000048489 0.000185531 -0.000204967 14 6 -0.000022040 0.000121475 0.000027408 15 6 0.000350235 -0.000189047 0.000036877 16 6 0.000008863 0.000052817 -0.000043149 17 6 0.000167904 -0.000163345 0.000160563 18 6 -0.000151521 0.000161645 -0.000245320 19 6 -0.000035837 0.000021656 -0.000122216 20 6 -0.000075360 -0.000080151 0.000125235 21 6 0.000356078 0.000605238 -0.000358894 22 6 0.000062908 -0.000072515 0.000051511 23 6 -0.000160548 0.000002494 -0.000121707 24 6 0.000084677 0.000035260 -0.000158980 25 6 -0.000496582 -0.000047381 0.000295261 26 6 -0.000138741 0.000119743 -0.000316758 27 6 -0.000144783 -0.000170203 0.000343456 28 6 -0.000268720 0.000045263 -0.000278814 29 6 0.000184434 -0.000095187 0.000413091 30 6 0.000008898 -0.000012182 0.000066993 31 6 0.000569455 0.000171654 -0.000268806 32 1 -0.000210859 -0.000149874 0.000246013 33 1 -0.000000340 0.000011851 -0.000070228 34 1 0.000009292 -0.000017764 -0.000021657 35 1 -0.000039419 0.000083759 0.000140085 36 1 -0.000131803 0.000046406 -0.000024833 37 1 0.000016600 -0.000043658 0.000023624 38 1 0.000039968 0.000299494 -0.000077507 39 1 0.000135566 0.000056605 0.000056951 40 1 0.000016120 0.000017786 -0.000047341 41 1 -0.000004859 -0.000000406 0.000075700 42 1 -0.000083544 0.000020309 0.000025823 43 1 -0.000039705 0.000001400 -0.000075881 44 1 -0.000033323 0.000021992 0.000049486 45 1 -0.000032971 -0.000045409 0.000076215 46 1 -0.000159674 -0.000046627 0.000042707 47 1 0.000069507 0.000044971 -0.000106912 48 1 0.000083112 0.000002292 0.000033926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723382 RMS 0.000181407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668926 RMS 0.000160733 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= -8.35D-05 DEPred=-9.90D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.2426D-01 3.5789D-01 Trust test= 8.44D-01 RLast= 1.19D-01 DXMaxT set to 3.58D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00227 0.00352 0.00509 0.00707 0.00729 Eigenvalues --- 0.00977 0.01153 0.01250 0.01431 0.01675 Eigenvalues --- 0.01692 0.01693 0.01705 0.01783 0.01788 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 0.02308 0.02357 0.02483 Eigenvalues --- 0.02516 0.02559 0.02636 0.03770 0.04707 Eigenvalues --- 0.04832 0.05126 0.05507 0.05595 0.05673 Eigenvalues --- 0.05843 0.06425 0.07338 0.09275 0.12752 Eigenvalues --- 0.14653 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16025 0.16134 0.16973 Eigenvalues --- 0.17148 0.18527 0.18911 0.21846 0.22193 Eigenvalues --- 0.22514 0.22996 0.23292 0.23630 0.23893 Eigenvalues --- 0.24154 0.24181 0.24723 0.24858 0.24992 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25076 Eigenvalues --- 0.25687 0.26364 0.27512 0.29101 0.29272 Eigenvalues --- 0.29378 0.31538 0.32192 0.33140 0.34355 Eigenvalues --- 0.34441 0.34449 0.34500 0.34742 0.34851 Eigenvalues --- 0.35321 0.35385 0.35402 0.35454 0.35487 Eigenvalues --- 0.35504 0.35600 0.35720 0.35829 0.35869 Eigenvalues --- 0.35944 0.39738 0.41039 0.41561 0.42290 Eigenvalues --- 0.42826 0.42902 0.44561 0.45341 0.45488 Eigenvalues --- 0.46455 0.46611 0.47188 0.47434 0.47533 Eigenvalues --- 0.47847 0.47992 0.48126 0.48993 0.51702 Eigenvalues --- 0.52748 0.53127 0.55081 0.56522 0.58784 Eigenvalues --- 0.61277 0.64613 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.04619277D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.15795 0.25091 0.28061 0.62643 Iteration 1 RMS(Cart)= 0.01462123 RMS(Int)= 0.00006041 Iteration 2 RMS(Cart)= 0.00012746 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30833 -0.00014 0.00380 -0.00405 -0.00024 3.30808 R2 3.23536 0.00016 0.00354 -0.00339 0.00015 3.23550 R3 2.55554 0.00015 0.00355 -0.00348 0.00007 2.55561 R4 2.53399 -0.00015 -0.00454 0.00450 -0.00004 2.53395 R5 2.65649 -0.00020 -0.00448 0.00419 -0.00028 2.65620 R6 1.84654 0.00029 -0.00042 0.00055 0.00013 1.84667 R7 2.55394 -0.00009 -0.00070 0.00037 -0.00033 2.55361 R8 2.73879 0.00046 -0.00220 0.00252 0.00032 2.73911 R9 2.53633 0.00012 0.00290 -0.00271 0.00019 2.53652 R10 2.45469 -0.00025 -0.00385 0.00372 -0.00014 2.45455 R11 2.60363 -0.00037 -0.00165 0.00123 -0.00042 2.60321 R12 2.50132 0.00019 0.00078 -0.00060 0.00018 2.50150 R13 2.50289 -0.00028 -0.00433 0.00393 -0.00040 2.50249 R14 2.55847 -0.00054 -0.00187 0.00145 -0.00042 2.55805 R15 2.19863 -0.00035 -0.00101 0.00090 -0.00011 2.19852 R16 2.95270 -0.00026 0.00196 -0.00282 -0.00086 2.95184 R17 2.92407 0.00026 0.00015 -0.00017 -0.00002 2.92405 R18 2.90178 -0.00033 -0.00076 0.00037 -0.00039 2.90139 R19 2.89407 -0.00027 -0.00055 0.00020 -0.00035 2.89371 R20 2.84565 -0.00005 -0.00098 0.00077 -0.00021 2.84544 R21 2.06716 0.00036 0.00167 -0.00126 0.00042 2.06757 R22 2.06536 -0.00001 0.00027 -0.00022 0.00005 2.06540 R23 2.05920 -0.00002 0.00056 -0.00053 0.00003 2.05923 R24 2.63785 -0.00005 -0.00144 0.00143 -0.00001 2.63784 R25 2.64087 -0.00036 -0.00063 0.00028 -0.00036 2.64051 R26 2.06183 -0.00009 -0.00056 0.00052 -0.00004 2.06179 R27 2.06520 0.00012 0.00036 -0.00026 0.00010 2.06530 R28 2.06559 0.00005 0.00018 -0.00010 0.00007 2.06567 R29 2.61786 0.00005 -0.00064 0.00073 0.00008 2.61794 R30 2.62980 0.00007 -0.00085 0.00091 0.00007 2.62986 R31 2.04855 0.00007 0.00035 -0.00029 0.00006 2.04861 R32 2.59575 0.00009 -0.00043 0.00057 0.00014 2.59589 R33 2.77833 -0.00006 0.00009 -0.00022 -0.00013 2.77820 R34 2.62139 -0.00008 0.00068 -0.00081 -0.00012 2.62127 R35 2.04749 -0.00005 -0.00019 0.00012 -0.00007 2.04742 R36 2.62004 -0.00011 0.00035 -0.00048 -0.00013 2.61991 R37 2.04890 -0.00007 -0.00006 -0.00004 -0.00010 2.04880 R38 2.04290 0.00004 0.00049 -0.00048 0.00001 2.04291 R39 2.04236 -0.00008 -0.00031 0.00018 -0.00012 2.04224 R40 2.65275 -0.00023 -0.00203 0.00182 -0.00021 2.65253 R41 2.65229 -0.00049 -0.00118 0.00061 -0.00057 2.65172 R42 2.04368 -0.00002 -0.00016 0.00007 -0.00009 2.04359 R43 2.61727 0.00009 -0.00012 0.00025 0.00013 2.61740 R44 2.04994 0.00009 0.00099 -0.00091 0.00008 2.05002 R45 2.61862 0.00022 0.00005 0.00020 0.00024 2.61886 R46 2.04849 0.00011 0.00059 -0.00043 0.00016 2.04865 R47 2.65215 -0.00034 -0.00125 0.00087 -0.00038 2.65178 R48 2.04985 -0.00000 0.00032 -0.00034 -0.00002 2.04983 R49 2.64994 -0.00022 -0.00110 0.00088 -0.00022 2.64972 R50 2.05014 -0.00003 0.00033 -0.00040 -0.00007 2.05007 R51 2.69932 0.00030 0.00172 -0.00138 0.00033 2.69966 A1 1.56323 -0.00016 -0.00216 0.00187 -0.00029 1.56293 A2 1.87083 0.00020 0.00350 -0.00358 -0.00008 1.87075 A3 2.09629 0.00067 -0.00024 0.00083 0.00059 2.09688 A4 1.91094 -0.00048 -0.00201 0.00162 -0.00040 1.91054 A5 2.27530 -0.00019 0.00226 -0.00243 -0.00017 2.27513 A6 1.95680 0.00008 0.00266 -0.00275 -0.00009 1.95671 A7 1.79317 0.00013 0.00010 -0.00060 -0.00050 1.79266 A8 1.79189 -0.00012 0.00040 -0.00152 -0.00112 1.79077 A9 1.87421 -0.00005 0.00101 -0.00175 -0.00074 1.87347 A10 1.90507 -0.00004 0.00049 -0.00048 0.00001 1.90509 A11 1.93114 0.00007 0.00016 0.00008 0.00025 1.93139 A12 1.91747 0.00025 0.00162 -0.00123 0.00039 1.91786 A13 1.90982 -0.00042 -0.00511 0.00445 -0.00065 1.90916 A14 1.92545 0.00018 0.00183 -0.00111 0.00071 1.92616 A15 1.94362 -0.00031 -0.00429 0.00374 -0.00054 1.94308 A16 1.97182 0.00020 -0.00107 0.00086 -0.00019 1.97164 A17 1.85398 0.00004 0.00051 -0.00029 0.00021 1.85419 A18 1.91943 0.00008 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1.98168 A37 2.10833 0.00000 0.00217 -0.00227 -0.00008 2.10825 A38 2.19306 -0.00014 -0.00189 0.00166 -0.00022 2.19284 A39 2.08324 0.00000 -0.00031 0.00035 0.00004 2.08328 A40 2.04114 0.00009 0.00014 -0.00005 0.00009 2.04123 A41 2.15881 -0.00009 0.00017 -0.00031 -0.00014 2.15867 A42 2.13477 -0.00003 -0.00061 0.00056 -0.00005 2.13472 A43 2.05646 -0.00013 -0.00522 0.00501 -0.00021 2.05625 A44 2.09193 0.00015 0.00584 -0.00558 0.00026 2.09219 A45 2.00043 -0.00005 -0.00116 0.00111 -0.00005 2.00038 A46 2.07794 -0.00023 -0.00315 0.00263 -0.00051 2.07743 A47 2.20480 0.00028 0.00431 -0.00374 0.00057 2.20537 A48 2.04861 0.00004 0.00109 -0.00101 0.00008 2.04869 A49 2.11044 0.00000 0.00084 -0.00084 0.00001 2.11045 A50 2.12413 -0.00004 -0.00194 0.00185 -0.00008 2.12405 A51 2.06650 0.00005 0.00183 -0.00175 0.00009 2.06658 A52 2.12119 0.00000 0.00153 -0.00153 -0.00000 2.12119 A53 2.09549 -0.00005 -0.00336 0.00328 -0.00008 2.09541 A54 1.92660 0.00040 0.00128 -0.00033 0.00096 1.92756 A55 2.14413 -0.00013 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2.07405 A74 2.09830 0.00016 0.00571 -0.00532 0.00039 2.09869 A75 2.09075 0.00014 0.00166 -0.00141 0.00026 2.09101 A76 2.09847 0.00007 0.00243 -0.00218 0.00025 2.09872 A77 2.09396 -0.00021 -0.00410 0.00359 -0.00051 2.09345 A78 2.08987 0.00022 0.00327 -0.00282 0.00045 2.09032 A79 2.09988 -0.00002 0.00074 -0.00073 0.00001 2.09990 A80 2.09343 -0.00020 -0.00401 0.00355 -0.00047 2.09297 A81 2.09305 -0.00031 -0.00337 0.00279 -0.00058 2.09247 A82 2.09441 0.00012 0.00073 -0.00048 0.00025 2.09465 A83 2.09572 0.00018 0.00264 -0.00231 0.00033 2.09606 A84 3.14167 -0.00003 -0.00090 0.00046 -0.00044 3.14123 A85 3.14144 -0.00002 -0.00043 0.00015 -0.00029 3.14115 D1 0.00703 -0.00001 -0.00079 0.00052 -0.00027 0.00676 D2 3.11754 0.00004 0.00529 -0.00385 0.00143 3.11896 D3 -0.00501 0.00002 0.00104 -0.00092 0.00012 -0.00489 D4 3.13097 0.00000 0.00079 -0.00088 -0.00009 3.13088 D5 -2.79179 -0.00022 0.01055 -0.01032 0.00024 -2.79155 D6 -0.71390 0.00003 0.01334 -0.01304 0.00029 -0.71361 D7 1.40809 0.00027 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-0.00008 -0.00000 0.00032 -0.00034 -0.00002 -0.00011 D117 -0.00069 -0.00000 -0.00055 0.00050 -0.00005 -0.00074 D118 -3.14073 -0.00000 -0.00038 0.00041 0.00004 -3.14069 D119 3.13693 -0.00000 -0.00081 0.00074 -0.00007 3.13686 D120 -0.00311 -0.00000 -0.00064 0.00065 0.00002 -0.00309 D121 0.00191 0.00000 0.00026 -0.00026 -0.00000 0.00191 D122 -3.14124 -0.00000 0.00008 -0.00017 -0.00009 -3.14133 D123 -3.14119 0.00000 0.00049 -0.00039 0.00010 -3.14110 D124 -0.00115 0.00000 0.00031 -0.00030 0.00001 -0.00115 Item Value Threshold Converged? Maximum Force 0.000669 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.112306 0.000006 NO RMS Displacement 0.014603 0.000004 NO Predicted change in Energy=-3.364209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750058 -1.711894 2.572107 2 9 0 -3.563354 -1.119199 1.744455 3 9 0 -7.016862 -1.106051 -1.412058 4 8 0 -0.872579 0.264624 -1.275194 5 7 0 -2.119235 2.042783 0.702585 6 7 0 1.548501 -1.020671 0.237010 7 7 0 -1.815536 2.736810 -0.416404 8 7 0 -3.487733 3.752791 0.705226 9 7 0 8.650599 0.964261 -1.655092 10 6 0 -1.557342 -0.216945 -0.146074 11 6 0 -0.887520 -1.567233 0.263859 12 6 0 -1.422432 0.808285 1.004995 13 6 0 -3.037420 -0.460936 -0.473381 14 6 0 -0.804856 -2.530968 -0.923248 15 6 0 0.476824 -1.384803 0.874220 16 6 0 -3.966713 -0.895708 0.473131 17 6 0 -3.523236 -0.257039 -1.767543 18 6 0 2.650703 -0.971503 1.061876 19 6 0 -5.304243 -1.119644 0.190153 20 6 0 -4.857258 -0.467985 -2.103130 21 6 0 -3.118246 2.658925 1.353768 22 6 0 2.402923 -1.314143 2.368863 23 6 0 -5.726866 -0.896464 -1.112028 24 6 0 3.946299 -0.565703 0.497848 25 6 0 -2.665855 3.750282 -0.370372 26 6 0 5.129017 -0.618041 1.251971 27 6 0 4.011418 -0.112537 -0.828597 28 6 0 6.339143 -0.225219 0.704520 29 6 0 5.216428 0.281907 -1.387995 30 6 0 6.389878 0.228748 -0.622310 31 6 0 7.635817 0.633968 -1.191805 32 1 0 -1.530768 -2.007067 1.031880 33 1 0 -0.362982 1.036057 1.147323 34 1 0 -1.832969 0.418669 1.936177 35 1 0 -0.150238 -2.125838 -1.696384 36 1 0 -1.795666 -2.699394 -1.352641 37 1 0 -0.404199 -3.493788 -0.595641 38 1 0 -1.056533 1.222329 -1.337742 39 1 0 -2.820848 0.069766 -2.525878 40 1 0 -5.987652 -1.455674 0.960801 41 1 0 -5.220622 -0.306453 -3.111751 42 1 0 -3.530249 2.287438 2.281641 43 1 0 3.085326 -1.348505 3.206165 44 1 0 -2.684318 4.509925 -1.139835 45 1 0 5.111486 -0.975550 2.276045 46 1 0 3.099213 -0.073276 -1.413067 47 1 0 7.247089 -0.270876 1.296278 48 1 0 5.255200 0.632356 -2.413952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431910 0.000000 3 F 8.750180 4.678724 0.000000 4 O 4.619664 4.274753 6.296800 0.000000 5 N 5.081885 3.628926 6.194644 2.937280 0.000000 6 N 2.562807 5.330400 8.723081 3.130554 4.801437 7 N 5.941754 4.753208 6.543142 2.781797 1.351312 8 N 7.162884 4.982168 6.367572 4.788361 2.190187 9 N 9.351447 12.848283 15.805524 9.556398 11.077508 10 C 3.866196 2.900387 5.674468 1.405603 2.478370 11 C 2.833831 3.090791 6.371045 2.392615 3.839507 12 C 3.677887 2.974145 6.387838 2.407731 1.449474 13 C 5.018455 2.372491 4.139232 2.419892 2.914545 14 C 3.912306 4.088893 6.392053 2.818473 5.028929 15 C 1.750562 4.141364 7.839649 3.026793 4.303177 16 C 5.226833 1.352372 3.591878 3.738538 3.478585 17 C 6.261806 3.616498 3.612840 2.746001 3.655398 18 C 2.537997 6.253178 9.979993 4.404931 5.653965 19 C 6.532918 2.333784 2.345278 4.868581 4.517500 20 C 7.405886 4.111225 2.355547 4.135197 4.655401 21 C 5.962565 3.824262 6.084739 4.205607 1.342271 22 C 1.712155 6.002029 10.152389 5.147870 5.873274 23 C 7.495886 3.590248 1.340908 4.993881 4.994696 24 C 3.978977 7.632514 11.141392 5.201414 6.605817 25 C 7.082514 5.384221 6.603055 4.022978 2.089397 26 C 4.702612 8.720724 12.444179 6.571516 7.740735 27 C 4.975862 8.062949 11.088303 4.918854 6.676439 28 C 6.077496 9.997005 13.551333 7.494541 8.757168 29 C 6.293339 9.426554 12.311799 6.090077 7.828357 30 C 6.765942 10.319175 13.496150 7.291833 8.800630 31 C 8.190469 11.709682 14.757275 8.516817 10.036658 32 H 2.767958 2.329696 6.073046 3.303995 4.105608 33 H 3.289392 3.904366 7.444003 2.592949 2.072611 34 H 3.408186 2.322935 6.356744 3.355441 2.059477 35 H 4.381997 4.949955 6.947757 2.532487 5.197058 36 H 4.781162 3.900480 5.459227 3.105397 5.178504 37 H 3.813408 4.592928 7.077792 3.847965 5.939728 38 H 5.211560 4.611599 6.399406 0.977215 2.442421 39 H 6.474189 4.494518 4.497741 2.323345 3.848121 40 H 6.932437 2.569931 2.609975 5.841495 5.222119 41 H 8.362447 5.195173 2.598998 4.754424 5.448548 42 H 5.865156 3.448889 6.108653 4.879145 2.131720 43 H 2.446949 6.811324 11.110399 6.192719 6.697478 44 H 8.017760 6.385833 7.098184 4.617716 3.130594 45 H 4.433047 8.692299 12.677379 7.068123 7.991835 46 H 4.907668 7.446724 10.168657 3.988523 6.015471 47 H 6.776112 10.852935 14.542796 8.533947 9.666102 48 H 7.117063 9.905917 12.435005 6.243530 8.129231 6 7 8 9 10 6 N 0.000000 7 N 5.085504 0.000000 8 N 6.954769 2.255330 0.000000 9 N 7.613134 10.687200 12.676202 0.000000 10 C 3.230942 2.977316 4.495545 10.386262 0.000000 11 C 2.496727 4.455194 5.937892 10.053186 1.562045 12 C 3.572299 2.427780 3.609079 10.419517 1.547339 13 C 4.674252 3.423716 4.398567 11.833740 1.535348 14 C 3.027455 5.387750 7.023915 10.107316 2.554396 15 C 1.298892 4.889613 6.491621 8.872774 2.557875 16 C 5.521680 4.314397 4.678871 12.930018 2.578605 17 C 5.506713 3.702020 4.711112 12.235460 2.548629 18 C 1.377559 5.990340 7.754131 6.864973 4.442537 19 C 6.853618 5.235573 5.225478 14.229729 3.868744 20 C 6.842182 4.729464 5.251419 13.590962 3.844806 21 C 6.046908 2.199233 1.324262 12.265024 3.599524 22 C 2.315374 6.477910 7.946152 7.772824 4.817929 23 C 7.400425 5.383593 5.470986 14.507539 4.333560 24 C 2.454479 6.703819 8.599839 5.395033 5.552146 25 C 6.394661 1.323739 1.353662 11.724954 4.125288 26 C 3.743308 7.890838 9.677370 4.832828 6.842719 27 C 2.833053 6.499390 8.575001 4.833693 5.611401 28 C 4.878684 8.748078 10.601512 3.510763 7.942169 29 C 4.217943 7.511262 9.601616 3.511478 6.904721 30 C 5.073304 8.582633 10.571113 2.592002 7.973942 31 C 6.467979 9.713457 11.707226 1.163405 9.291489 32 H 3.329668 4.968198 6.091993 10.941154 2.143087 33 H 2.951705 2.729050 4.164152 9.439456 2.160876 34 H 4.048852 3.302835 3.920440 11.095047 2.194481 35 H 2.800914 5.296878 7.173903 9.327655 2.833245 36 H 4.065532 5.516272 6.980587 11.074218 2.770407 37 H 3.259241 6.390959 7.982064 10.148202 3.502792 38 H 3.781150 1.928368 4.060504 9.715746 1.934526 39 H 5.283352 3.545936 4.944637 11.539171 2.709634 40 H 7.583317 6.072904 5.782993 15.065768 4.731519 41 H 7.585864 5.302920 5.835209 14.005261 4.714114 42 H 6.396702 3.228254 2.152708 12.869410 4.007255 43 H 3.359344 7.336978 8.688097 7.742930 5.837148 44 H 7.099291 2.102872 2.150111 11.887706 4.959933 45 H 4.105431 8.307498 9.938372 5.634007 7.135503 46 H 2.454591 5.748450 7.906567 5.652694 4.827982 47 H 5.844498 9.701063 11.479358 3.493707 8.921956 48 H 4.847650 7.642920 9.793123 3.494963 7.230166 11 12 13 14 15 11 C 0.000000 12 C 2.545289 0.000000 13 C 2.527743 2.530752 0.000000 14 C 1.531288 3.905142 3.077622 0.000000 15 C 1.505741 2.904119 3.875496 2.487425 0.000000 16 C 3.158507 3.108028 1.395886 3.823779 4.488330 17 C 3.576340 3.638030 1.397300 3.643238 4.924556 18 C 3.675696 4.445369 5.913749 4.279431 2.220761 19 C 4.439956 4.410140 2.452072 4.845202 5.827434 20 C 4.750768 4.804928 2.442936 4.697870 6.177183 21 C 4.901474 2.534225 3.616426 6.121402 5.431964 22 C 3.914346 4.582376 6.197067 4.754839 2.439017 23 C 5.075654 5.090786 2.798333 5.189742 6.532183 24 C 4.942025 5.564918 7.051708 5.334346 3.584667 25 C 5.642755 3.477511 4.228833 6.574427 6.147726 26 C 6.170579 6.709463 8.348187 6.603159 4.730066 27 C 5.225820 5.808330 7.066377 5.390200 4.124512 28 C 7.363412 7.835844 9.453197 7.681329 5.978312 29 C 6.588332 7.076577 8.337526 6.662140 5.509935 30 C 7.547938 8.001011 9.453666 7.711731 6.309307 31 C 8.922528 9.322456 10.753275 9.018531 7.719785 32 H 1.094111 2.817564 2.631794 2.150336 2.107722 33 H 2.798708 1.092965 3.467029 4.148034 2.576902 34 H 2.763029 1.089698 2.833793 4.234819 3.116955 35 H 2.167528 4.186288 3.550135 1.091052 2.747788 36 H 2.172462 4.242825 2.706611 1.092910 3.442567 37 H 2.164245 4.701773 4.018332 1.093103 2.717445 38 H 3.221078 2.407018 2.739418 3.784493 3.747145 39 H 3.768309 3.868855 2.131030 3.660118 4.954904 40 H 5.148739 5.095949 3.427864 5.618476 6.465444 41 H 5.635609 5.711085 3.428007 5.407126 7.036455 42 H 5.090574 2.874128 3.922574 6.396571 5.614519 43 H 4.948587 5.460474 7.198254 5.795152 3.499081 44 H 6.490815 4.460358 5.027753 7.290642 6.985489 45 H 6.355080 6.891278 8.615616 6.903470 4.859289 46 H 4.575809 5.202830 6.220253 4.639173 3.718697 47 H 8.301705 8.741283 10.437382 8.652637 6.874261 48 H 7.052791 7.504060 8.586538 6.996648 6.141163 16 17 18 19 20 16 C 0.000000 17 C 2.371748 0.000000 18 C 6.643986 6.828879 0.000000 19 C 1.385356 2.783639 8.003937 0.000000 20 C 2.759191 1.391664 8.163348 2.425614 0.000000 21 C 3.759100 4.290623 6.822461 4.517761 4.975125 22 C 6.658914 7.303881 1.373686 8.011554 8.568834 23 C 2.368726 2.386325 8.655353 1.387117 1.386397 24 C 7.919928 7.811608 1.470160 9.272219 9.180264 25 C 4.897851 4.329643 7.253438 5.566996 5.059493 26 C 9.133236 9.171111 2.510601 10.499142 10.535887 27 C 8.121479 7.594308 2.482590 9.425160 8.966838 28 C 10.330235 10.167528 3.780110 11.689011 11.545614 29 C 9.443550 8.764488 3.762426 10.730303 10.126840 30 C 10.474892 9.990865 4.272999 11.799607 11.365577 31 C 11.820770 11.209363 5.701577 13.131264 12.574646 32 H 2.735169 3.856074 4.307898 3.966754 4.823132 33 H 4.144047 4.489516 3.622139 5.475334 5.746834 34 H 2.901888 4.126879 4.774965 4.179085 5.123327 35 H 4.559111 3.856760 4.097042 5.579894 5.006991 36 H 3.361572 3.020222 5.346559 4.145592 3.862093 37 H 4.536937 4.645245 4.294381 5.501315 5.590863 38 H 4.029204 2.908244 4.930990 5.085502 4.229478 39 H 3.352491 1.084076 6.625261 3.867656 2.148221 40 H 2.153039 3.867032 8.652503 1.083450 3.411890 41 H 3.843291 2.165746 8.934159 3.401593 1.084178 42 H 3.686954 4.782291 7.093143 4.373737 5.345982 43 H 7.576659 8.342792 2.220136 8.918160 9.594194 44 H 5.785072 4.880752 7.959650 6.350190 5.516265 45 H 9.255839 9.561657 2.744026 10.623516 10.900029 46 H 7.359446 6.634475 2.670826 8.618774 7.996087 47 H 11.261321 11.197638 4.655383 12.628533 12.574182 48 H 9.783348 8.847022 4.630026 11.016019 10.176893 21 22 23 24 25 21 C 0.000000 22 C 6.877426 0.000000 23 C 5.052310 8.853503 0.000000 24 C 7.812721 2.538280 9.811789 0.000000 25 C 2.090065 7.671004 5.613562 7.943683 0.000000 26 C 8.875033 3.027143 11.113784 1.403661 9.081535 27 C 7.954610 3.775561 9.773896 1.403231 7.727698 28 C 9.908683 4.410172 12.220432 2.425767 9.902019 29 C 9.090339 4.957536 11.010013 2.426535 8.671538 30 C 10.010747 5.217609 12.178728 2.803032 9.719618 31 C 11.235223 6.622437 13.450274 4.231629 10.794007 32 H 4.939148 4.212076 4.841180 5.688671 6.033391 33 H 3.204340 3.829598 6.132744 4.642990 3.869578 34 H 2.647618 4.597024 5.116987 6.036366 4.136848 35 H 6.403628 4.868645 5.740350 4.902069 6.528049 36 H 6.146987 5.778984 4.331603 6.398993 6.581823 37 H 7.001580 4.628074 5.945043 5.356886 7.592258 38 H 3.682213 5.669254 5.133443 5.620923 3.149011 39 H 4.673739 7.291191 3.373056 7.439154 4.268070 40 H 5.031683 8.509078 2.162717 9.984475 6.317304 41 H 5.757978 9.443040 2.145527 9.855397 5.522598 42 H 1.081063 6.941291 5.145808 8.198847 3.149644 43 H 7.614143 1.080709 9.823739 2.947717 8.477342 44 H 3.135689 8.491804 6.203781 8.509353 1.081421 45 H 9.043698 2.731222 11.355842 2.165091 9.477554 46 H 7.333286 4.040738 8.869494 2.147472 6.995914 47 H 10.771593 5.069990 13.210405 3.408758 10.826536 48 H 9.403046 5.899123 11.164141 3.409860 8.754472 26 27 28 29 30 26 C 0.000000 27 C 2.415228 0.000000 28 C 1.385069 2.789524 0.000000 29 C 2.790514 1.385843 2.428226 0.000000 30 C 2.412416 2.411660 1.403259 1.402172 0.000000 31 C 3.718012 3.718260 2.452675 2.452729 1.428597 32 H 6.806656 6.145441 8.075744 7.524616 8.394751 33 H 5.736641 4.935474 6.834132 6.174658 7.027408 34 H 7.071928 6.487142 8.289450 7.795051 8.613776 35 H 6.231916 4.703809 7.175566 5.890114 7.033550 36 H 7.685524 6.378768 8.748061 7.619637 8.724135 37 H 6.503850 5.566399 7.605696 6.817268 7.747095 38 H 6.953748 5.265475 7.807832 6.343261 7.546396 39 H 8.828679 7.042290 9.717402 8.120196 9.406717 40 H 11.151984 10.246334 12.390704 11.578749 12.591535 41 H 11.236289 9.512148 12.173688 10.594787 11.886441 42 H 9.191568 8.503540 10.305612 9.694985 10.539452 43 H 2.920467 4.320251 4.255270 5.320352 5.297642 44 H 9.647019 8.142291 10.355968 8.964347 10.046758 45 H 1.084826 3.404959 2.130688 3.875229 3.388965 46 H 3.394010 1.084096 3.873552 2.146947 3.397792 47 H 2.146792 3.874240 1.084726 3.410935 2.159957 48 H 3.875358 2.148303 3.411045 1.084852 2.158790 31 32 33 34 35 31 C 0.000000 32 H 9.795209 0.000000 33 H 8.343499 3.261542 0.000000 34 H 9.974394 2.606391 1.778854 0.000000 35 H 8.276097 3.059967 4.257877 4.743585 0.000000 36 H 10.004501 2.497084 4.717627 4.532112 1.776108 37 H 9.057352 2.475545 4.853774 4.874301 1.774096 38 H 8.713461 4.033486 2.586748 3.459375 3.487150 39 H 10.556510 4.316849 4.524072 4.583402 3.555404 40 H 13.949882 4.491425 6.154707 4.661106 6.448655 41 H 13.032981 5.803171 6.598387 6.122383 5.569760 42 H 11.810157 4.899245 3.589458 2.548019 6.835654 43 H 6.631689 5.144856 4.670738 5.378234 5.925209 44 H 11.024106 6.965501 4.763135 5.188932 7.124932 45 H 4.581352 6.836044 5.940570 7.091178 6.692465 46 H 4.596730 5.581580 4.446685 5.982129 3.853857 47 H 2.675894 8.951818 7.722917 9.128658 8.192518 48 H 2.676001 8.055412 6.664054 8.319340 6.110752 36 37 38 39 40 36 H 0.000000 37 H 1.772087 0.000000 38 H 3.990796 4.818508 0.000000 39 H 3.177378 4.718572 2.419271 0.000000 40 H 4.946878 6.144214 6.063904 4.951014 0.000000 41 H 4.533317 6.299829 4.777438 2.498741 4.300549 42 H 6.409780 7.174505 4.511504 5.341681 4.668440 43 H 6.814081 5.588627 6.664179 8.351688 9.347303 44 H 7.266998 8.339935 3.673845 4.653468 7.135338 45 H 7.990478 6.709015 7.478943 9.331295 11.187101 46 H 5.555177 4.964069 4.353675 6.025440 9.493017 47 H 9.730668 8.515206 8.838431 10.774427 13.291902 48 H 7.870302 7.236029 6.429951 8.096393 11.922690 41 42 43 44 45 41 H 0.000000 42 H 6.218867 0.000000 43 H 10.487646 7.605305 0.000000 44 H 5.789541 4.166718 9.300414 0.000000 45 H 11.671696 9.237245 2.260429 10.125869 0.000000 46 H 8.494678 7.948182 4.792046 7.384417 4.298010 47 H 13.224062 11.120563 4.704171 11.288204 2.453021 48 H 10.540927 10.098118 6.341756 8.927198 4.960049 46 47 48 46 H 0.000000 47 H 4.958273 0.000000 48 H 2.479509 4.306885 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749916 0.0624771 0.0594658 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.4392475201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000661 -0.001299 -0.000272 Rot= 1.000000 -0.000010 0.000081 -0.000001 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3544 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3502 3075. Error on total polarization charges = 0.00967 SCF Done: E(RAPF) = -1794.20773039 A.U. after 9 cycles NFock= 9 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 -0.000143892 0.000019261 -0.000101870 2 9 0.000139523 0.000102231 0.000072623 3 9 0.000117956 0.000028357 0.000052667 4 8 0.000068269 0.000440410 0.000038834 5 7 -0.000089659 -0.000196613 -0.000045416 6 7 -0.000012980 -0.000086298 0.000196737 7 7 0.000002160 0.000029798 0.000215860 8 7 0.000273998 -0.000332806 -0.000153210 9 7 -0.000203669 -0.000064183 0.000087485 10 6 0.000054290 -0.000114830 0.000126801 11 6 0.000043842 -0.000020168 -0.000159075 12 6 -0.000226019 0.000121852 -0.000080211 13 6 0.000043082 -0.000030880 -0.000192375 14 6 -0.000015044 0.000048239 -0.000035344 15 6 0.000157642 -0.000086532 0.000031929 16 6 0.000005764 -0.000032512 0.000005366 17 6 0.000075809 -0.000004388 0.000099566 18 6 -0.000079474 0.000141816 -0.000072402 19 6 0.000034861 0.000029018 -0.000051288 20 6 -0.000034858 -0.000048211 0.000078721 21 6 0.000161335 0.000196880 0.000133337 22 6 0.000106692 -0.000045201 0.000024434 23 6 -0.000148752 -0.000010474 -0.000121720 24 6 0.000100002 -0.000005013 -0.000044770 25 6 -0.000110539 0.000246009 -0.000217785 26 6 -0.000043628 0.000083425 -0.000184849 27 6 -0.000057065 -0.000054792 0.000079167 28 6 -0.000200664 -0.000006926 -0.000102379 29 6 0.000071462 -0.000068011 0.000258118 30 6 0.000001977 0.000004676 -0.000022408 31 6 0.000344019 0.000112379 -0.000133851 32 1 0.000029220 -0.000073128 0.000052573 33 1 0.000011663 -0.000073436 -0.000003733 34 1 -0.000134799 -0.000107280 0.000106264 35 1 -0.000036365 0.000043360 0.000098985 36 1 -0.000096816 0.000033243 -0.000027549 37 1 -0.000005854 -0.000025087 0.000013063 38 1 -0.000191554 -0.000165414 -0.000083699 39 1 0.000055018 -0.000011322 0.000025429 40 1 0.000007390 0.000000615 -0.000023320 41 1 -0.000009160 -0.000001273 0.000033887 42 1 -0.000058853 -0.000032414 0.000039384 43 1 0.000009969 -0.000009891 -0.000045055 44 1 -0.000009215 0.000047448 -0.000009952 45 1 -0.000022896 -0.000027595 0.000060647 46 1 -0.000073820 -0.000025587 0.000032515 47 1 0.000046660 0.000021884 -0.000049521 48 1 0.000042972 0.000009364 -0.000002610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440410 RMS 0.000110133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294791 RMS 0.000088599 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= -1.39D-05 DEPred=-3.36D-05 R= 4.14D-01 Trust test= 4.14D-01 RLast= 6.49D-02 DXMaxT set to 3.58D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00307 0.00365 0.00682 0.00712 0.00916 Eigenvalues --- 0.00933 0.01151 0.01242 0.01484 0.01671 Eigenvalues --- 0.01692 0.01694 0.01710 0.01784 0.01821 Eigenvalues --- 0.01969 0.02061 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 0.02336 0.02393 0.02488 Eigenvalues --- 0.02534 0.02559 0.02915 0.03772 0.04792 Eigenvalues --- 0.04834 0.05119 0.05512 0.05594 0.05670 Eigenvalues --- 0.05835 0.06611 0.07419 0.09299 0.12802 Eigenvalues --- 0.14604 0.15861 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16098 0.16861 Eigenvalues --- 0.17113 0.18459 0.18976 0.21905 0.22289 Eigenvalues --- 0.22586 0.22968 0.23242 0.23487 0.23642 Eigenvalues --- 0.24027 0.24183 0.24663 0.24834 0.24899 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25126 Eigenvalues --- 0.26149 0.27365 0.27749 0.29155 0.29338 Eigenvalues --- 0.29741 0.31590 0.32290 0.33173 0.34275 Eigenvalues --- 0.34437 0.34444 0.34532 0.34794 0.34988 Eigenvalues --- 0.35329 0.35383 0.35402 0.35437 0.35486 Eigenvalues --- 0.35497 0.35597 0.35719 0.35832 0.35932 Eigenvalues --- 0.35940 0.39672 0.40924 0.41548 0.42290 Eigenvalues --- 0.42772 0.42922 0.44483 0.44807 0.45401 Eigenvalues --- 0.46363 0.46605 0.47108 0.47393 0.47523 Eigenvalues --- 0.47864 0.47995 0.48066 0.48780 0.51874 Eigenvalues --- 0.52778 0.52968 0.54894 0.56274 0.58816 Eigenvalues --- 0.61128 0.64686 1.25905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.12216056D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42613 0.36842 0.12489 0.06915 0.01141 Iteration 1 RMS(Cart)= 0.01204351 RMS(Int)= 0.00002921 Iteration 2 RMS(Cart)= 0.00006385 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30808 -0.00010 0.00041 -0.00076 -0.00035 3.30773 R2 3.23550 0.00015 0.00010 0.00031 0.00041 3.23592 R3 2.55561 0.00009 0.00014 0.00003 0.00018 2.55579 R4 2.53395 -0.00013 -0.00023 0.00004 -0.00019 2.53376 R5 2.65620 0.00007 0.00007 -0.00023 -0.00015 2.65605 R6 1.84667 -0.00012 -0.00008 0.00009 0.00002 1.84668 R7 2.55361 0.00008 0.00041 -0.00055 -0.00014 2.55347 R8 2.73911 -0.00010 -0.00028 0.00046 0.00018 2.73929 R9 2.53652 -0.00010 -0.00007 0.00012 0.00005 2.53658 R10 2.45455 -0.00016 -0.00009 -0.00018 -0.00028 2.45427 R11 2.60321 -0.00015 0.00033 -0.00084 -0.00051 2.60270 R12 2.50150 -0.00001 -0.00014 0.00029 0.00015 2.50166 R13 2.50249 -0.00003 0.00023 -0.00058 -0.00035 2.50214 R14 2.55805 -0.00012 0.00025 -0.00073 -0.00048 2.55757 R15 2.19852 -0.00023 0.00004 -0.00024 -0.00020 2.19832 R16 2.95184 0.00005 0.00108 -0.00158 -0.00051 2.95133 R17 2.92405 -0.00011 0.00027 -0.00042 -0.00016 2.92389 R18 2.90139 -0.00027 0.00021 -0.00103 -0.00082 2.90057 R19 2.89371 -0.00012 0.00023 -0.00074 -0.00050 2.89321 R20 2.84544 0.00004 0.00021 -0.00030 -0.00009 2.84535 R21 2.06757 0.00005 -0.00023 0.00061 0.00038 2.06795 R22 2.06540 -0.00000 -0.00006 0.00009 0.00003 2.06543 R23 2.05923 0.00018 -0.00004 0.00038 0.00034 2.05957 R24 2.63784 -0.00015 -0.00009 -0.00010 -0.00019 2.63765 R25 2.64051 -0.00019 0.00027 -0.00079 -0.00052 2.64000 R26 2.06179 -0.00008 -0.00004 -0.00013 -0.00017 2.06162 R27 2.06530 0.00009 -0.00003 0.00026 0.00023 2.06553 R28 2.06567 0.00003 -0.00006 0.00016 0.00010 2.06577 R29 2.61794 -0.00001 -0.00012 0.00016 0.00004 2.61799 R30 2.62986 0.00005 -0.00010 0.00021 0.00011 2.62997 R31 2.04861 0.00001 -0.00002 0.00008 0.00007 2.04867 R32 2.59589 0.00000 -0.00017 0.00029 0.00011 2.59600 R33 2.77820 0.00000 0.00014 -0.00023 -0.00009 2.77810 R34 2.62127 0.00001 0.00017 -0.00024 -0.00007 2.62120 R35 2.04742 -0.00002 0.00006 -0.00015 -0.00009 2.04733 R36 2.61991 -0.00004 0.00015 -0.00029 -0.00015 2.61976 R37 2.04880 -0.00003 0.00009 -0.00022 -0.00012 2.04867 R38 2.04291 0.00006 0.00004 0.00007 0.00011 2.04303 R39 2.04224 -0.00003 0.00010 -0.00024 -0.00014 2.04210 R40 2.65253 -0.00014 0.00007 -0.00042 -0.00035 2.65218 R41 2.65172 -0.00018 0.00048 -0.00115 -0.00067 2.65105 R42 2.04359 0.00004 0.00011 -0.00011 0.00000 2.04359 R43 2.61740 -0.00000 -0.00014 0.00023 0.00009 2.61749 R44 2.05002 0.00007 -0.00001 0.00019 0.00018 2.05021 R45 2.61886 0.00008 -0.00023 0.00051 0.00028 2.61914 R46 2.04865 0.00004 -0.00012 0.00031 0.00019 2.04884 R47 2.65178 -0.00013 0.00029 -0.00075 -0.00047 2.65131 R48 2.04983 0.00001 0.00004 -0.00003 0.00001 2.04984 R49 2.64972 -0.00012 0.00014 -0.00046 -0.00032 2.64940 R50 2.05007 0.00001 0.00009 -0.00013 -0.00004 2.05004 R51 2.69966 0.00015 -0.00021 0.00069 0.00048 2.70014 A1 1.56293 -0.00002 0.00019 -0.00042 -0.00023 1.56270 A2 1.87075 -0.00009 0.00056 -0.00071 -0.00016 1.87060 A3 2.09688 -0.00022 -0.00022 0.00042 0.00020 2.09707 A4 1.91054 -0.00005 0.00003 -0.00054 -0.00051 1.91003 A5 2.27513 0.00027 0.00019 0.00019 0.00038 2.27551 A6 1.95671 0.00013 0.00029 -0.00012 0.00017 1.95688 A7 1.79266 0.00017 0.00090 -0.00073 0.00017 1.79283 A8 1.79077 0.00029 0.00142 -0.00158 -0.00016 1.79061 A9 1.87347 0.00009 0.00090 -0.00103 -0.00014 1.87333 A10 1.90509 -0.00011 0.00031 -0.00030 0.00001 1.90509 A11 1.93139 0.00002 -0.00042 0.00043 0.00001 1.93140 A12 1.91786 0.00019 -0.00003 0.00125 0.00123 1.91909 A13 1.90916 -0.00016 -0.00035 -0.00073 -0.00108 1.90809 A14 1.92616 -0.00002 -0.00038 0.00036 -0.00002 1.92614 A15 1.94308 -0.00024 0.00007 -0.00145 -0.00137 1.94171 A16 1.97164 0.00010 0.00054 -0.00031 0.00024 1.97187 A17 1.85419 0.00008 -0.00028 0.00095 0.00067 1.85486 A18 1.91940 0.00010 0.00013 0.00003 0.00016 1.91956 A19 1.89960 0.00001 -0.00030 0.00033 0.00003 1.89964 A20 1.87221 -0.00006 -0.00023 0.00058 0.00035 1.87256 A21 1.94678 -0.00011 -0.00001 0.00045 0.00044 1.94722 A22 1.89195 -0.00004 -0.00053 0.00052 -0.00001 1.89195 A23 1.87726 0.00017 0.00045 -0.00015 0.00030 1.87756 A24 1.89596 -0.00002 -0.00005 -0.00070 -0.00074 1.89522 A25 1.94544 -0.00000 0.00005 -0.00023 -0.00018 1.94526 A26 1.90543 0.00001 0.00007 0.00014 0.00021 1.90564 A27 2.14923 -0.00029 -0.00002 -0.00051 -0.00053 2.14870 A28 2.10531 0.00017 0.00007 0.00011 0.00018 2.10549 A29 2.02863 0.00013 -0.00005 0.00039 0.00034 2.02897 A30 1.92627 -0.00012 -0.00004 -0.00082 -0.00086 1.92541 A31 1.93118 -0.00004 0.00003 -0.00027 -0.00024 1.93094 A32 1.91963 0.00003 -0.00004 0.00033 0.00030 1.91992 A33 1.89943 0.00006 0.00004 0.00012 0.00016 1.89959 A34 1.89602 0.00005 0.00009 0.00022 0.00031 1.89634 A35 1.89052 0.00003 -0.00008 0.00045 0.00037 1.89088 A36 1.98168 -0.00001 -0.00038 0.00059 0.00021 1.98189 A37 2.10825 0.00010 0.00026 -0.00005 0.00020 2.10845 A38 2.19284 -0.00009 0.00009 -0.00043 -0.00034 2.19250 A39 2.08328 -0.00016 -0.00008 -0.00023 -0.00031 2.08297 A40 2.04123 0.00020 -0.00003 0.00055 0.00052 2.04175 A41 2.15867 -0.00004 0.00011 -0.00032 -0.00021 2.15846 A42 2.13472 -0.00007 -0.00000 -0.00022 -0.00022 2.13449 A43 2.05625 -0.00002 -0.00017 -0.00012 -0.00029 2.05595 A44 2.09219 0.00009 0.00018 0.00034 0.00052 2.09271 A45 2.00038 -0.00004 -0.00004 -0.00011 -0.00014 2.00023 A46 2.07743 -0.00009 0.00035 -0.00097 -0.00062 2.07681 A47 2.20537 0.00013 -0.00031 0.00107 0.00077 2.20613 A48 2.04869 0.00000 -0.00001 0.00009 0.00008 2.04877 A49 2.11045 0.00001 0.00004 0.00000 0.00004 2.11049 A50 2.12405 -0.00001 -0.00003 -0.00009 -0.00012 2.12393 A51 2.06658 0.00002 0.00001 0.00014 0.00016 2.06674 A52 2.12119 0.00001 0.00010 -0.00007 0.00004 2.12122 A53 2.09541 -0.00003 -0.00011 -0.00008 -0.00019 2.09522 A54 1.92756 -0.00013 -0.00090 0.00137 0.00047 1.92803 A55 2.14397 0.00008 0.00014 -0.00008 0.00006 2.14403 A56 2.21161 0.00005 0.00076 -0.00127 -0.00051 2.21110 A57 1.92305 -0.00005 -0.00006 0.00006 -0.00000 1.92305 A58 2.10623 0.00006 0.00021 -0.00011 0.00010 2.10633 A59 2.25388 -0.00001 -0.00014 0.00004 -0.00010 2.25378 A60 2.06919 -0.00001 0.00008 -0.00013 -0.00005 2.06913 A61 2.08493 0.00005 -0.00002 0.00022 0.00020 2.08513 A62 2.12907 -0.00004 -0.00006 -0.00009 -0.00015 2.12892 A63 2.12485 0.00013 -0.00048 0.00130 0.00082 2.12567 A64 2.08598 -0.00010 0.00026 -0.00084 -0.00058 2.08540 A65 2.07236 -0.00003 0.00021 -0.00046 -0.00024 2.07212 A66 2.00321 -0.00029 -0.00145 0.00149 0.00003 2.00324 A67 2.12237 0.00017 0.00061 -0.00042 0.00019 2.12256 A68 2.15760 0.00012 0.00084 -0.00107 -0.00023 2.15737 A69 2.10976 0.00003 -0.00013 0.00030 0.00016 2.10992 A70 2.10115 -0.00004 0.00005 -0.00028 -0.00023 2.10092 A71 2.07225 0.00001 0.00008 -0.00001 0.00007 2.07232 A72 2.11044 -0.00003 -0.00006 -0.00009 -0.00015 2.11030 A73 2.07405 -0.00006 0.00009 -0.00059 -0.00050 2.07355 A74 2.09869 0.00009 -0.00003 0.00068 0.00065 2.09934 A75 2.09101 0.00008 -0.00013 0.00053 0.00040 2.09141 A76 2.09872 0.00003 -0.00010 0.00047 0.00037 2.09909 A77 2.09345 -0.00011 0.00023 -0.00100 -0.00077 2.09268 A78 2.09032 0.00012 -0.00023 0.00089 0.00067 2.09099 A79 2.09990 -0.00001 0.00003 -0.00000 0.00003 2.09992 A80 2.09297 -0.00010 0.00020 -0.00089 -0.00069 2.09227 A81 2.09247 -0.00016 0.00034 -0.00118 -0.00084 2.09163 A82 2.09465 0.00006 -0.00018 0.00052 0.00034 2.09499 A83 2.09606 0.00010 -0.00015 0.00065 0.00050 2.09656 A84 3.14123 0.00001 0.00018 -0.00040 -0.00021 3.14102 A85 3.14115 0.00000 0.00009 -0.00022 -0.00012 3.14103 D1 0.00676 -0.00000 0.00005 -0.00054 -0.00049 0.00627 D2 3.11896 0.00002 -0.00110 0.00304 0.00194 3.12091 D3 -0.00489 0.00002 0.00027 0.00046 0.00073 -0.00417 D4 3.13088 0.00001 0.00027 0.00003 0.00030 3.13118 D5 -2.79155 -0.00025 -0.00038 -0.00388 -0.00426 -2.79581 D6 -0.71361 -0.00004 0.00028 -0.00314 -0.00287 -0.71648 D7 1.40943 -0.00012 -0.00026 -0.00262 -0.00288 1.40655 D8 3.10806 -0.00001 -0.00022 -0.00041 -0.00063 3.10742 D9 0.00113 -0.00007 -0.00046 -0.00226 -0.00272 -0.00159 D10 -0.99127 0.00004 -0.00256 0.00398 0.00141 -0.98985 D11 1.09541 -0.00008 -0.00296 0.00372 0.00075 1.09616 D12 -3.12961 -0.00000 -0.00292 0.00408 0.00116 -3.12845 D13 2.10743 0.00010 -0.00227 0.00625 0.00397 2.11141 D14 -2.08908 -0.00003 -0.00267 0.00599 0.00332 -2.08577 D15 -0.03091 0.00006 -0.00263 0.00635 0.00372 -0.02719 D16 -0.00647 0.00008 0.00052 0.00229 0.00281 -0.00366 D17 -3.13845 0.00001 0.00041 0.00005 0.00046 -3.13798 D18 -3.10872 0.00003 0.00025 0.00019 0.00045 -3.10827 D19 0.04249 -0.00004 0.00015 -0.00205 -0.00190 0.04059 D20 -0.00659 -0.00002 -0.00036 0.00046 0.00011 -0.00648 D21 -3.11711 -0.00004 0.00085 -0.00333 -0.00248 -3.11959 D22 0.00274 0.00003 0.00059 -0.00011 0.00048 0.00322 D23 -3.13346 0.00001 0.00009 -0.00013 -0.00004 -3.13350 D24 0.00459 0.00004 0.00027 0.00157 0.00184 0.00643 D25 -3.14142 0.00001 0.00025 0.00017 0.00042 -3.14100 D26 0.00859 -0.00005 -0.00032 -0.00124 -0.00155 0.00704 D27 3.14010 0.00003 -0.00022 0.00113 0.00091 3.14101 D28 -0.00833 0.00001 0.00002 -0.00025 -0.00023 -0.00856 D29 3.13778 0.00003 0.00005 0.00117 0.00122 3.13900 D30 -0.91551 -0.00006 -0.00626 -0.00154 -0.00780 -0.92330 D31 1.25422 -0.00003 -0.00561 -0.00286 -0.00847 1.24575 D32 -2.98103 0.00001 -0.00577 -0.00172 -0.00749 -2.98852 D33 -2.98521 -0.00008 -0.00714 -0.00126 -0.00840 -2.99361 D34 -0.81549 -0.00005 -0.00649 -0.00258 -0.00908 -0.82456 D35 1.23245 -0.00001 -0.00665 -0.00145 -0.00810 1.22435 D36 1.18089 -0.00007 -0.00643 -0.00204 -0.00847 1.17242 D37 -2.93257 -0.00004 -0.00579 -0.00336 -0.00914 -2.94171 D38 -0.88463 -0.00001 -0.00594 -0.00222 -0.00817 -0.89280 D39 1.16646 -0.00028 -0.00945 0.00031 -0.00914 1.15732 D40 -0.91783 -0.00014 -0.00876 -0.00016 -0.00892 -0.92675 D41 -3.01799 -0.00014 -0.00885 0.00027 -0.00858 -3.02657 D42 -3.06661 -0.00013 -0.00819 -0.00040 -0.00859 -3.07519 D43 1.13228 0.00001 -0.00750 -0.00086 -0.00836 1.12392 D44 -0.96788 0.00001 -0.00759 -0.00043 -0.00802 -0.97590 D45 -0.95974 -0.00021 -0.00888 -0.00026 -0.00915 -0.96889 D46 -3.04404 -0.00008 -0.00820 -0.00073 -0.00892 -3.05296 D47 1.13898 -0.00008 -0.00828 -0.00030 -0.00858 1.13040 D48 -3.10135 0.00013 0.00545 -0.00069 0.00476 -3.09659 D49 0.04505 0.00012 0.00432 0.00187 0.00619 0.05124 D50 1.12129 0.00011 0.00482 0.00077 0.00558 1.12688 D51 -2.01549 0.00010 0.00369 0.00333 0.00701 -2.00848 D52 -0.99076 -0.00001 0.00531 -0.00055 0.00476 -0.98600 D53 2.15564 -0.00002 0.00418 0.00201 0.00620 2.16183 D54 1.12534 0.00002 0.00149 -0.00071 0.00077 1.12611 D55 -0.97810 0.00005 0.00144 -0.00015 0.00130 -0.97680 D56 -3.06611 0.00002 0.00155 -0.00074 0.00080 -3.06530 D57 -1.07357 -0.00002 0.00063 0.00072 0.00135 -1.07222 D58 3.10618 0.00001 0.00058 0.00129 0.00187 3.10805 D59 1.01817 -0.00001 0.00069 0.00069 0.00138 1.01955 D60 -3.11983 -0.00001 0.00100 -0.00019 0.00081 -3.11902 D61 1.05992 0.00002 0.00096 0.00038 0.00134 1.06126 D62 -1.02809 -0.00000 0.00106 -0.00022 0.00085 -1.02724 D63 1.93703 0.00008 0.00132 -0.00196 -0.00063 1.93639 D64 -1.23772 0.00011 0.00002 0.00211 0.00212 -1.23560 D65 -2.16354 -0.00008 0.00193 -0.00406 -0.00214 -2.16567 D66 0.94490 -0.00005 0.00062 -0.00000 0.00062 0.94552 D67 -0.10028 -0.00004 0.00150 -0.00332 -0.00181 -0.10209 D68 3.00815 -0.00001 0.00020 0.00075 0.00095 3.00910 D69 -0.00084 0.00005 0.00053 0.00005 0.00058 -0.00026 D70 -3.14133 -0.00000 -0.00040 0.00095 0.00056 -3.14078 D71 3.13614 0.00006 0.00161 -0.00240 -0.00079 3.13535 D72 -0.00435 0.00000 0.00069 -0.00150 -0.00082 -0.00517 D73 3.14099 -0.00001 0.00020 -0.00083 -0.00063 3.14036 D74 0.00757 0.00001 0.00014 -0.00050 -0.00037 0.00720 D75 0.00388 -0.00001 -0.00086 0.00156 0.00071 0.00459 D76 -3.12954 0.00000 -0.00091 0.00189 0.00097 -3.12857 D77 -3.13877 -0.00005 -0.00099 0.00130 0.00031 -3.13846 D78 0.00304 -0.00004 -0.00074 0.00091 0.00017 0.00321 D79 0.00174 0.00001 -0.00008 0.00042 0.00034 0.00208 D80 -3.13963 0.00001 0.00017 0.00003 0.00019 -3.13944 D81 -0.00091 0.00001 0.00042 -0.00056 -0.00014 -0.00105 D82 -3.14086 0.00000 0.00020 -0.00047 -0.00026 -3.14112 D83 3.13235 -0.00001 0.00048 -0.00090 -0.00041 3.13194 D84 -0.00760 -0.00001 0.00026 -0.00080 -0.00054 -0.00814 D85 0.00240 -0.00003 -0.00054 -0.00031 -0.00084 0.00156 D86 -3.13274 -0.00002 -0.00054 0.00017 -0.00037 -3.13311 D87 3.13813 -0.00001 -0.00000 -0.00028 -0.00028 3.13784 D88 0.00299 0.00000 -0.00000 0.00019 0.00019 0.00318 D89 -3.03357 -0.00002 0.00133 -0.00314 -0.00181 -3.03537 D90 0.10825 -0.00001 0.00143 -0.00316 -0.00173 0.10652 D91 0.11412 -0.00004 0.00078 -0.00317 -0.00239 0.11173 D92 -3.02724 -0.00004 0.00087 -0.00319 -0.00231 -3.02955 D93 3.14145 0.00001 0.00020 -0.00015 0.00005 3.14149 D94 0.00155 -0.00001 -0.00040 0.00069 0.00029 0.00184 D95 -0.00037 -0.00000 -0.00005 0.00024 0.00019 -0.00018 D96 -3.14026 -0.00002 -0.00065 0.00109 0.00044 -3.13983 D97 3.14136 -0.00002 -0.00037 0.00023 -0.00014 3.14122 D98 -0.00194 -0.00000 0.00024 -0.00062 -0.00039 -0.00233 D99 -0.00185 -0.00001 -0.00015 0.00014 -0.00001 -0.00186 D100 3.13803 0.00001 0.00045 -0.00072 -0.00026 3.13777 D101 -3.13614 0.00000 0.00009 -0.00002 0.00007 -3.13606 D102 0.01340 0.00000 0.00007 0.00008 0.00015 0.01354 D103 0.00523 -0.00000 -0.00001 0.00001 -0.00000 0.00523 D104 -3.12842 -0.00000 -0.00002 0.00010 0.00007 -3.12835 D105 3.13733 -0.00000 -0.00005 -0.00010 -0.00016 3.13717 D106 -0.00224 -0.00000 -0.00005 -0.00011 -0.00017 -0.00241 D107 -0.00404 -0.00000 0.00004 -0.00013 -0.00008 -0.00413 D108 3.13957 -0.00000 0.00004 -0.00013 -0.00009 3.13948 D109 -0.00287 0.00000 -0.00002 0.00011 0.00009 -0.00279 D110 -3.14046 0.00000 -0.00004 0.00009 0.00005 -3.14041 D111 3.13091 0.00000 -0.00000 0.00002 0.00001 3.13092 D112 -0.00668 0.00000 -0.00002 -0.00000 -0.00003 -0.00671 D113 0.00053 0.00000 -0.00005 0.00013 0.00008 0.00061 D114 -3.13965 0.00000 0.00004 -0.00006 -0.00002 -3.13967 D115 3.14007 0.00000 -0.00005 0.00013 0.00009 3.14016 D116 -0.00011 0.00000 0.00004 -0.00005 -0.00001 -0.00012 D117 -0.00074 -0.00000 0.00002 -0.00011 -0.00009 -0.00083 D118 -3.14069 -0.00000 -0.00008 0.00002 -0.00006 -3.14076 D119 3.13686 0.00000 0.00004 -0.00009 -0.00005 3.13681 D120 -0.00309 -0.00000 -0.00007 0.00005 -0.00002 -0.00311 D121 0.00191 0.00000 0.00002 -0.00001 0.00001 0.00191 D122 -3.14133 0.00000 0.00012 -0.00014 -0.00002 -3.14135 D123 -3.14110 0.00000 -0.00007 0.00018 0.00010 -3.14099 D124 -0.00115 0.00000 0.00003 0.00005 0.00008 -0.00107 Item Value Threshold Converged? Maximum Force 0.000295 0.000002 NO RMS Force 0.000089 0.000001 NO Maximum Displacement 0.059503 0.000006 NO RMS Displacement 0.012058 0.000004 NO Predicted change in Energy=-1.060978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752617 -1.714025 2.577476 2 9 0 -3.573823 -1.116517 1.743252 3 9 0 -7.007377 -1.115249 -1.435441 4 8 0 -0.867677 0.269719 -1.259477 5 7 0 -2.119019 2.044354 0.711484 6 7 0 1.546595 -1.022446 0.241083 7 7 0 -1.800010 2.738972 -0.402780 8 7 0 -3.477850 3.762329 0.703356 9 7 0 8.640563 0.968675 -1.672025 10 6 0 -1.558088 -0.216501 -0.135905 11 6 0 -0.889320 -1.567463 0.272503 12 6 0 -1.431985 0.805511 1.018905 13 6 0 -3.035319 -0.462325 -0.472534 14 6 0 -0.810327 -2.529229 -0.916107 15 6 0 0.476450 -1.387219 0.880202 16 6 0 -3.969881 -0.896401 0.468948 17 6 0 -3.512503 -0.262723 -1.770277 18 6 0 2.650208 -0.972525 1.063563 19 6 0 -5.305256 -1.122765 0.177731 20 6 0 -4.844074 -0.476372 -2.114021 21 6 0 -3.119843 2.666325 1.354345 22 6 0 2.405212 -1.315907 2.370944 23 6 0 -5.719704 -0.903276 -1.127661 24 6 0 3.943969 -0.565837 0.496104 25 6 0 -2.645973 3.756494 -0.364190 26 6 0 5.128781 -0.614682 1.246821 27 6 0 4.004796 -0.115078 -0.830987 28 6 0 6.336778 -0.220768 0.695346 29 6 0 5.207859 0.280485 -1.394139 30 6 0 6.383652 0.230966 -0.632127 31 6 0 7.627588 0.637413 -1.205751 32 1 0 -1.531817 -2.007683 1.041219 33 1 0 -0.373027 1.027486 1.173621 34 1 0 -1.855104 0.415432 1.944454 35 1 0 -0.155876 -2.123429 -1.688907 36 1 0 -1.802231 -2.694358 -1.344570 37 1 0 -0.411214 -3.493578 -0.590945 38 1 0 -1.055363 1.226729 -1.321689 39 1 0 -2.805082 0.062587 -2.524615 40 1 0 -5.993248 -1.457963 0.944586 41 1 0 -5.201076 -0.317991 -3.125339 42 1 0 -3.543262 2.296109 2.277645 43 1 0 3.089332 -1.350218 3.206752 44 1 0 -2.652830 4.517443 -1.132555 45 1 0 5.114583 -0.970459 2.271653 46 1 0 3.090631 -0.078688 -1.412766 47 1 0 7.246626 -0.263687 1.284390 48 1 0 5.243511 0.629146 -2.420796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446463 0.000000 3 F 8.756686 4.679037 0.000000 4 O 4.613328 4.273319 6.296429 0.000000 5 N 5.084647 3.629339 6.203904 2.932555 0.000000 6 N 2.562697 5.337044 8.717212 3.122512 4.802424 7 N 5.935235 4.755697 6.560341 2.774957 1.351238 8 N 7.169353 4.989361 6.389270 4.781636 2.190416 9 N 9.352798 12.853146 15.787867 9.542817 11.072797 10 C 3.865796 2.899042 5.673737 1.405521 2.478746 11 C 2.833785 3.094028 6.368061 2.392210 3.840584 12 C 3.680991 2.967547 6.387341 2.407600 1.449571 13 C 5.021730 2.372269 4.138931 2.419471 2.919751 14 C 3.913116 4.087157 6.377498 2.820514 5.027861 15 C 1.750375 4.150041 7.838612 3.021645 4.305882 16 C 5.236066 1.352465 3.591793 3.737774 3.483181 17 C 6.261029 3.616297 3.612902 2.745818 3.663815 18 C 2.538228 6.262688 9.976690 4.394905 5.654294 19 C 6.542644 2.334257 2.345122 4.867924 4.524117 20 C 7.407084 4.111190 2.355529 4.135049 4.665133 21 C 5.973229 3.829783 6.098863 4.200957 1.342298 22 C 1.712374 6.015199 10.155081 5.138673 5.874848 23 C 7.501753 3.590602 1.340807 4.993542 5.003590 24 C 3.979343 7.640406 11.133943 5.189619 6.604492 25 C 7.080283 5.389662 6.625957 4.015156 2.089541 26 C 4.704254 8.731185 12.439109 6.559055 7.738713 27 C 4.975030 8.066291 11.074009 4.906390 6.674091 28 C 6.079069 10.006022 13.542777 7.481047 8.753944 29 C 6.292931 9.429357 12.294787 6.077037 7.824834 30 C 6.767060 10.325185 13.482480 7.278519 8.797107 31 C 8.191904 11.715139 14.741329 8.503388 10.032528 32 H 2.768567 2.335983 6.075528 3.304669 4.107619 33 H 3.279294 3.894396 7.443999 2.595930 2.072699 34 H 3.425714 2.311134 6.349220 3.355803 2.059916 35 H 4.381210 4.947317 6.929917 2.533422 5.194827 36 H 4.782337 3.893939 5.440164 3.109081 5.175240 37 H 3.815784 4.593581 7.062506 3.849376 5.939833 38 H 5.207717 4.607310 6.397208 0.977224 2.435913 39 H 6.468764 4.493989 4.498098 2.323148 3.856219 40 H 6.945402 2.570617 2.609682 5.840742 5.227831 41 H 8.361667 5.195072 2.598865 4.754492 5.459026 42 H 5.884356 3.454348 6.117553 4.876089 2.131832 43 H 2.447157 6.825986 11.115247 6.182986 6.698985 44 H 8.012029 6.392183 7.126082 4.609344 3.130752 45 H 4.435444 8.705684 12.676965 7.056511 7.990509 46 H 4.905372 7.446643 10.151096 3.976567 6.013336 47 H 6.778474 10.863700 14.536136 8.520428 9.662846 48 H 7.116271 9.906160 12.413626 6.230928 8.125321 6 7 8 9 10 6 N 0.000000 7 N 5.075686 0.000000 8 N 6.953619 2.255204 0.000000 9 N 7.612420 10.665388 12.661077 0.000000 10 C 3.229663 2.977342 4.496769 10.381560 0.000000 11 C 2.496340 4.453172 5.940774 10.051461 1.561776 12 C 3.580276 2.427941 3.609419 10.427078 1.547254 13 C 4.670859 3.432077 4.407522 11.824245 1.534914 14 C 3.027304 5.384878 7.022965 10.105745 2.552757 15 C 1.298746 4.884031 6.495044 8.872251 2.557811 16 C 5.522619 4.322520 4.690501 12.926159 2.577762 17 C 5.497019 3.716564 4.724521 12.215687 2.548145 18 C 1.377289 5.977441 7.752527 6.865571 4.440726 19 C 6.852878 5.247547 5.242121 14.222573 3.867939 20 C 6.832669 4.746905 5.269798 13.569044 3.844240 21 C 6.051614 2.198801 1.324077 12.261651 3.601473 22 C 2.315092 6.466798 7.948569 7.774607 4.816714 23 C 7.395050 5.399577 5.490574 14.491991 4.332931 24 C 2.453758 6.687528 8.594147 5.395694 5.549243 25 C 6.386099 1.323819 1.353406 11.699072 4.125567 26 C 3.742972 7.872504 9.670971 4.833146 6.839934 27 C 2.831149 6.482649 8.566124 4.834481 5.607058 28 C 4.878001 8.727728 10.592074 3.510933 7.938507 29 C 4.216211 7.492474 9.589800 3.512020 6.899869 30 C 5.072540 8.562419 10.559510 2.592152 7.969799 31 C 6.467375 9.692312 11.693610 1.163300 9.287108 32 H 3.329794 4.968680 6.098707 10.940646 2.143512 33 H 2.959189 2.729561 4.164185 9.452300 2.160262 34 H 4.067004 3.303238 3.921141 11.115036 2.194414 35 H 2.799184 5.291525 7.169419 9.324094 2.830969 36 H 4.065000 5.514349 6.977858 11.071450 2.767716 37 H 3.260641 6.388179 7.982960 10.149636 3.501659 38 H 3.777729 1.919836 4.049508 9.705685 1.934355 39 H 5.269106 3.560251 4.955856 11.513066 2.709025 40 H 7.585106 6.083824 5.799730 15.062658 4.730681 41 H 7.573647 5.322086 5.854693 13.977074 4.713637 42 H 6.408357 3.227961 2.152316 12.876629 4.009906 43 H 3.358968 7.325016 8.690972 7.745702 5.835853 44 H 7.086073 2.103054 2.149750 11.850128 4.960041 45 H 4.105661 8.289998 9.934221 5.634303 7.133676 46 H 2.451519 5.733904 7.897869 5.653842 4.822858 47 H 5.844190 9.680089 11.469995 3.493160 8.918658 48 H 4.845673 7.624627 9.779534 3.495126 7.224790 11 12 13 14 15 11 C 0.000000 12 C 2.546096 0.000000 13 C 2.526207 2.530311 0.000000 14 C 1.531022 3.905281 3.069110 0.000000 15 C 1.505693 2.910228 3.875286 2.487310 0.000000 16 C 3.158919 3.104814 1.395786 3.816711 4.492203 17 C 3.571608 3.639946 1.397026 3.628830 4.919479 18 C 3.675321 4.452831 5.911439 4.279921 2.220544 19 C 4.439282 4.407725 2.451864 4.835184 5.830225 20 C 4.746162 4.806329 2.442595 4.681915 6.172762 21 C 4.906177 2.534564 3.623959 6.122303 5.439610 22 C 3.914164 4.588302 6.197850 4.755686 2.438754 23 C 5.072890 5.090406 2.798134 5.175950 6.531312 24 C 4.941045 5.572683 7.046944 5.334096 3.584116 25 C 5.642316 3.477790 4.238132 6.571493 6.144577 26 C 6.170464 6.716588 8.344575 6.604299 4.730265 27 C 5.222977 5.816200 7.057782 5.387094 4.122589 28 C 7.362667 7.842934 9.447671 7.681594 5.978145 29 C 6.585454 7.084206 8.327731 6.658947 5.508184 30 C 7.546444 8.008758 9.445800 7.710555 6.308779 31 C 8.921010 9.330231 10.744515 9.017202 7.719398 32 H 1.094312 2.815053 2.634406 2.150275 2.108089 33 H 2.795055 1.092979 3.466578 4.148303 2.576530 34 H 2.767676 1.089877 2.829345 4.236200 3.133421 35 H 2.166603 4.188005 3.539777 1.090963 2.746299 36 H 2.172147 4.239360 2.694981 1.093033 3.442471 37 H 2.164266 4.702739 4.011040 1.093156 2.718266 38 H 3.221262 2.407831 2.737553 3.785731 3.745330 39 H 3.761792 3.872191 2.130629 3.644702 4.946025 40 H 5.149153 5.092540 3.427663 5.610032 6.470406 41 H 5.630076 5.713410 3.427639 5.389708 7.030072 42 H 5.098155 2.874682 3.928161 6.399443 5.628306 43 H 4.948402 5.465908 7.199781 5.796152 3.498765 44 H 6.489241 4.460682 5.037859 7.286786 6.979156 45 H 6.356089 6.897899 8.614503 6.906239 4.860258 46 H 4.571279 5.210460 6.209547 4.633498 3.715360 47 H 8.301648 8.748255 10.432863 8.653864 6.874662 48 H 7.049154 7.511651 8.574733 6.992023 6.138989 16 17 18 19 20 16 C 0.000000 17 C 2.371681 0.000000 18 C 6.647175 6.820078 0.000000 19 C 1.385379 2.783589 8.006039 0.000000 20 C 2.759052 1.391721 8.155211 2.425415 0.000000 21 C 3.768223 4.300786 6.827830 4.529641 4.987893 22 C 6.665987 7.299196 1.373746 8.018654 8.565739 23 C 2.368774 2.386420 8.652264 1.387080 1.386320 24 C 7.920797 7.799187 1.470110 9.271444 9.167903 25 C 4.908797 4.345349 7.242350 5.583245 5.080424 26 C 9.136198 9.159615 2.510969 10.500963 10.524839 27 C 8.117621 7.577193 2.481823 9.418599 8.948699 28 C 10.331260 10.153294 3.780413 11.688390 11.531232 29 C 9.438595 8.745357 3.761904 10.722195 10.106058 30 C 10.472773 9.973615 4.273449 11.794873 11.347165 31 C 11.817719 11.190646 5.702280 13.125193 12.554195 32 H 2.739817 3.856489 4.308292 3.970835 4.824054 33 H 4.139476 4.493048 3.626583 5.471951 5.749821 34 H 2.893148 4.123844 4.795855 4.170240 5.118640 35 H 4.550667 3.838723 4.095702 5.567924 4.987256 36 H 3.349657 3.003182 5.346777 4.130192 3.842437 37 H 4.531315 4.631116 4.297140 5.492109 5.574364 38 H 4.025975 2.908132 4.925180 5.082319 4.228791 39 H 3.352288 1.084111 6.611101 3.867635 2.148616 40 H 2.153044 3.866934 8.657894 1.083402 3.411628 41 H 3.843085 2.165763 8.922890 3.401292 1.084112 42 H 3.693982 4.788970 7.107533 4.382118 5.354017 43 H 7.585117 8.338926 2.220077 8.927251 9.592349 44 H 5.797340 4.898542 7.942600 6.369000 5.541030 45 H 9.261896 9.553256 2.744564 10.629240 10.892801 46 H 7.352574 6.615366 2.669293 8.608757 7.975554 47 H 11.263894 11.184357 4.655994 12.629824 12.561029 48 H 9.775710 8.825326 4.629399 11.004454 10.152617 21 22 23 24 25 21 C 0.000000 22 C 6.886065 0.000000 23 C 5.065736 8.855776 0.000000 24 C 7.815426 2.538779 9.804950 0.000000 25 C 2.089590 7.663204 5.634197 7.927798 0.000000 26 C 8.877859 3.028728 11.109054 1.403476 9.063628 27 C 7.954393 3.775318 9.760901 1.402874 7.709715 28 C 9.909453 4.411821 12.212613 2.425759 9.880842 29 C 9.088290 4.957736 10.994723 2.426252 8.650209 30 C 10.009668 5.219122 12.166482 2.803543 9.697179 31 C 11.232891 6.624305 13.436146 4.232395 10.769538 32 H 4.946334 4.212710 4.843774 5.688611 6.036742 33 H 3.203662 3.826708 6.132756 4.651254 3.870224 34 H 2.648455 4.618412 5.109992 6.057215 4.137392 35 H 6.402205 4.867612 5.723631 4.899907 6.521423 36 H 6.144686 5.779944 4.312959 6.398242 6.579251 37 H 7.004658 4.631122 5.931087 5.359194 7.590067 38 H 3.673645 5.663579 5.131340 5.613464 3.137922 39 H 4.682399 7.281065 3.373336 7.420872 4.282254 40 H 5.043225 8.519907 2.162571 9.987257 6.333065 41 H 5.771069 9.437192 2.145286 9.839111 5.545622 42 H 1.081123 6.959865 5.154520 8.211166 3.149150 43 H 7.623509 1.080635 9.827818 2.948435 8.468995 44 H 3.135189 8.478578 6.228157 8.485872 1.081423 45 H 9.048394 2.733109 11.355247 2.164863 9.461395 46 H 7.332257 4.039427 8.853431 2.146924 6.979740 47 H 10.772815 5.072184 13.204272 3.408847 10.804777 48 H 9.399334 5.899148 11.145071 3.409560 8.732348 26 27 28 29 30 26 C 0.000000 27 C 2.414588 0.000000 28 C 1.385117 2.789086 0.000000 29 C 2.789669 1.385991 2.427274 0.000000 30 C 2.412523 2.412104 1.403013 1.402000 0.000000 31 C 3.718452 3.719047 2.452923 2.453156 1.428853 32 H 6.807811 6.143386 8.076353 7.522627 8.394420 33 H 5.742123 4.948661 6.841664 6.188513 7.039026 34 H 7.093834 6.505609 8.310953 7.813441 8.634228 35 H 6.230764 4.699009 7.173516 5.885180 7.030319 36 H 7.686306 6.374796 8.747764 7.615348 8.722028 37 H 6.508223 5.565341 7.609285 6.816352 7.748814 38 H 6.944903 5.257989 7.797911 6.334712 7.536974 39 H 8.810710 7.019571 9.696495 8.095225 9.383106 40 H 11.158047 10.242895 12.394447 11.573964 12.590718 41 H 11.220952 9.489642 12.154388 10.568877 11.862689 42 H 9.205414 8.511792 10.317631 9.701900 10.548707 43 H 2.922618 4.320531 4.257784 5.321236 5.299970 44 H 9.620480 8.116354 10.324966 8.933682 10.014107 45 H 1.084923 3.404362 2.130854 3.874480 3.389085 46 H 3.393339 1.084199 3.873214 2.147558 3.398421 47 H 2.147062 3.873805 1.084730 3.409870 2.159269 48 H 3.874493 2.148436 3.409975 1.084832 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794902 0.000000 33 H 8.356040 3.251549 0.000000 34 H 9.994724 2.606115 1.779142 0.000000 35 H 8.272726 3.059444 4.262568 4.747052 0.000000 36 H 10.002073 2.497325 4.715510 4.526728 1.776236 37 H 9.058996 2.475398 4.853367 4.877850 1.774267 38 H 8.703699 4.033827 2.594581 3.459115 3.488192 39 H 10.531402 4.315367 4.530217 4.582525 3.534878 40 H 13.947822 4.496209 6.149537 4.651192 6.438404 41 H 13.006622 5.803337 6.603137 6.118516 5.547701 42 H 11.818342 4.908898 3.588685 2.549086 6.836683 43 H 6.634503 5.145563 4.666372 5.399849 5.924247 44 H 10.988493 6.968446 4.764006 5.189494 7.116565 45 H 4.581788 6.838453 5.942334 7.113670 6.692765 46 H 4.597785 5.577642 4.462057 5.997948 3.846690 47 H 2.675428 8.953308 7.729070 9.150868 8.191225 48 H 2.675860 8.052545 6.680121 8.336151 6.104565 36 37 38 39 40 36 H 0.000000 37 H 1.772465 0.000000 38 H 3.991649 4.819773 0.000000 39 H 3.162113 4.702764 2.421523 0.000000 40 H 4.932903 6.136831 6.060222 4.950943 0.000000 41 H 4.513358 6.280946 4.777683 2.499299 4.300159 42 H 6.407526 7.180460 4.504267 5.347451 4.676808 43 H 6.815324 5.591987 6.657772 8.341984 9.360677 44 H 7.264885 8.336345 3.662850 4.669771 7.153908 45 H 7.993198 6.715283 7.470474 9.316247 11.197441 46 H 5.548557 4.959817 4.347606 6.001300 9.485588 47 H 9.731465 8.520070 8.828138 10.754153 13.297971 48 H 7.864250 7.233334 6.421912 8.069176 11.914134 41 42 43 44 45 41 H 0.000000 42 H 6.226885 0.000000 43 H 10.482926 7.625631 0.000000 44 H 5.817746 4.166133 9.286090 0.000000 45 H 11.660448 9.253583 2.262801 10.101407 0.000000 46 H 8.470099 7.954077 4.791319 7.361406 4.297276 47 H 13.205830 11.133769 4.707348 11.256113 2.453532 48 H 10.511082 10.102549 6.342529 8.895540 4.959278 46 47 48 46 H 0.000000 47 H 4.957940 0.000000 48 H 2.480331 4.305581 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738175 0.0625478 0.0595467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.4683787578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.001064 0.000072 -0.001179 Rot= 1.000000 -0.000091 -0.000009 -0.000046 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1316. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1451 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2504 1008. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20773869 A.U. after 9 cycles NFock= 9 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 0.000015464 -0.000007335 -0.000067137 2 9 -0.000008200 -0.000009340 0.000015400 3 9 0.000048173 0.000023503 0.000018026 4 8 0.000038294 0.000074364 -0.000002617 5 7 -0.000022442 -0.000058935 0.000139041 6 7 -0.000071489 -0.000081395 0.000054009 7 7 -0.000303563 0.000075485 -0.000082955 8 7 0.000301765 -0.000213713 -0.000071443 9 7 -0.000009279 -0.000003695 -0.000009499 10 6 -0.000010114 0.000084706 -0.000005057 11 6 0.000003980 -0.000113564 0.000033895 12 6 0.000076719 0.000039454 0.000113068 13 6 -0.000041123 0.000010212 -0.000012922 14 6 -0.000011668 -0.000109869 -0.000072491 15 6 -0.000087409 0.000100835 0.000038358 16 6 -0.000068697 -0.000025301 0.000018408 17 6 -0.000050075 0.000039944 -0.000046860 18 6 -0.000011476 -0.000007440 0.000093192 19 6 0.000084910 0.000015481 0.000077213 20 6 0.000009584 -0.000003920 0.000009655 21 6 -0.000142731 -0.000231503 0.000301435 22 6 0.000084457 0.000022704 -0.000004841 23 6 -0.000063459 -0.000023812 -0.000077626 24 6 0.000064004 -0.000043417 0.000078568 25 6 0.000130247 0.000378599 -0.000307962 26 6 0.000071555 0.000019406 0.000028688 27 6 0.000049859 0.000069861 -0.000216105 28 6 -0.000051369 -0.000055929 0.000118159 29 6 -0.000067724 -0.000011717 -0.000002782 30 6 0.000001792 0.000024844 -0.000096225 31 6 -0.000037273 -0.000002234 0.000038689 32 1 0.000036283 0.000002510 -0.000011091 33 1 -0.000003290 0.000016950 0.000024912 34 1 -0.000009094 -0.000002065 -0.000037304 35 1 -0.000000671 -0.000000518 0.000006434 36 1 0.000042595 -0.000018098 0.000000738 37 1 -0.000010660 0.000008320 -0.000018462 38 1 -0.000024842 0.000030188 -0.000065537 39 1 0.000001474 0.000020331 0.000014756 40 1 -0.000016160 -0.000008027 0.000006985 41 1 -0.000013001 0.000004173 -0.000020968 42 1 -0.000007019 -0.000044693 0.000019902 43 1 0.000042852 -0.000016799 0.000006738 44 1 0.000010430 0.000015225 -0.000042715 45 1 0.000003831 0.000004357 0.000015717 46 1 0.000036072 0.000009449 0.000008295 47 1 0.000004759 -0.000010237 0.000028815 48 1 -0.000016275 0.000012657 -0.000036498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378599 RMS 0.000082839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370710 RMS 0.000061348 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.30D-06 DEPred=-1.06D-05 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 6.0189D-01 1.2380D-01 Trust test= 7.82D-01 RLast= 4.13D-02 DXMaxT set to 3.58D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00329 0.00371 0.00647 0.00698 0.00785 Eigenvalues --- 0.00975 0.01144 0.01273 0.01480 0.01664 Eigenvalues --- 0.01693 0.01693 0.01704 0.01780 0.01784 Eigenvalues --- 0.01967 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02173 0.02182 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02347 0.02473 0.02507 Eigenvalues --- 0.02555 0.02671 0.02941 0.03846 0.04775 Eigenvalues --- 0.04912 0.05159 0.05516 0.05596 0.05668 Eigenvalues --- 0.05824 0.06611 0.07545 0.09271 0.12794 Eigenvalues --- 0.14302 0.15949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16044 0.16172 0.16847 Eigenvalues --- 0.17194 0.18839 0.18968 0.21859 0.22260 Eigenvalues --- 0.22521 0.22896 0.23299 0.23579 0.23733 Eigenvalues --- 0.24152 0.24521 0.24666 0.24870 0.24978 Eigenvalues --- 0.24998 0.25000 0.25000 0.25105 0.25432 Eigenvalues --- 0.26033 0.27427 0.29005 0.29137 0.29261 Eigenvalues --- 0.30490 0.31663 0.32999 0.33194 0.34412 Eigenvalues --- 0.34443 0.34493 0.34528 0.34781 0.34949 Eigenvalues --- 0.35308 0.35396 0.35403 0.35475 0.35486 Eigenvalues --- 0.35519 0.35604 0.35764 0.35827 0.35917 Eigenvalues --- 0.36163 0.39550 0.41007 0.41569 0.42284 Eigenvalues --- 0.42808 0.42932 0.44362 0.45234 0.45984 Eigenvalues --- 0.46417 0.46613 0.47263 0.47367 0.47527 Eigenvalues --- 0.47806 0.48011 0.48361 0.49264 0.51883 Eigenvalues --- 0.52859 0.53007 0.55248 0.56470 0.60281 Eigenvalues --- 0.62172 0.64759 1.25734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.78765230D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05630 0.20160 -0.01045 -0.14873 -0.04002 RFO-DIIS coefs: -0.05869 Iteration 1 RMS(Cart)= 0.00574203 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00001090 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 3.30773 0.00000 -0.00053 0.00029 -0.00024 3.30749 R2 3.23592 0.00005 -0.00030 0.00043 0.00013 3.23604 R3 2.55579 0.00001 -0.00033 0.00030 -0.00003 2.55576 R4 2.53376 -0.00005 0.00045 -0.00045 0.00001 2.53377 R5 2.65605 0.00010 0.00026 -0.00005 0.00021 2.65626 R6 1.84668 0.00004 0.00004 0.00003 0.00007 1.84676 R7 2.55347 0.00029 -0.00024 0.00055 0.00031 2.55378 R8 2.73929 -0.00003 0.00026 -0.00019 0.00007 2.73936 R9 2.53658 -0.00010 -0.00016 -0.00002 -0.00017 2.53640 R10 2.45427 -0.00003 0.00032 -0.00033 -0.00001 2.45427 R11 2.60270 0.00010 -0.00011 0.00011 0.00000 2.60270 R12 2.50166 -0.00009 0.00003 -0.00010 -0.00007 2.50159 R13 2.50214 0.00015 0.00013 0.00002 0.00015 2.50229 R14 2.55757 0.00008 -0.00002 -0.00000 -0.00002 2.55755 R15 2.19832 -0.00001 0.00004 -0.00008 -0.00004 2.19828 R16 2.95133 0.00023 -0.00085 0.00115 0.00031 2.95164 R17 2.92389 0.00001 -0.00025 0.00018 -0.00007 2.92382 R18 2.90057 0.00011 -0.00011 0.00012 0.00001 2.90058 R19 2.89321 0.00014 -0.00012 0.00029 0.00017 2.89338 R20 2.84535 0.00007 -0.00007 0.00019 0.00012 2.84547 R21 2.06795 -0.00003 0.00004 -0.00001 0.00003 2.06798 R22 2.06543 0.00000 0.00003 -0.00001 0.00002 2.06545 R23 2.05957 -0.00003 -0.00000 0.00004 0.00004 2.05961 R24 2.63765 0.00006 0.00014 -0.00007 0.00008 2.63773 R25 2.64000 0.00006 -0.00014 0.00007 -0.00007 2.63992 R26 2.06162 -0.00001 0.00006 -0.00011 -0.00005 2.06157 R27 2.06553 -0.00004 -0.00000 -0.00001 -0.00001 2.06552 R28 2.06577 -0.00001 0.00002 -0.00002 0.00000 2.06577 R29 2.61799 -0.00005 0.00012 -0.00016 -0.00004 2.61795 R30 2.62997 0.00000 0.00013 -0.00006 0.00007 2.63004 R31 2.04867 -0.00000 -0.00001 0.00002 0.00001 2.04868 R32 2.59600 -0.00006 0.00014 -0.00017 -0.00002 2.59598 R33 2.77810 0.00006 -0.00010 0.00017 0.00007 2.77817 R34 2.62120 0.00007 -0.00016 0.00020 0.00005 2.62125 R35 2.04733 0.00002 -0.00003 0.00003 0.00001 2.04734 R36 2.61976 0.00000 -0.00012 0.00006 -0.00006 2.61970 R37 2.04867 0.00002 -0.00006 0.00006 0.00000 2.04868 R38 2.04303 0.00003 -0.00006 0.00014 0.00008 2.04311 R39 2.04210 0.00003 -0.00004 0.00007 0.00002 2.04213 R40 2.65218 0.00003 0.00009 -0.00011 -0.00002 2.65216 R41 2.65105 0.00019 -0.00023 0.00031 0.00007 2.65112 R42 2.04359 0.00004 -0.00006 0.00014 0.00008 2.04368 R43 2.61749 -0.00010 0.00010 -0.00020 -0.00010 2.61739 R44 2.05021 0.00001 -0.00006 0.00012 0.00006 2.05027 R45 2.61914 -0.00009 0.00015 -0.00018 -0.00003 2.61911 R46 2.04884 -0.00004 0.00004 -0.00005 -0.00002 2.04882 R47 2.65131 0.00013 -0.00011 0.00017 0.00007 2.65138 R48 2.04984 0.00002 -0.00005 0.00008 0.00003 2.04988 R49 2.64940 0.00003 -0.00002 -0.00001 -0.00003 2.64937 R50 2.05004 0.00004 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Maximum Force 0.000371 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.023539 0.000006 NO RMS Displacement 0.005742 0.000004 NO Predicted change in Energy=-2.381124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749989 -1.714233 2.573938 2 9 0 -3.567402 -1.120110 1.743849 3 9 0 -7.011940 -1.114895 -1.422984 4 8 0 -0.871317 0.269627 -1.266127 5 7 0 -2.118255 2.044136 0.707771 6 7 0 1.547322 -1.022438 0.239047 7 7 0 -1.805462 2.737119 -0.409468 8 7 0 -3.474855 3.763353 0.705292 9 7 0 8.644116 0.967286 -1.664786 10 6 0 -1.558598 -0.216637 -0.140516 11 6 0 -0.888711 -1.567606 0.266650 12 6 0 -1.429568 0.805765 1.013575 13 6 0 -3.036800 -0.462514 -0.472838 14 6 0 -0.807476 -2.527958 -0.923068 15 6 0 0.476094 -1.386885 0.876530 16 6 0 -3.967976 -0.898289 0.471271 17 6 0 -3.518456 -0.260936 -1.768580 18 6 0 2.649728 -0.972352 1.063134 19 6 0 -5.304258 -1.124548 0.184262 20 6 0 -4.851139 -0.474602 -2.108121 21 6 0 -3.115176 2.667260 1.355371 22 6 0 2.402930 -1.315861 2.370128 23 6 0 -5.723203 -0.903281 -1.119420 24 6 0 3.944423 -0.565972 0.497491 25 6 0 -2.649103 3.756366 -0.366981 26 6 0 5.127657 -0.612423 1.250824 27 6 0 4.007721 -0.117766 -0.830390 28 6 0 6.336501 -0.218866 0.701087 29 6 0 5.211705 0.277451 -1.391777 30 6 0 6.385925 0.230224 -0.627227 31 6 0 7.630802 0.636430 -1.199015 32 1 0 -1.531454 -2.009565 1.034181 33 1 0 -0.370259 1.028323 1.165074 34 1 0 -1.849814 0.415769 1.940493 35 1 0 -0.152530 -2.120523 -1.694552 36 1 0 -1.798685 -2.693574 -1.352931 37 1 0 -0.407774 -3.492324 -0.598678 38 1 0 -1.061222 1.226165 -1.329457 39 1 0 -2.813730 0.065914 -2.524778 40 1 0 -5.989574 -1.461064 0.952941 41 1 0 -5.211673 -0.314704 -3.117949 42 1 0 -3.534029 2.298362 2.281328 43 1 0 3.085944 -1.350604 3.206839 44 1 0 -2.659492 4.516597 -1.136079 45 1 0 5.111522 -0.965926 2.276448 46 1 0 3.094757 -0.083081 -1.414140 47 1 0 7.245126 -0.259908 1.292183 48 1 0 5.249266 0.624114 -2.419068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436428 0.000000 3 F 8.751122 4.679071 0.000000 4 O 4.616323 4.273196 6.296726 0.000000 5 N 5.082788 3.631244 6.202238 2.932577 0.000000 6 N 2.562428 5.332388 8.719625 3.128066 4.802086 7 N 5.936798 4.755989 6.555353 2.773988 1.351403 8 N 7.165548 4.993533 6.390449 4.782365 2.189994 9 N 9.352784 12.849015 15.795760 9.549299 11.073267 10 C 3.865311 2.898688 5.673671 1.405634 2.478689 11 C 2.833799 3.091562 6.368182 2.392725 3.840709 12 C 3.679075 2.968607 6.386598 2.407516 1.449609 13 C 5.018906 2.372272 4.138855 2.419640 2.919051 14 C 3.913681 4.087992 6.382950 2.819264 5.028104 15 C 1.750249 4.144065 7.837883 3.024984 4.304768 16 C 5.229356 1.352449 3.591774 3.737898 3.483571 17 C 6.260124 3.616315 3.612910 2.746142 3.661452 18 C 2.538095 6.256030 9.977422 4.400651 5.653242 19 C 6.535456 2.334310 2.345104 4.868092 4.523852 20 C 7.404795 4.111245 2.355515 4.135433 4.662826 21 C 5.968407 3.834005 6.099896 4.201880 1.342208 22 C 1.712440 6.006280 10.152235 5.143619 5.873169 23 C 7.496716 3.590656 1.340811 4.993800 5.002154 24 C 3.979265 7.634657 11.136941 5.196146 6.604010 25 C 7.080275 5.392485 6.624099 4.015761 2.090126 26 C 4.704104 8.723811 12.440722 6.565116 7.736631 27 C 4.975036 8.063119 11.080541 4.913752 6.675878 28 C 6.078883 9.999345 13.546049 7.487403 8.752378 29 C 6.292902 9.426455 12.302728 6.084325 7.826723 30 C 6.766990 10.320568 13.488713 7.285418 8.797362 31 C 8.191848 11.710920 14.748803 8.510292 10.033024 32 H 2.768223 2.332347 6.072382 3.304832 4.108938 33 H 3.280467 3.895186 7.443344 2.595654 2.072798 34 H 3.420107 2.312510 6.348501 3.355775 2.059913 35 H 4.381737 4.948210 6.938051 2.532394 5.194190 36 H 4.782798 3.897974 5.447492 3.106140 5.176342 37 H 3.816742 4.593265 7.067295 3.848719 5.940113 38 H 5.211805 4.607727 6.395338 0.977261 2.436533 39 H 6.470388 4.493979 4.498136 2.323503 3.853105 40 H 6.936384 2.570739 2.609614 5.840899 5.228158 41 H 8.360482 5.195131 2.598879 4.754931 5.456143 42 H 5.877019 3.460629 6.121121 4.877524 2.131930 43 H 2.447340 6.816192 11.111169 6.188092 6.697259 44 H 8.013241 6.394588 7.123190 4.609906 3.131419 45 H 4.435249 8.696617 12.676211 7.061925 7.986920 46 H 4.905442 7.445313 10.159235 3.984477 6.016897 47 H 6.778257 10.856091 14.538469 8.526548 9.660386 48 H 7.116282 9.904839 12.423909 6.238307 8.128588 6 7 8 9 10 6 N 0.000000 7 N 5.078976 0.000000 8 N 6.952944 2.254488 0.000000 9 N 7.612363 10.672478 12.661149 0.000000 10 C 3.231117 2.976231 4.497527 10.383661 0.000000 11 C 2.496443 4.452890 5.941352 10.051413 1.561938 12 C 3.578280 2.428266 3.609094 10.424913 1.547217 13 C 4.672737 3.428975 4.408836 11.828308 1.534919 14 C 3.026909 5.383383 7.024746 10.104428 2.553190 15 C 1.298743 4.885356 6.493402 8.872259 2.558092 16 C 5.521580 4.320691 4.693489 12.927025 2.577603 17 C 5.502050 3.710778 4.724070 12.224870 2.548254 18 C 1.377290 5.981425 7.750191 6.865597 4.441833 19 C 6.852560 5.244670 5.244975 14.225044 3.867785 20 C 6.837369 4.740963 5.269697 13.579303 3.844326 21 C 6.049705 2.198838 1.324156 12.259372 3.602426 22 C 2.315096 6.470190 7.944711 7.774683 4.817191 23 C 7.397308 5.394928 5.492004 14.498838 4.332860 24 C 2.453824 6.692844 8.592550 5.395686 5.550885 25 C 6.388601 1.323783 1.353397 11.704702 4.126166 26 C 3.743075 7.876810 9.666862 4.833399 6.840941 27 C 2.831200 6.490042 8.567983 4.834222 5.609778 28 C 4.878058 8.732854 10.588711 3.511324 7.939829 29 C 4.216279 7.500369 9.591951 3.511673 6.902665 30 C 5.072640 8.569175 10.559052 2.592144 7.971952 31 C 6.467503 9.699451 11.693572 1.163277 9.289413 32 H 3.329492 4.968925 6.100127 10.940214 2.143652 33 H 2.956393 2.731112 4.162968 9.448321 2.160240 34 H 4.062497 3.303476 3.920816 11.109670 2.194389 35 H 2.798945 5.289642 7.170570 9.322897 2.831402 36 H 4.064831 5.512042 6.981241 11.070286 2.768179 37 H 3.259528 6.387120 7.984495 10.146990 3.502061 38 H 3.784299 1.919181 4.050079 9.714579 1.934590 39 H 5.276553 3.553376 4.953936 11.525376 2.709225 40 H 7.583325 6.081751 5.803418 15.063009 4.730517 41 H 7.579862 5.315240 5.853568 13.990641 4.713776 42 H 6.404588 3.228131 2.152577 12.870539 4.011593 43 H 3.358993 7.328915 8.686447 7.745877 5.836303 44 H 7.090075 2.103300 2.150079 11.859539 4.960506 45 H 4.105815 8.292849 9.927762 5.634701 7.133978 46 H 2.451525 5.742390 7.902331 5.653448 4.826351 47 H 5.844273 9.684572 11.465123 3.493829 8.919644 48 H 4.845730 7.633640 9.784003 3.494526 7.228116 11 12 13 14 15 11 C 0.000000 12 C 2.546236 0.000000 13 C 2.526333 2.530050 0.000000 14 C 1.531112 3.905291 3.072239 0.000000 15 C 1.505758 2.908272 3.875007 2.487600 0.000000 16 C 3.157804 3.105062 1.395826 3.819524 4.489178 17 C 3.572829 3.638913 1.396987 3.633689 4.921463 18 C 3.675496 4.450260 5.912339 4.279856 2.220663 19 C 4.438485 4.407618 2.451823 4.839090 5.827567 20 C 4.747107 4.805359 2.442564 4.687412 6.174124 21 C 4.906787 2.534416 3.625462 6.124301 5.437150 22 C 3.914447 4.585801 6.196880 4.756157 2.438970 23 C 5.072951 5.089775 2.798054 5.180976 6.530619 24 C 4.941229 5.570259 7.049094 5.333659 3.584254 25 C 5.643151 3.478398 4.237979 6.572181 6.145422 26 C 6.170710 6.713028 8.345768 6.604611 4.730425 27 C 5.223082 5.815259 7.062009 5.385512 4.122697 28 C 7.362848 7.839602 9.449669 7.681549 5.978246 29 C 6.585567 7.083174 8.332457 6.657368 5.508289 30 C 7.546625 8.006586 9.449417 7.709741 6.308917 31 C 8.921213 9.328158 10.748616 9.016320 7.719555 32 H 1.094327 2.817249 2.632592 2.150280 2.107804 33 H 2.795498 1.092987 3.466381 4.147124 2.575423 34 H 2.767535 1.089899 2.829220 4.236978 3.129126 35 H 2.166562 4.186638 3.544093 1.090937 2.746608 36 H 2.172303 4.240516 2.699096 1.093026 3.442754 37 H 2.164401 4.702871 4.013398 1.093156 2.718518 38 H 3.222184 2.408778 2.736483 3.784571 3.749366 39 H 3.763795 3.870817 2.130599 3.649480 4.949996 40 H 5.147926 5.092724 3.427655 5.613538 6.466545 41 H 5.631453 5.712202 3.427613 5.395641 7.032505 42 H 5.099250 2.874682 3.931298 6.402782 5.624553 43 H 4.948705 5.463532 7.198383 5.796638 3.498995 44 H 6.490057 4.461390 5.037241 7.287050 6.980945 45 H 6.356422 6.893446 8.614357 6.907342 4.860469 46 H 4.571311 5.210889 6.214983 4.630982 3.715436 47 H 8.301874 8.744347 10.434288 8.654236 6.874783 48 H 7.049218 7.511515 8.580645 6.989828 6.139076 16 17 18 19 20 16 C 0.000000 17 C 2.371755 0.000000 18 C 6.644531 6.824310 0.000000 19 C 1.385358 2.783614 8.003842 0.000000 20 C 2.759121 1.391756 8.158898 2.425441 0.000000 21 C 3.771212 4.300701 6.823950 4.532260 4.988050 22 C 6.660966 7.300998 1.373733 8.013449 8.566443 23 C 2.368786 2.386405 8.652993 1.387105 1.386287 24 C 7.919418 7.805299 1.470147 9.270827 9.173847 25 C 4.909981 4.342691 7.244558 5.583640 5.077561 26 C 9.133453 9.164912 2.510958 10.498795 10.529856 27 C 8.118823 7.585779 2.481914 9.421045 8.957641 28 C 10.329409 10.159784 3.780359 11.687372 11.537779 29 C 9.440332 8.754859 3.761957 10.725437 10.116302 30 C 10.472990 9.982018 4.273485 11.796369 11.356119 31 C 11.818497 11.199804 5.702332 13.127462 12.564223 32 H 2.736501 3.855042 4.308009 3.967325 4.821875 33 H 4.139658 4.492177 3.624005 5.471855 5.748989 34 H 2.893436 4.123047 4.789835 4.170145 5.117811 35 H 4.554369 3.846167 4.095824 5.573348 4.995700 36 H 3.355083 3.008007 5.346808 4.136889 3.848587 37 H 4.533083 4.635394 4.296534 5.494990 5.579296 38 H 4.025561 2.905562 4.932456 5.081392 4.226392 39 H 3.352354 1.084114 6.618193 3.867664 2.148673 40 H 2.153039 3.866963 8.653815 1.083406 3.411633 41 H 3.843156 2.165796 8.928358 3.401325 1.084114 42 H 3.699081 4.790825 7.100734 4.387221 5.356433 43 H 7.579295 8.340279 2.220097 8.920906 9.592364 44 H 5.797991 4.895171 7.946881 6.368721 5.537170 45 H 9.257457 9.556975 2.744558 10.625012 10.895891 46 H 7.355375 6.625092 2.669408 8.612955 7.985747 47 H 11.261221 11.190307 4.655934 12.627832 12.566932 48 H 9.779025 8.836254 4.629474 11.009633 10.164745 21 22 23 24 25 21 C 0.000000 22 C 6.880732 0.000000 23 C 5.067066 8.853316 0.000000 24 C 7.812022 2.538761 9.807710 0.000000 25 C 2.090424 7.664352 5.632812 7.931236 0.000000 26 C 8.871953 3.028499 11.110528 1.403464 9.065407 27 C 7.954218 3.775461 9.766856 1.402913 7.716019 28 C 9.904142 4.411585 12.215529 2.425690 9.883538 29 C 9.088177 4.957801 11.001842 2.426252 8.657099 30 C 10.007036 5.219078 12.172020 2.803543 9.702223 31 C 11.230547 6.624263 13.442712 4.232409 10.775097 32 H 4.948134 4.212524 4.840726 5.688342 6.038076 33 H 3.202639 3.825954 6.132212 4.648002 3.870729 34 H 2.648155 4.611828 5.109413 6.051385 4.137982 35 H 6.403293 4.868211 5.731043 4.899663 6.521744 36 H 6.148707 5.780384 4.319898 6.397972 6.580049 37 H 7.006341 4.631508 5.935327 5.357868 7.590833 38 H 3.674749 5.670024 5.129592 5.621920 3.138414 39 H 4.681178 7.285804 3.373337 7.430076 4.278157 40 H 5.046500 8.512556 2.162581 9.984634 6.334233 41 H 5.770442 9.439463 2.145274 9.847265 5.541498 42 H 1.081166 6.951113 5.158303 8.204495 3.149986 43 H 7.617418 1.080648 9.824342 2.948423 8.470189 44 H 3.136083 8.481696 6.225888 8.491923 1.081467 45 H 9.040298 2.732709 11.354607 2.164895 9.461240 46 H 7.334701 4.039685 8.860926 2.146963 6.987834 47 H 10.766066 5.071871 13.206337 3.408790 10.806436 48 H 9.401315 5.899282 11.154241 3.409580 8.741069 26 27 28 29 30 26 C 0.000000 27 C 2.414621 0.000000 28 C 1.385064 2.789061 0.000000 29 C 2.789674 1.385976 2.427257 0.000000 30 C 2.412544 2.412100 1.403048 1.401984 0.000000 31 C 3.718478 3.719060 2.452984 2.453171 1.428867 32 H 6.807548 6.143126 8.076031 7.522361 8.394155 33 H 5.738160 4.945918 6.837499 6.185436 7.035291 34 H 7.086461 6.501782 8.303894 7.809495 8.628732 35 H 6.231370 4.697393 7.173765 5.883619 7.029693 36 H 7.686674 6.373554 8.747824 7.614071 8.721416 37 H 6.508110 5.562188 7.608559 6.813132 7.746776 38 H 6.952732 5.267770 7.806250 6.344570 7.546193 39 H 8.819350 7.031137 9.706392 8.107777 9.394751 40 H 11.153553 10.243565 12.391070 11.575353 12.590090 41 H 11.228382 9.500996 12.163657 10.581925 11.874549 42 H 9.195619 8.508728 10.308296 9.698641 10.542408 43 H 2.922242 4.320738 4.257434 5.321343 5.299902 44 H 9.625167 8.125423 10.330909 8.943796 10.022549 45 H 1.084956 3.404437 2.130830 3.874519 3.389131 46 H 3.393364 1.084191 3.873181 2.147546 3.398408 47 H 2.147010 3.873798 1.084748 3.409867 2.159304 48 H 3.874522 2.148422 3.409995 1.084856 2.158202 31 32 33 34 35 31 C 0.000000 32 H 9.794661 0.000000 33 H 8.352213 3.254885 0.000000 34 H 9.989358 2.608639 1.779208 0.000000 35 H 8.272037 3.059367 4.259119 4.746272 0.000000 36 H 10.001392 2.497516 4.715217 4.529599 1.776209 37 H 9.056805 2.475371 4.852678 4.878530 1.774240 38 H 8.712984 4.034582 2.596007 3.459941 3.487024 39 H 10.543784 4.314862 4.528994 4.581504 3.542848 40 H 13.947939 4.492469 6.149695 4.651383 6.443228 41 H 13.019835 5.801443 6.602067 6.117476 5.557155 42 H 11.812207 4.911611 3.587264 2.548903 6.838764 43 H 6.634424 5.145390 4.666201 5.393089 5.924872 44 H 10.997718 6.969454 4.764866 5.190151 7.116749 45 H 4.581829 6.838241 5.938190 7.105078 6.694189 46 H 4.597790 5.577405 4.460257 5.995932 3.843783 47 H 2.675487 8.953002 7.724622 9.143018 8.191934 48 H 2.675891 8.052289 6.677463 8.333434 6.102242 36 37 38 39 40 36 H 0.000000 37 H 1.772437 0.000000 38 H 3.988578 4.819250 0.000000 39 H 3.165172 4.707392 2.417903 0.000000 40 H 4.939603 6.139220 6.059635 4.950977 0.000000 41 H 4.519158 6.286607 4.774853 2.499370 4.300164 42 H 6.413945 7.183311 4.505790 5.348019 4.682691 43 H 6.815766 5.592405 6.664585 8.346502 9.351859 44 H 7.264612 8.336777 3.663169 4.664853 7.154431 45 H 7.994255 6.716522 7.477338 9.323416 11.190672 46 H 5.546548 4.955365 4.358149 6.013812 9.488254 47 H 9.731901 8.520021 8.836110 10.763640 13.293425 48 H 7.862399 7.229176 6.432105 8.082986 11.917631 41 42 43 44 45 41 H 0.000000 42 H 6.228546 0.000000 43 H 10.484582 7.615482 0.000000 44 H 5.812307 4.167019 9.289511 0.000000 45 H 11.665845 9.241274 2.261983 10.104061 0.000000 46 H 8.482534 7.954153 4.791673 7.371956 4.297347 47 H 13.214541 11.122650 4.706838 11.261124 2.453469 48 H 10.526208 10.101638 6.342736 8.907633 4.959342 46 47 48 46 H 0.000000 47 H 4.957925 0.000000 48 H 2.480305 4.305617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741191 0.0625316 0.0595205 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.4113623449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000288 -0.000440 0.000721 Rot= 1.000000 0.000032 -0.000016 0.000019 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1637 1440. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3505 3076. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20774119 A.U. after 8 cycles NFock= 8 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 0.000012918 0.000011952 0.000033935 2 9 -0.000029317 0.000003811 0.000026166 3 9 0.000051299 0.000008829 0.000010248 4 8 0.000058929 -0.000044908 0.000030154 5 7 -0.000091361 -0.000080184 -0.000145771 6 7 -0.000067890 0.000029463 -0.000004252 7 7 0.000057851 0.000057262 0.000019447 8 7 0.000014894 -0.000027192 0.000049705 9 7 0.000049816 0.000020533 0.000004789 10 6 -0.000004836 0.000099025 -0.000056011 11 6 0.000017680 -0.000104804 0.000054063 12 6 0.000049133 0.000040275 0.000060153 13 6 -0.000011133 -0.000034684 0.000008369 14 6 -0.000003339 -0.000035678 -0.000044884 15 6 -0.000016620 -0.000020520 -0.000027718 16 6 -0.000073131 -0.000008043 -0.000026583 17 6 -0.000056198 0.000010480 -0.000054018 18 6 0.000016363 -0.000031824 0.000053604 19 6 0.000083128 -0.000000405 0.000077522 20 6 0.000037720 0.000015606 -0.000000007 21 6 -0.000003534 0.000083585 0.000141968 22 6 0.000017170 -0.000002403 -0.000032525 23 6 -0.000084376 -0.000002279 -0.000047750 24 6 0.000023742 -0.000015718 0.000055989 25 6 -0.000012678 -0.000040745 -0.000035169 26 6 0.000044985 -0.000003388 0.000057219 27 6 0.000046286 0.000050567 -0.000167096 28 6 0.000004528 -0.000034561 0.000091981 29 6 -0.000060176 0.000004001 -0.000043368 30 6 0.000024639 0.000023511 -0.000026377 31 6 -0.000122788 -0.000039672 -0.000005596 32 1 0.000052081 0.000035375 -0.000035492 33 1 -0.000008138 0.000013994 0.000026104 34 1 -0.000010001 0.000007561 -0.000035154 35 1 0.000001233 -0.000004724 -0.000010079 36 1 0.000018499 0.000004861 0.000005594 37 1 -0.000016666 0.000014791 -0.000001823 38 1 -0.000027477 0.000021885 0.000011179 39 1 -0.000007120 0.000002896 0.000004973 40 1 -0.000016273 -0.000006527 0.000005806 41 1 -0.000013542 0.000003634 -0.000018430 42 1 0.000002033 -0.000015576 -0.000013367 43 1 0.000019646 -0.000014109 0.000004480 44 1 0.000007906 -0.000014124 -0.000000333 45 1 0.000007332 0.000012078 -0.000006940 46 1 0.000034759 0.000006974 0.000007483 47 1 -0.000003236 -0.000008795 0.000019778 48 1 -0.000014737 0.000007915 -0.000021965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167096 RMS 0.000043361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149772 RMS 0.000027746 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= -2.50D-06 DEPred=-2.38D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 6.0189D-01 5.5305D-02 Trust test= 1.05D+00 RLast= 1.84D-02 DXMaxT set to 3.58D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00331 0.00383 0.00432 0.00685 0.00741 Eigenvalues --- 0.00963 0.01140 0.01270 0.01485 0.01642 Eigenvalues --- 0.01688 0.01694 0.01706 0.01784 0.01864 Eigenvalues --- 0.01978 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02156 0.02171 0.02171 0.02173 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02235 0.02261 Eigenvalues --- 0.02262 0.02273 0.02382 0.02496 0.02512 Eigenvalues --- 0.02556 0.02895 0.03143 0.03841 0.04814 Eigenvalues --- 0.04909 0.05177 0.05508 0.05602 0.05681 Eigenvalues --- 0.05821 0.06649 0.07557 0.09336 0.12805 Eigenvalues --- 0.14618 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16018 0.16071 0.16202 0.16871 Eigenvalues --- 0.17192 0.18568 0.18961 0.21942 0.22316 Eigenvalues --- 0.22582 0.23090 0.23303 0.23624 0.24065 Eigenvalues --- 0.24172 0.24493 0.24702 0.24947 0.24990 Eigenvalues --- 0.25000 0.25000 0.25085 0.25142 0.25546 Eigenvalues --- 0.26760 0.27348 0.28785 0.29139 0.29765 Eigenvalues --- 0.30953 0.31639 0.32991 0.33115 0.34426 Eigenvalues --- 0.34448 0.34498 0.34584 0.34780 0.34990 Eigenvalues --- 0.35318 0.35392 0.35402 0.35470 0.35486 Eigenvalues --- 0.35531 0.35610 0.35757 0.35841 0.35962 Eigenvalues --- 0.36090 0.39498 0.41120 0.41581 0.42283 Eigenvalues --- 0.42844 0.42952 0.44947 0.45459 0.46047 Eigenvalues --- 0.46449 0.46638 0.47341 0.47479 0.47616 Eigenvalues --- 0.47743 0.48027 0.48394 0.49438 0.52020 Eigenvalues --- 0.52702 0.53210 0.55235 0.56652 0.60030 Eigenvalues --- 0.62597 0.64960 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.83542547D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69476 -0.26532 -0.21226 -0.12605 -0.00724 RFO-DIIS coefs: -0.03270 -0.05118 Iteration 1 RMS(Cart)= 0.00385816 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30749 0.00004 -0.00070 0.00050 -0.00019 3.30730 R2 3.23604 0.00001 -0.00001 0.00011 0.00010 3.23615 R3 2.55576 0.00002 -0.00024 0.00021 -0.00003 2.55573 R4 2.53377 -0.00005 0.00031 -0.00033 -0.00002 2.53374 R5 2.65626 -0.00002 0.00041 -0.00033 0.00008 2.65634 R6 1.84676 0.00002 0.00013 -0.00004 0.00009 1.84684 R7 2.55378 -0.00000 0.00016 -0.00010 0.00005 2.55384 R8 2.73936 -0.00001 0.00040 -0.00034 0.00006 2.73943 R9 2.53640 0.00005 -0.00031 0.00031 -0.00000 2.53640 R10 2.45427 0.00000 0.00018 -0.00015 0.00003 2.45430 R11 2.60270 0.00007 -0.00016 0.00018 0.00002 2.60272 R12 2.50159 -0.00002 -0.00001 -0.00004 -0.00005 2.50154 R13 2.50229 -0.00003 0.00025 -0.00029 -0.00004 2.50226 R14 2.55755 0.00005 -0.00015 0.00015 0.00000 2.55755 R15 2.19828 0.00005 -0.00005 0.00004 -0.00001 2.19826 R16 2.95164 0.00012 -0.00034 0.00066 0.00031 2.95195 R17 2.92382 0.00005 -0.00012 0.00013 0.00001 2.92383 R18 2.90058 0.00012 -0.00036 0.00065 0.00029 2.90087 R19 2.89338 0.00005 -0.00012 0.00028 0.00016 2.89354 R20 2.84547 0.00002 0.00009 0.00002 0.00011 2.84558 R21 2.06798 -0.00007 0.00012 -0.00022 -0.00010 2.06788 R22 2.06545 -0.00000 0.00001 0.00001 0.00002 2.06547 R23 2.05961 -0.00003 0.00014 -0.00017 -0.00003 2.05958 R24 2.63773 0.00006 0.00010 0.00011 0.00020 2.63793 R25 2.63992 0.00007 -0.00029 0.00029 0.00000 2.63992 R26 2.06157 0.00000 -0.00007 0.00004 -0.00003 2.06154 R27 2.06552 -0.00002 0.00008 -0.00012 -0.00004 2.06548 R28 2.06577 -0.00002 0.00004 -0.00008 -0.00003 2.06573 R29 2.61795 -0.00005 0.00006 -0.00016 -0.00010 2.61785 R30 2.63004 -0.00002 0.00018 -0.00013 0.00005 2.63009 R31 2.04868 -0.00001 0.00001 -0.00002 -0.00000 2.04867 R32 2.59598 -0.00003 0.00010 -0.00011 -0.00002 2.59596 R33 2.77817 0.00004 -0.00003 0.00016 0.00014 2.77831 R34 2.62125 0.00006 -0.00008 0.00018 0.00010 2.62135 R35 2.04734 0.00002 -0.00003 0.00006 0.00003 2.04737 R36 2.61970 0.00001 -0.00016 0.00010 -0.00006 2.61964 R37 2.04868 0.00002 -0.00007 0.00010 0.00004 2.04871 R38 2.04311 -0.00001 0.00006 -0.00005 0.00002 2.04312 R39 2.04213 0.00002 -0.00004 0.00007 0.00003 2.04216 R40 2.65216 0.00004 -0.00003 0.00008 0.00005 2.65221 R41 2.65112 0.00015 -0.00025 0.00048 0.00023 2.65135 R42 2.04368 -0.00001 0.00005 -0.00005 0.00001 2.04368 R43 2.61739 -0.00005 0.00001 -0.00014 -0.00014 2.61725 R44 2.05027 -0.00001 0.00005 -0.00003 0.00003 2.05029 R45 2.61911 -0.00007 0.00015 -0.00024 -0.00010 2.61902 R46 2.04882 -0.00003 0.00005 -0.00012 -0.00007 2.04876 R47 2.65138 0.00010 -0.00012 0.00029 0.00017 2.65155 R48 2.04988 0.00001 -0.00000 0.00004 0.00004 2.04992 R49 2.64937 0.00004 -0.00011 0.00013 0.00002 2.64938 R50 2.05008 0.00002 -0.00003 0.00009 0.00007 2.05015 R51 2.70017 -0.00007 0.00015 -0.00022 -0.00008 2.70009 A1 1.56291 0.00002 0.00018 -0.00005 0.00012 1.56304 A2 1.87076 -0.00004 -0.00024 -0.00028 -0.00052 1.87023 A3 2.09729 0.00002 0.00042 -0.00024 0.00018 2.09747 A4 1.91000 0.00004 -0.00017 0.00035 0.00018 1.91018 A5 2.27534 -0.00006 -0.00021 -0.00007 -0.00027 2.27507 A6 1.95704 0.00001 -0.00006 0.00015 0.00009 1.95713 A7 1.79341 -0.00003 0.00039 -0.00042 -0.00004 1.79338 A8 1.79154 0.00001 0.00033 -0.00006 0.00026 1.79181 A9 1.87367 -0.00002 -0.00010 -0.00006 -0.00016 1.87351 A10 1.90492 0.00000 -0.00011 -0.00035 -0.00045 1.90447 A11 1.93149 0.00001 0.00012 0.00006 0.00018 1.93167 A12 1.91913 0.00000 0.00050 -0.00032 0.00019 1.91932 A13 1.90808 0.00002 -0.00017 0.00030 0.00014 1.90821 A14 1.92587 -0.00001 -0.00024 0.00034 0.00010 1.92597 A15 1.94197 0.00000 -0.00016 0.00024 0.00008 1.94205 A16 1.97198 0.00001 0.00024 -0.00020 0.00004 1.97202 A17 1.85485 -0.00001 0.00029 -0.00029 -0.00001 1.85484 A18 1.91975 -0.00000 0.00026 -0.00008 0.00018 1.91992 A19 1.89952 0.00000 -0.00039 0.00038 -0.00001 1.89951 A20 1.87209 -0.00000 -0.00027 -0.00004 -0.00031 1.87178 A21 1.94715 0.00003 0.00018 -0.00018 -0.00000 1.94715 A22 1.89203 -0.00001 0.00011 -0.00005 0.00006 1.89209 A23 1.87749 -0.00003 -0.00022 -0.00000 -0.00022 1.87727 A24 1.89523 0.00001 0.00006 0.00004 0.00010 1.89533 A25 1.94525 -0.00001 -0.00007 0.00008 0.00001 1.94526 A26 1.90570 0.00000 -0.00007 0.00012 0.00006 1.90576 A27 2.14842 0.00004 -0.00056 0.00048 -0.00009 2.14833 A28 2.10568 -0.00001 0.00034 -0.00024 0.00010 2.10578 A29 2.02907 -0.00003 0.00022 -0.00023 -0.00001 2.02906 A30 1.92527 0.00002 0.00004 -0.00001 0.00003 1.92530 A31 1.93105 -0.00000 -0.00006 0.00004 -0.00002 1.93103 A32 1.92000 -0.00001 0.00007 -0.00008 -0.00001 1.91998 A33 1.89959 -0.00000 -0.00007 0.00006 -0.00001 1.89958 A34 1.89633 0.00000 -0.00001 0.00005 0.00005 1.89637 A35 1.89085 0.00000 0.00002 -0.00006 -0.00003 1.89081 A36 1.98170 -0.00002 0.00004 -0.00013 -0.00009 1.98161 A37 2.10854 0.00003 -0.00006 0.00020 0.00014 2.10868 A38 2.19257 -0.00001 0.00002 -0.00007 -0.00005 2.19253 A39 2.08295 0.00003 -0.00012 0.00023 0.00011 2.08306 A40 2.04187 -0.00005 0.00031 -0.00037 -0.00006 2.04181 A41 2.15837 0.00001 -0.00020 0.00014 -0.00005 2.15832 A42 2.13445 0.00002 -0.00008 0.00012 0.00004 2.13449 A43 2.05596 -0.00001 0.00029 -0.00027 0.00001 2.05597 A44 2.09274 -0.00001 -0.00021 0.00016 -0.00005 2.09269 A45 2.00025 -0.00000 0.00004 -0.00004 -0.00000 2.00025 A46 2.07685 0.00006 -0.00007 0.00023 0.00017 2.07702 A47 2.20607 -0.00006 0.00003 -0.00019 -0.00016 2.20590 A48 2.04878 0.00001 -0.00004 0.00006 0.00003 2.04881 A49 2.11051 0.00001 -0.00004 0.00009 0.00005 2.11056 A50 2.12390 -0.00001 0.00008 -0.00016 -0.00008 2.12382 A51 2.06672 -0.00000 -0.00009 0.00005 -0.00004 2.06667 A52 2.12122 0.00001 -0.00012 0.00014 0.00002 2.12124 A53 2.09525 -0.00000 0.00021 -0.00019 0.00002 2.09527 A54 1.92748 -0.00004 -0.00008 -0.00019 -0.00028 1.92721 A55 2.14428 0.00001 0.00019 -0.00002 0.00017 2.14445 A56 2.21138 0.00003 -0.00011 0.00022 0.00011 2.21150 A57 1.92284 0.00000 -0.00020 0.00009 -0.00011 1.92273 A58 2.10650 0.00001 0.00001 0.00009 0.00010 2.10660 A59 2.25382 -0.00001 0.00019 -0.00017 0.00002 2.25384 A60 2.06907 0.00000 -0.00015 0.00010 -0.00006 2.06901 A61 2.08514 -0.00000 -0.00002 0.00004 0.00002 2.08516 A62 2.12897 0.00000 0.00018 -0.00014 0.00004 2.12901 A63 2.12562 -0.00008 0.00020 -0.00039 -0.00018 2.12544 A64 2.08544 0.00005 -0.00004 0.00016 0.00012 2.08556 A65 2.07213 0.00003 -0.00016 0.00022 0.00006 2.07219 A66 2.00230 0.00002 -0.00046 0.00033 -0.00013 2.00217 A67 2.12298 -0.00002 0.00025 -0.00029 -0.00004 2.12294 A68 2.15790 0.00001 0.00021 -0.00004 0.00017 2.15807 A69 2.10990 -0.00002 0.00008 -0.00014 -0.00006 2.10985 A70 2.10094 0.00002 0.00002 0.00008 0.00010 2.10104 A71 2.07232 0.00000 -0.00010 0.00005 -0.00004 2.07227 A72 2.11027 -0.00000 0.00007 -0.00008 -0.00002 2.11025 A73 2.07356 0.00002 0.00006 0.00000 0.00006 2.07362 A74 2.09936 -0.00001 -0.00013 0.00008 -0.00004 2.09931 A75 2.09146 -0.00002 0.00012 -0.00012 -0.00001 2.09145 A76 2.09906 -0.00001 -0.00002 -0.00005 -0.00007 2.09899 A77 2.09266 0.00003 -0.00009 0.00017 0.00008 2.09274 A78 2.09102 -0.00004 0.00012 -0.00019 -0.00007 2.09095 A79 2.09989 0.00001 -0.00007 0.00003 -0.00004 2.09985 A80 2.09228 0.00004 -0.00004 0.00015 0.00011 2.09238 A81 2.09159 0.00006 -0.00022 0.00031 0.00009 2.09168 A82 2.09502 -0.00002 0.00015 -0.00015 0.00000 2.09502 A83 2.09658 -0.00004 0.00007 -0.00016 -0.00009 2.09649 A84 3.14188 -0.00005 0.00047 -0.00365 -0.00317 3.13871 A85 3.14150 -0.00002 0.00025 -0.00135 -0.00110 3.14040 D1 0.00687 -0.00001 0.00022 -0.00074 -0.00052 0.00635 D2 3.12047 -0.00001 0.00037 -0.00072 -0.00035 3.12012 D3 -0.00447 0.00001 0.00004 0.00036 0.00040 -0.00407 D4 3.13142 0.00001 0.00021 0.00055 0.00076 3.13218 D5 -2.79842 0.00000 -0.00439 0.00116 -0.00323 -2.80164 D6 -0.71894 -0.00001 -0.00391 0.00056 -0.00335 -0.72228 D7 1.40371 -0.00001 -0.00420 0.00079 -0.00341 1.40030 D8 3.10959 -0.00001 0.00135 -0.00004 0.00131 3.11090 D9 0.00021 -0.00004 0.00009 -0.00129 -0.00120 -0.00099 D10 -0.98699 -0.00001 0.00371 -0.00042 0.00330 -0.98370 D11 1.09904 0.00001 0.00397 -0.00051 0.00345 1.10249 D12 -3.12549 -0.00000 0.00383 -0.00040 0.00343 -3.12206 D13 2.11472 0.00003 0.00528 0.00114 0.00642 2.12114 D14 -2.08244 0.00005 0.00553 0.00104 0.00658 -2.07586 D15 -0.02378 0.00003 0.00540 0.00116 0.00656 -0.01722 D16 -0.00526 0.00003 0.00006 0.00087 0.00093 -0.00433 D17 -3.13872 0.00001 -0.00011 0.00044 0.00033 -3.13839 D18 -3.11029 -0.00001 -0.00139 -0.00055 -0.00194 -3.11223 D19 0.03943 -0.00002 -0.00156 -0.00098 -0.00253 0.03690 D20 -0.00720 0.00001 -0.00041 0.00089 0.00048 -0.00672 D21 -3.11922 0.00001 -0.00057 0.00087 0.00030 -3.11892 D22 0.00370 -0.00001 0.00045 -0.00062 -0.00017 0.00354 D23 -3.13350 -0.00001 -0.00007 -0.00040 -0.00047 -3.13397 D24 0.00494 0.00003 -0.00021 0.00134 0.00113 0.00607 D25 -3.14127 0.00001 0.00006 0.00045 0.00051 -3.14076 D26 0.00768 -0.00000 -0.00017 -0.00004 -0.00021 0.00746 D27 3.14075 0.00001 0.00000 0.00041 0.00041 3.14116 D28 -0.00799 -0.00002 0.00025 -0.00085 -0.00060 -0.00859 D29 3.13833 0.00000 -0.00003 0.00006 0.00003 3.13836 D30 -0.91929 -0.00001 -0.00049 -0.00005 -0.00054 -0.91982 D31 1.25030 -0.00001 -0.00010 -0.00011 -0.00021 1.25008 D32 -2.98450 -0.00002 -0.00011 -0.00046 -0.00057 -2.98506 D33 -2.98961 -0.00000 -0.00058 0.00057 -0.00001 -2.98962 D34 -0.82003 -0.00000 -0.00019 0.00051 0.00032 -0.81971 D35 1.22836 -0.00001 -0.00020 0.00016 -0.00004 1.22832 D36 1.17673 -0.00000 -0.00049 0.00016 -0.00033 1.17640 D37 -2.93687 -0.00000 -0.00010 0.00009 -0.00001 -2.93688 D38 -0.88848 -0.00001 -0.00011 -0.00025 -0.00036 -0.88884 D39 1.15770 0.00003 0.00016 0.00033 0.00049 1.15820 D40 -0.92643 0.00002 -0.00013 0.00049 0.00036 -0.92608 D41 -3.02633 0.00001 -0.00004 0.00026 0.00022 -3.02612 D42 -3.07448 0.00000 0.00026 -0.00012 0.00014 -3.07434 D43 1.12457 -0.00001 -0.00002 0.00003 0.00001 1.12458 D44 -0.97533 -0.00002 0.00006 -0.00020 -0.00013 -0.97547 D45 -0.96834 0.00002 0.00023 0.00027 0.00050 -0.96784 D46 -3.05248 0.00001 -0.00006 0.00042 0.00036 -3.05211 D47 1.13081 0.00000 0.00003 0.00019 0.00022 1.13103 D48 -3.09809 0.00001 -0.00086 0.00078 -0.00007 -3.09816 D49 0.04941 -0.00000 -0.00057 0.00011 -0.00045 0.04896 D50 1.12492 0.00002 -0.00071 0.00063 -0.00008 1.12484 D51 -2.01077 0.00001 -0.00042 -0.00004 -0.00046 -2.01122 D52 -0.98783 0.00001 -0.00107 0.00061 -0.00046 -0.98829 D53 2.15967 0.00000 -0.00078 -0.00006 -0.00084 2.15883 D54 1.12633 0.00001 0.00031 0.00054 0.00085 1.12718 D55 -0.97657 0.00000 0.00041 0.00045 0.00085 -0.97571 D56 -3.06514 0.00001 0.00037 0.00055 0.00092 -3.06423 D57 -1.07247 -0.00000 -0.00007 0.00068 0.00061 -1.07187 D58 3.10782 -0.00001 0.00002 0.00059 0.00061 3.10843 D59 1.01925 0.00000 -0.00001 0.00069 0.00067 1.01992 D60 -3.11874 0.00000 0.00033 0.00055 0.00088 -3.11785 D61 1.06155 -0.00000 0.00043 0.00046 0.00089 1.06244 D62 -1.02702 0.00001 0.00039 0.00056 0.00095 -1.02607 D63 1.93504 -0.00001 -0.00175 -0.00024 -0.00199 1.93306 D64 -1.23812 -0.00001 -0.00158 -0.00022 -0.00180 -1.23992 D65 -2.16646 -0.00000 -0.00159 -0.00013 -0.00172 -2.16818 D66 0.94357 0.00000 -0.00142 -0.00011 -0.00153 0.94204 D67 -0.10319 -0.00000 -0.00207 0.00026 -0.00181 -0.10500 D68 3.00684 0.00000 -0.00190 0.00028 -0.00162 3.00522 D69 -0.00039 0.00001 -0.00020 -0.00002 -0.00022 -0.00061 D70 -3.14100 -0.00000 -0.00009 -0.00020 -0.00029 -3.14128 D71 3.13554 0.00002 -0.00048 0.00062 0.00014 3.13568 D72 -0.00507 0.00001 -0.00037 0.00045 0.00008 -0.00499 D73 3.14041 0.00000 0.00000 0.00021 0.00021 3.14062 D74 0.00729 0.00000 0.00014 0.00007 0.00021 0.00750 D75 0.00433 -0.00001 0.00027 -0.00042 -0.00014 0.00419 D76 -3.12879 -0.00001 0.00042 -0.00056 -0.00014 -3.12893 D77 -3.13845 -0.00001 0.00030 -0.00035 -0.00005 -3.13850 D78 0.00316 -0.00001 0.00016 -0.00024 -0.00008 0.00308 D79 0.00218 -0.00000 0.00019 -0.00018 0.00001 0.00219 D80 -3.13939 0.00000 0.00005 -0.00007 -0.00002 -3.13941 D81 -0.00083 0.00000 -0.00002 0.00014 0.00012 -0.00071 D82 -3.14110 0.00000 -0.00008 0.00012 0.00004 -3.14106 D83 3.13212 0.00000 -0.00016 0.00028 0.00011 3.13223 D84 -0.00815 0.00000 -0.00022 0.00026 0.00004 -0.00812 D85 0.00153 -0.00000 -0.00028 0.00006 -0.00023 0.00130 D86 -3.13374 -0.00000 -0.00047 -0.00015 -0.00063 -3.13437 D87 3.13835 -0.00000 0.00029 -0.00018 0.00010 3.13846 D88 0.00308 -0.00001 0.00009 -0.00039 -0.00029 0.00279 D89 -3.03743 -0.00002 -0.00289 -0.00111 -0.00399 -3.04143 D90 0.10465 -0.00002 -0.00280 -0.00107 -0.00386 0.10079 D91 0.10912 -0.00002 -0.00347 -0.00086 -0.00434 0.10478 D92 -3.03198 -0.00002 -0.00338 -0.00082 -0.00420 -3.03618 D93 -3.14147 -0.00000 0.00014 -0.00007 0.00006 -3.14141 D94 0.00170 -0.00000 0.00009 -0.00013 -0.00004 0.00166 D95 0.00010 -0.00000 0.00028 -0.00019 0.00010 0.00019 D96 -3.13991 -0.00000 0.00023 -0.00025 -0.00001 -3.13992 D97 3.14085 0.00000 -0.00022 0.00009 -0.00013 3.14072 D98 -0.00234 0.00000 -0.00017 0.00015 -0.00002 -0.00236 D99 -0.00205 -0.00000 -0.00016 0.00011 -0.00005 -0.00210 D100 3.13795 0.00000 -0.00011 0.00017 0.00006 3.13801 D101 -3.13606 -0.00000 -0.00007 -0.00007 -0.00014 -3.13619 D102 0.01341 -0.00001 -0.00024 -0.00018 -0.00041 0.01300 D103 0.00505 -0.00000 -0.00016 -0.00011 -0.00027 0.00478 D104 -3.12867 -0.00001 -0.00032 -0.00022 -0.00054 -3.12921 D105 3.13713 0.00000 0.00002 0.00007 0.00009 3.13723 D106 -0.00243 0.00000 0.00005 0.00002 0.00007 -0.00236 D107 -0.00398 0.00000 0.00011 0.00011 0.00022 -0.00376 D108 3.13964 0.00000 0.00013 0.00006 0.00019 3.13984 D109 -0.00268 0.00000 0.00010 0.00004 0.00014 -0.00255 D110 -3.14043 -0.00000 -0.00002 -0.00001 -0.00003 -3.14046 D111 3.13116 0.00000 0.00027 0.00015 0.00041 3.13157 D112 -0.00659 0.00000 0.00014 0.00010 0.00024 -0.00635 D113 0.00057 -0.00000 -0.00001 -0.00004 -0.00005 0.00052 D114 -3.13968 -0.00000 -0.00004 -0.00002 -0.00006 -3.13974 D115 3.14010 -0.00000 -0.00003 0.00001 -0.00002 3.14008 D116 -0.00015 0.00000 -0.00006 0.00003 -0.00003 -0.00018 D117 -0.00082 0.00000 0.00000 0.00004 0.00004 -0.00078 D118 -3.14087 -0.00000 -0.00006 -0.00001 -0.00007 -3.14094 D119 3.13694 0.00000 0.00013 0.00008 0.00021 3.13715 D120 -0.00310 0.00000 0.00006 0.00003 0.00009 -0.00301 D121 0.00187 -0.00000 -0.00005 -0.00004 -0.00009 0.00179 D122 -3.14127 0.00000 0.00002 0.00001 0.00003 -3.14124 D123 -3.14106 -0.00000 -0.00002 -0.00006 -0.00008 -3.14114 D124 -0.00102 0.00000 0.00005 -0.00001 0.00004 -0.00098 Item Value Threshold Converged? Maximum Force 0.000150 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.021547 0.000006 NO RMS Displacement 0.003857 0.000004 NO Predicted change in Energy=-8.872032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749922 -1.711308 2.573473 2 9 0 -3.567733 -1.122810 1.742647 3 9 0 -7.012136 -1.115736 -1.424178 4 8 0 -0.871757 0.271706 -1.265648 5 7 0 -2.120602 2.043903 0.708906 6 7 0 1.547885 -1.021738 0.238306 7 7 0 -1.811442 2.735947 -0.409960 8 7 0 -3.474745 3.764767 0.711261 9 7 0 8.648132 0.962592 -1.661537 10 6 0 -1.559136 -0.215975 -0.140657 11 6 0 -0.888190 -1.566901 0.265543 12 6 0 -1.430772 0.805941 1.013946 13 6 0 -3.037279 -0.462540 -0.473448 14 6 0 -0.806429 -2.526539 -0.924824 15 6 0 0.476455 -1.385679 0.875771 16 6 0 -3.968291 -0.899827 0.470285 17 6 0 -3.519103 -0.259689 -1.768929 18 6 0 2.650196 -0.971302 1.062518 19 6 0 -5.304411 -1.126386 0.183008 20 6 0 -4.851697 -0.473692 -2.108723 21 6 0 -3.113535 2.668893 1.360819 22 6 0 2.403137 -1.313816 2.369716 23 6 0 -5.723480 -0.903894 -1.120484 24 6 0 3.945307 -0.565994 0.496874 25 6 0 -2.654077 3.755880 -0.364894 26 6 0 5.127411 -0.607884 1.252291 27 6 0 4.010144 -0.123410 -0.832944 28 6 0 6.336646 -0.215650 0.702649 29 6 0 5.214552 0.270480 -1.394227 30 6 0 6.387629 0.227641 -0.627648 31 6 0 7.632922 0.632558 -1.199340 32 1 0 -1.530467 -2.009772 1.032865 33 1 0 -0.371632 1.029299 1.165534 34 1 0 -1.850747 0.415225 1.940664 35 1 0 -0.151202 -2.118613 -1.695788 36 1 0 -1.797447 -2.691901 -1.355174 37 1 0 -0.406888 -3.491097 -0.600869 38 1 0 -1.065039 1.227574 -1.329595 39 1 0 -2.814605 0.068456 -2.524774 40 1 0 -5.989632 -1.464093 0.951272 41 1 0 -5.212348 -0.312820 -3.118374 42 1 0 -3.528790 2.301225 2.288892 43 1 0 3.086131 -1.348615 3.206460 44 1 0 -2.667051 4.515390 -1.134670 45 1 0 5.110055 -0.956499 2.279580 46 1 0 3.098073 -0.092084 -1.418211 47 1 0 7.244377 -0.253111 1.295392 48 1 0 5.253285 0.612712 -2.422996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436073 0.000000 3 F 8.751312 4.678968 0.000000 4 O 4.615304 4.273499 6.297173 0.000000 5 N 5.081154 3.631925 6.201651 2.932433 0.000000 6 N 2.562276 5.333180 8.720473 3.128824 4.803896 7 N 5.936290 4.754817 6.550673 2.772670 1.351432 8 N 7.162614 4.996080 6.394728 4.783847 2.189768 9 N 9.352367 12.851643 15.799360 9.553132 11.079434 10 C 3.864488 2.898904 5.673818 1.405677 2.478720 11 C 2.833867 3.091763 6.368785 2.392758 3.841005 12 C 3.677511 2.969459 6.386620 2.407168 1.449643 13 C 5.018570 2.372428 4.138845 2.419955 2.918992 14 C 3.914705 4.087867 6.383614 2.819681 5.028426 15 C 1.750146 4.144398 7.838472 3.024942 4.305182 16 C 5.229094 1.352432 3.591741 3.738244 3.483739 17 C 6.260050 3.616422 3.612887 2.746655 3.660875 18 C 2.538037 6.256849 9.978235 4.401088 5.654823 19 C 6.535396 2.334210 2.345098 4.868437 4.523709 20 C 7.404916 4.111322 2.355487 4.135978 4.662210 21 C 5.965148 3.837851 6.105630 4.203618 1.342206 22 C 1.712494 6.006745 10.152843 5.143411 5.873396 23 C 7.496810 3.590639 1.340799 4.994229 5.001690 24 C 3.979258 7.635952 11.138143 5.197339 6.606949 25 C 7.078938 5.392413 6.621737 4.015905 2.090098 26 C 4.703773 8.724170 12.441464 6.565342 7.736986 27 C 4.975354 8.065773 11.082641 4.916941 6.682859 28 C 6.078525 10.000063 13.547086 7.488176 8.753894 29 C 6.293095 9.429197 12.305056 6.087667 7.834072 30 C 6.766864 10.322366 13.490472 7.287501 8.801999 31 C 8.191674 11.712868 14.750756 8.512589 10.038154 32 H 2.768163 2.332583 6.073307 3.304875 4.109196 33 H 3.278887 3.896113 7.443392 2.595133 2.072879 34 H 3.418489 2.313613 6.348696 3.355511 2.059768 35 H 4.382295 4.948449 6.939161 2.533346 5.194962 36 H 4.783818 3.897750 5.448123 3.106104 5.176166 37 H 3.818678 4.592580 7.067495 3.849249 5.940417 38 H 5.212009 4.607217 6.392810 0.977308 2.436410 39 H 6.470358 4.494129 4.498098 2.324085 3.852366 40 H 6.936442 2.570670 2.609527 5.841265 5.228209 41 H 8.360714 5.195225 2.598887 4.755523 5.455374 42 H 5.872715 3.467552 6.131575 4.879911 2.132033 43 H 2.447466 6.816718 11.111797 6.187896 6.697539 44 H 8.012352 6.393706 7.118508 4.609674 3.131393 45 H 4.434735 8.695974 12.676384 7.061105 7.984475 46 H 4.906041 7.448919 10.161901 3.989382 6.026744 47 H 6.777741 10.856249 14.539200 8.526780 9.660387 48 H 7.116604 9.908329 12.426815 6.242747 8.138264 6 7 8 9 10 6 N 0.000000 7 N 5.081882 0.000000 8 N 6.954217 2.254370 0.000000 9 N 7.613177 10.682411 12.666748 0.000000 10 C 3.232096 2.974900 4.499070 10.387031 0.000000 11 C 2.496479 4.452326 5.942695 10.052533 1.562104 12 C 3.579724 2.428445 3.608891 10.429144 1.547223 13 C 4.673653 3.425935 4.411920 11.831796 1.535074 14 C 3.026565 5.382277 7.026893 10.104727 2.553467 15 C 1.298760 4.886244 6.493547 8.872914 2.558313 16 C 5.522397 4.318065 4.696818 12.930096 2.577776 17 C 5.503097 3.706311 4.727532 12.228945 2.548460 18 C 1.377301 5.984823 7.750396 6.865542 4.442592 19 C 6.853318 5.241189 5.248820 14.228128 3.867905 20 C 6.838388 4.736109 5.273788 13.583382 3.844562 21 C 6.050589 2.199000 1.324137 12.263070 3.604587 22 C 2.315097 6.472237 7.943046 7.773866 4.817347 23 C 7.398172 5.390486 5.496226 14.502405 4.333019 24 C 2.454015 6.698158 8.594104 5.395542 5.552284 25 C 6.391085 1.323755 1.353397 11.714251 4.126113 26 C 3.743321 7.879846 9.664879 4.832417 6.841331 27 C 2.831482 6.499670 8.574734 4.834966 5.612906 28 C 4.878281 8.737343 10.588068 3.510071 7.940689 29 C 4.216567 7.510786 9.599323 3.512826 6.905862 30 C 5.072864 8.576932 10.562688 2.592094 7.974022 31 C 6.467704 9.707903 11.697923 1.163271 9.291649 32 H 3.329232 4.968153 6.101553 10.940686 2.143754 33 H 2.958217 2.732743 4.161546 9.452667 2.160326 34 H 4.063691 3.303443 3.920234 11.113142 2.194390 35 H 2.798348 5.289282 7.173144 9.323265 2.832092 36 H 4.064464 5.509552 6.983699 11.070650 2.768041 37 H 3.259308 6.386337 7.986301 10.146612 3.502270 38 H 3.787490 1.917821 4.050818 9.722452 1.934306 39 H 5.277732 3.548843 4.956856 11.529917 2.709450 40 H 7.584073 6.078698 5.807172 15.065845 4.730687 41 H 7.580938 5.310052 5.857652 13.995069 4.714036 42 H 6.404656 3.228324 2.152626 12.871490 4.014790 43 H 3.359016 7.331328 8.684342 7.744348 5.836486 44 H 7.092991 2.103256 2.150178 11.871534 4.959975 45 H 4.106107 8.293064 9.922136 5.633232 7.133305 46 H 2.451813 5.754795 7.912768 5.654617 4.830848 47 H 5.844505 9.687649 11.462292 3.491688 8.919947 48 H 4.846024 7.646621 9.794771 3.496744 7.232211 11 12 13 14 15 11 C 0.000000 12 C 2.546543 0.000000 13 C 2.526719 2.530267 0.000000 14 C 1.531197 3.905645 3.072544 0.000000 15 C 1.505814 2.908575 3.875424 2.487870 0.000000 16 C 3.158152 3.105513 1.395934 3.819672 4.489570 17 C 3.573455 3.638831 1.396987 3.634518 4.922070 18 C 3.675606 4.451433 5.913155 4.279784 2.220750 19 C 4.438904 4.407882 2.451838 4.839376 5.827998 20 C 4.747803 4.805336 2.442613 4.688282 6.174798 21 C 4.908537 2.534285 3.629906 6.126942 5.437174 22 C 3.914643 4.585885 6.197288 4.756680 2.439085 23 C 5.073527 5.089860 2.798057 5.181569 6.531183 24 C 4.941460 5.572414 7.050443 5.333288 3.584464 25 C 5.643387 3.478479 4.237180 6.572376 6.146147 26 C 6.170968 6.713083 8.346345 6.605417 4.730553 27 C 5.223411 5.820504 7.064731 5.383572 4.123105 28 C 7.363097 7.840493 9.450642 7.681953 5.978359 29 C 6.585915 7.088466 8.335339 6.655514 5.508658 30 C 7.546901 8.009785 9.451403 7.708975 6.309124 31 C 8.921483 9.331626 10.750784 9.015426 7.719740 32 H 1.094274 2.817541 2.633133 2.150308 2.107583 33 H 2.795903 1.092998 3.466630 4.147606 2.575915 34 H 2.767918 1.089882 2.829535 4.237405 3.129397 35 H 2.166647 4.187240 3.544875 1.090922 2.746645 36 H 2.172348 4.240528 2.699014 1.093006 3.442958 37 H 2.164452 4.703244 4.013397 1.093139 2.719107 38 H 3.222551 2.409091 2.734814 3.784717 3.750858 39 H 3.764484 3.870584 2.130606 3.650563 4.950686 40 H 5.148349 5.093151 3.427728 5.613744 6.467003 41 H 5.632225 5.712094 3.427677 5.396697 7.033257 42 H 5.101873 2.874551 3.938337 6.406757 5.624248 43 H 4.948926 5.463665 7.198820 5.797158 3.499127 44 H 6.489931 4.461496 5.035282 7.286612 6.981842 45 H 6.356720 6.891331 8.614071 6.909271 4.860568 46 H 4.571697 5.218456 6.218711 4.627650 3.715996 47 H 8.302125 8.744085 10.434803 8.655248 6.874850 48 H 7.049587 7.518413 8.584310 6.987099 6.139506 16 17 18 19 20 16 C 0.000000 17 C 2.371840 0.000000 18 C 6.645315 6.825228 0.000000 19 C 1.385306 2.783621 8.004583 0.000000 20 C 2.759217 1.391785 8.159827 2.425487 0.000000 21 C 3.776165 4.305392 6.823532 4.537766 4.993472 22 C 6.661405 7.301540 1.373724 8.013932 8.567078 23 C 2.368808 2.386370 8.653814 1.387160 1.386253 24 C 7.920680 7.806734 1.470218 9.271991 9.175235 25 C 4.909205 4.341012 7.247005 5.582203 5.075407 26 C 9.133924 9.165763 2.510913 10.499291 10.530766 27 C 8.121370 7.588426 2.482169 9.423325 8.960053 28 C 10.330237 10.161025 3.780269 11.688185 11.539039 29 C 9.443020 8.757752 3.762120 10.727883 10.118976 30 C 10.474813 9.984155 4.273469 11.798065 11.358165 31 C 11.820490 11.202151 5.702274 13.129331 12.566482 32 H 2.737053 3.855841 4.307811 3.968032 4.822829 33 H 4.140151 4.492119 3.625529 5.472170 5.748976 34 H 2.894023 4.123106 4.790833 4.170577 5.117950 35 H 4.554940 3.847559 4.095412 5.574042 4.997093 36 H 3.355055 3.008479 5.346702 4.137104 3.849251 37 H 4.532730 4.635973 4.296741 5.494729 5.579847 38 H 4.024211 2.902998 4.935608 5.079505 4.223758 39 H 3.352453 1.084112 6.619200 3.867669 2.148666 40 H 2.153036 3.866988 8.654585 1.083422 3.411650 41 H 3.843270 2.165849 8.929337 3.401395 1.084133 42 H 3.707725 4.798363 7.098824 4.397283 5.365563 43 H 7.579771 8.340825 2.220110 8.921425 9.593006 44 H 5.796005 4.891795 7.950128 6.365656 5.532847 45 H 9.257058 9.557110 2.744516 10.624762 10.896184 46 H 7.358829 6.628583 2.669763 8.615998 7.988822 47 H 11.261570 11.191184 4.655806 12.628225 12.567882 48 H 9.782449 8.839892 4.629686 11.012750 10.168073 21 22 23 24 25 21 C 0.000000 22 C 6.878482 0.000000 23 C 5.072818 8.853894 0.000000 24 C 7.812691 2.538713 9.808949 0.000000 25 C 2.090629 7.665202 5.630777 7.935560 0.000000 26 C 8.869174 3.027978 11.111235 1.403489 9.066934 27 C 7.959671 3.775788 9.769099 1.403033 7.725271 28 C 9.902509 4.411074 12.216552 2.425610 9.886648 29 C 9.093937 4.957955 11.004301 2.426300 8.667345 30 C 10.009287 5.218856 12.173834 2.803452 9.709272 31 C 11.233317 6.623986 13.444716 4.232277 10.783033 32 H 4.950107 4.212453 4.841615 5.688223 6.038127 33 H 3.200693 3.826171 6.132324 4.650594 3.871177 34 H 2.647616 4.611854 5.109674 6.053227 4.137743 35 H 6.406128 4.868333 5.732086 4.898957 6.522679 36 H 6.151976 5.780901 4.320392 6.397561 6.579388 37 H 7.008540 4.632620 5.935468 5.357506 7.591062 38 H 3.675876 5.672019 5.127179 5.626405 3.138156 39 H 4.685025 7.286394 3.373285 7.431642 4.276441 40 H 5.051855 8.513115 2.162598 9.985793 6.332957 41 H 5.775707 9.440166 2.145272 9.848693 5.539018 42 H 1.081174 6.947144 5.168491 8.203317 3.150195 43 H 7.614632 1.080663 9.824941 2.948311 8.471153 44 H 3.136298 8.483346 6.221785 8.497392 1.081470 45 H 9.034103 2.731887 11.354677 2.164988 9.459467 46 H 7.343710 4.040291 8.863830 2.147078 7.000253 47 H 10.762375 5.071181 13.207017 3.408722 10.807773 48 H 9.410038 5.899572 11.157330 3.409662 8.754523 26 27 28 29 30 26 C 0.000000 27 C 2.414789 0.000000 28 C 1.384991 2.789115 0.000000 29 C 2.789833 1.385924 2.427407 0.000000 30 C 2.412555 2.412015 1.403138 1.401994 0.000000 31 C 3.718437 3.718904 2.453029 2.453078 1.428826 32 H 6.807406 6.143125 8.075852 7.522340 8.394020 33 H 5.738238 4.952031 6.838505 6.191416 7.038876 34 H 7.086276 6.506387 8.304462 7.814147 8.631469 35 H 6.231952 4.694905 7.173976 5.881328 7.028665 36 H 7.687370 6.371655 8.748138 7.612184 8.720578 37 H 6.509653 5.559258 7.609399 6.810247 7.745656 38 H 6.955679 5.275348 7.810111 6.352438 7.552142 39 H 8.820390 7.033940 9.707851 8.110877 9.397103 40 H 11.154029 10.245798 12.391834 11.577731 12.591725 41 H 11.229443 9.503338 12.165069 10.584572 11.876669 42 H 9.190609 8.512359 10.304254 9.702336 10.542359 43 H 2.921350 4.321078 4.256586 5.321463 5.299515 44 H 9.628040 8.135996 10.335620 8.955797 10.031405 45 H 1.084969 3.404651 2.130750 3.874694 3.389154 46 H 3.393500 1.084155 3.873198 2.147443 3.398292 47 H 2.146920 3.873874 1.084769 3.410041 2.159450 48 H 3.874717 2.148381 3.410207 1.084892 2.158307 31 32 33 34 35 31 C 0.000000 32 H 9.794506 0.000000 33 H 8.356011 3.255219 0.000000 34 H 9.992339 2.609078 1.779240 0.000000 35 H 8.270912 3.059373 4.259707 4.746849 0.000000 36 H 10.000408 2.497860 4.715320 4.529859 1.776176 37 H 9.055453 2.475044 4.853391 4.878880 1.774242 38 H 8.719262 4.034631 2.597266 3.460035 3.488003 39 H 10.546365 4.315650 4.528765 4.581420 3.544603 40 H 13.949733 4.493170 6.150190 4.652000 6.443803 41 H 13.022188 5.802471 6.601945 6.117539 5.558763 42 H 11.812537 4.914834 3.584324 2.548350 6.842569 43 H 6.633960 5.145349 4.666474 5.393156 5.924969 44 H 11.007725 6.969057 4.765786 5.189931 7.117187 45 H 4.581795 6.838144 5.935772 7.102764 6.695886 46 H 4.597593 5.577516 4.469015 6.002518 3.839487 47 H 2.675642 8.952802 7.724314 9.142446 8.192792 48 H 2.675892 8.052310 6.685117 8.339533 6.098971 36 37 38 39 40 36 H 0.000000 37 H 1.772384 0.000000 38 H 3.987400 4.819757 0.000000 39 H 3.165778 4.708390 2.415159 0.000000 40 H 4.939800 6.138805 6.057974 4.951000 0.000000 41 H 4.520006 6.287426 4.772077 2.499380 4.300188 42 H 6.419351 7.186654 4.507355 5.354129 4.692823 43 H 6.816322 5.593493 6.666689 8.347085 9.352469 44 H 7.262911 8.336493 3.662536 4.661479 7.151567 45 H 7.996039 6.719958 7.478509 9.323765 11.190403 46 H 5.543387 4.950363 4.368163 6.017477 9.491220 47 H 9.732819 8.521866 8.839082 10.764766 13.293754 48 H 7.859614 7.224884 6.441646 8.086868 11.920654 41 42 43 44 45 41 H 0.000000 42 H 6.237477 0.000000 43 H 10.485282 7.610548 0.000000 44 H 5.807343 4.167241 9.291451 0.000000 45 H 11.666372 9.232687 2.260339 10.103566 0.000000 46 H 8.485422 7.961524 4.792347 7.385517 4.297551 47 H 13.215706 11.116331 4.705669 11.264111 2.453306 48 H 10.529465 10.108305 6.343039 8.923139 4.959553 46 47 48 46 H 0.000000 47 H 4.957963 0.000000 48 H 2.480175 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741547 0.0624942 0.0595077 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1883075940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000032 -0.000142 0.000075 Rot= 1.000000 -0.000040 0.000013 0.000019 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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1347 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2429 665. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20774186 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 0.000037299 -0.000046355 0.000089407 2 9 0.000000909 0.000012823 0.000014957 3 9 0.000039646 0.000002955 0.000003109 4 8 -0.000010329 -0.000096367 0.000008572 5 7 0.000029616 -0.000072173 -0.000066490 6 7 -0.000032902 -0.000001254 -0.000039990 7 7 -0.000060866 -0.000037264 0.000026565 8 7 -0.000097719 0.000041252 0.000018776 9 7 0.000015712 0.000013647 -0.000126496 10 6 0.000037032 0.000072204 -0.000092654 11 6 -0.000002105 -0.000047370 0.000055354 12 6 0.000020748 0.000008125 0.000062401 13 6 0.000008871 -0.000036678 0.000092884 14 6 0.000004525 0.000018774 0.000001906 15 6 0.000007640 0.000033880 -0.000089126 16 6 -0.000009730 0.000018937 -0.000064390 17 6 -0.000041552 -0.000004661 -0.000041636 18 6 0.000037383 -0.000015508 0.000019750 19 6 0.000036568 -0.000007253 0.000032030 20 6 0.000057840 0.000024717 -0.000008479 21 6 0.000012944 0.000089085 -0.000015221 22 6 -0.000038875 0.000011213 -0.000030263 23 6 -0.000083559 -0.000006005 0.000000025 24 6 -0.000025138 0.000003363 0.000004153 25 6 0.000052383 0.000008578 0.000075404 26 6 -0.000005895 -0.000008857 0.000036847 27 6 0.000010351 0.000004729 -0.000044363 28 6 0.000080004 -0.000001712 0.000021394 29 6 -0.000035410 -0.000000217 -0.000024060 30 6 -0.000043173 0.000008310 -0.000123616 31 6 -0.000001197 -0.000020452 0.000256320 32 1 0.000005862 0.000023186 -0.000025762 33 1 -0.000003025 -0.000010979 0.000016432 34 1 -0.000009129 -0.000000672 -0.000008645 35 1 0.000005173 -0.000000868 -0.000016214 36 1 0.000005233 0.000008046 0.000005669 37 1 -0.000005061 0.000009279 0.000002888 38 1 0.000011561 0.000026104 0.000002885 39 1 -0.000006479 -0.000003868 -0.000002794 40 1 -0.000006070 -0.000001579 0.000000362 41 1 -0.000007297 0.000002883 -0.000005586 42 1 0.000011468 -0.000017543 -0.000022237 43 1 -0.000007260 -0.000008755 0.000001918 44 1 -0.000001201 -0.000008503 0.000012376 45 1 0.000010129 0.000015111 -0.000021894 46 1 0.000006757 0.000001824 0.000007324 47 1 -0.000006688 -0.000003596 -0.000002836 48 1 -0.000004992 -0.000000536 0.000003044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256320 RMS 0.000042437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227324 RMS 0.000026411 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= -6.70D-07 DEPred=-8.87D-07 R= 7.56D-01 Trust test= 7.56D-01 RLast= 1.80D-02 DXMaxT set to 3.58D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00158 0.00343 0.00391 0.00679 0.00732 Eigenvalues --- 0.00966 0.01139 0.01270 0.01483 0.01606 Eigenvalues --- 0.01684 0.01694 0.01784 0.01812 0.01972 Eigenvalues --- 0.02062 0.02065 0.02128 0.02135 0.02155 Eigenvalues --- 0.02169 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02234 0.02260 0.02262 Eigenvalues --- 0.02273 0.02379 0.02443 0.02501 0.02527 Eigenvalues --- 0.02799 0.02867 0.03796 0.04475 0.04803 Eigenvalues --- 0.04930 0.05392 0.05601 0.05681 0.05817 Eigenvalues --- 0.05878 0.06622 0.07775 0.09335 0.12801 Eigenvalues --- 0.14572 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16014 0.16065 0.16082 0.16203 0.17039 Eigenvalues --- 0.17288 0.18666 0.19048 0.21924 0.22298 Eigenvalues --- 0.22573 0.23059 0.23306 0.23639 0.24135 Eigenvalues --- 0.24215 0.24579 0.24706 0.24944 0.24991 Eigenvalues --- 0.25000 0.25083 0.25113 0.25285 0.25843 Eigenvalues --- 0.26786 0.27511 0.28787 0.29284 0.29886 Eigenvalues --- 0.31664 0.31905 0.33111 0.33501 0.34420 Eigenvalues --- 0.34447 0.34492 0.34576 0.34799 0.35076 Eigenvalues --- 0.35388 0.35392 0.35408 0.35472 0.35486 Eigenvalues --- 0.35543 0.35613 0.35736 0.35846 0.35962 Eigenvalues --- 0.36403 0.39812 0.41199 0.41589 0.42274 Eigenvalues --- 0.42852 0.43080 0.44831 0.45689 0.46043 Eigenvalues --- 0.46617 0.46727 0.47263 0.47497 0.47599 Eigenvalues --- 0.47815 0.48047 0.48413 0.49446 0.52274 Eigenvalues --- 0.52698 0.53435 0.55284 0.56645 0.60509 Eigenvalues --- 0.62923 0.65256 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.41938504D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75320 1.01139 -0.41420 -0.25519 -0.10395 RFO-DIIS coefs: 0.04404 -0.02181 -0.01346 Iteration 1 RMS(Cart)= 0.00219560 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30730 0.00008 -0.00037 0.00032 -0.00005 3.30724 R2 3.23615 -0.00003 0.00013 -0.00009 0.00004 3.23619 R3 2.55573 0.00001 -0.00005 0.00005 -0.00000 2.55572 R4 2.53374 -0.00004 0.00007 -0.00010 -0.00003 2.53371 R5 2.65634 -0.00003 0.00022 -0.00021 0.00001 2.65636 R6 1.84684 0.00002 0.00008 -0.00003 0.00005 1.84689 R7 2.55384 -0.00007 0.00023 -0.00025 -0.00002 2.55381 R8 2.73943 0.00003 0.00023 -0.00016 0.00007 2.73950 R9 2.53640 0.00006 -0.00020 0.00022 0.00002 2.53642 R10 2.45430 -0.00000 -0.00000 0.00000 -0.00000 2.45430 R11 2.60272 0.00003 -0.00014 0.00012 -0.00002 2.60270 R12 2.50154 0.00002 -0.00001 0.00001 0.00000 2.50154 R13 2.50226 -0.00000 0.00014 -0.00017 -0.00003 2.50223 R14 2.55755 0.00000 -0.00015 0.00012 -0.00004 2.55751 R15 2.19826 0.00007 -0.00007 0.00007 -0.00001 2.19826 R16 2.95195 0.00001 -0.00005 0.00010 0.00006 2.95201 R17 2.92383 0.00005 -0.00004 0.00006 0.00002 2.92385 R18 2.90087 0.00001 -0.00034 0.00039 0.00004 2.90091 R19 2.89354 -0.00002 -0.00009 0.00009 0.00001 2.89355 R20 2.84558 -0.00001 0.00007 -0.00006 0.00002 2.84560 R21 2.06788 -0.00003 0.00014 -0.00015 -0.00002 2.06786 R22 2.06547 -0.00000 0.00000 0.00001 0.00001 2.06548 R23 2.05958 -0.00001 0.00014 -0.00014 0.00001 2.05959 R24 2.63793 -0.00003 -0.00002 0.00006 0.00004 2.63798 R25 2.63992 0.00005 -0.00023 0.00020 -0.00002 2.63990 R26 2.06154 0.00001 -0.00008 0.00007 -0.00001 2.06153 R27 2.06548 -0.00001 0.00008 -0.00009 -0.00001 2.06547 R28 2.06573 -0.00001 0.00004 -0.00005 -0.00001 2.06572 R29 2.61785 -0.00001 0.00003 -0.00007 -0.00004 2.61781 R30 2.63009 -0.00003 0.00010 -0.00008 0.00002 2.63011 R31 2.04867 -0.00000 0.00002 -0.00002 0.00000 2.04868 R32 2.59596 -0.00000 0.00004 -0.00003 0.00001 2.59597 R33 2.77831 0.00000 -0.00001 0.00006 0.00004 2.77835 R34 2.62135 0.00002 -0.00003 0.00007 0.00004 2.62139 R35 2.04737 0.00000 -0.00003 0.00004 0.00001 2.04738 R36 2.61964 0.00003 -0.00009 0.00007 -0.00002 2.61962 R37 2.04871 0.00001 -0.00005 0.00006 0.00001 2.04872 R38 2.04312 -0.00002 0.00009 -0.00009 0.00000 2.04312 R39 2.04216 -0.00000 -0.00003 0.00003 -0.00000 2.04215 R40 2.65221 0.00004 -0.00010 0.00011 0.00001 2.65222 R41 2.65135 0.00003 -0.00021 0.00025 0.00004 2.65139 R42 2.04368 -0.00001 0.00007 -0.00008 -0.00000 2.04368 R43 2.61725 0.00001 -0.00001 -0.00003 -0.00004 2.61722 R44 2.05029 -0.00002 0.00008 -0.00008 0.00001 2.05030 R45 2.61902 -0.00002 0.00010 -0.00012 -0.00002 2.61900 R46 2.04876 -0.00001 0.00006 -0.00007 -0.00002 2.04874 R47 2.65155 0.00001 -0.00012 0.00015 0.00003 2.65158 R48 2.04992 -0.00001 0.00001 -0.00000 0.00001 2.04993 R49 2.64938 0.00003 -0.00012 0.00011 -0.00000 2.64938 R50 2.05015 -0.00000 -0.00000 0.00002 0.00002 2.05016 R51 2.70009 -0.00004 0.00017 -0.00018 -0.00002 2.70007 A1 1.56304 -0.00003 0.00012 -0.00011 0.00000 1.56304 A2 1.87023 0.00001 0.00022 -0.00041 -0.00019 1.87004 A3 2.09747 0.00007 0.00036 -0.00018 0.00017 2.09764 A4 1.91018 -0.00005 -0.00027 0.00025 -0.00003 1.91015 A5 2.27507 -0.00002 -0.00006 -0.00005 -0.00011 2.27496 A6 1.95713 -0.00002 0.00010 -0.00008 0.00002 1.95714 A7 1.79338 0.00001 0.00061 -0.00060 0.00001 1.79339 A8 1.79181 -0.00008 0.00063 -0.00063 0.00000 1.79181 A9 1.87351 -0.00004 0.00013 -0.00026 -0.00013 1.87338 A10 1.90447 0.00007 0.00013 -0.00013 0.00000 1.90447 A11 1.93167 0.00000 0.00005 0.00006 0.00011 1.93178 A12 1.91932 -0.00002 0.00043 -0.00036 0.00007 1.91939 A13 1.90821 0.00002 -0.00038 0.00033 -0.00006 1.90816 A14 1.92597 -0.00003 -0.00034 0.00033 -0.00000 1.92597 A15 1.94205 -0.00001 -0.00025 0.00019 -0.00007 1.94198 A16 1.97202 0.00001 0.00028 -0.00026 0.00001 1.97204 A17 1.85484 -0.00001 0.00023 -0.00020 0.00003 1.85487 A18 1.91992 -0.00002 0.00019 -0.00015 0.00004 1.91996 A19 1.89951 0.00001 -0.00024 0.00027 0.00003 1.89954 A20 1.87178 0.00001 -0.00022 0.00018 -0.00004 1.87174 A21 1.94715 0.00008 0.00026 -0.00016 0.00011 1.94726 A22 1.89209 -0.00000 0.00012 0.00000 0.00012 1.89221 A23 1.87727 -0.00004 -0.00013 -0.00004 -0.00017 1.87710 A24 1.89533 -0.00001 -0.00010 0.00012 0.00002 1.89534 A25 1.94526 -0.00003 -0.00016 0.00008 -0.00008 1.94518 A26 1.90576 0.00001 0.00003 -0.00002 0.00001 1.90577 A27 2.14833 0.00001 -0.00044 0.00036 -0.00007 2.14826 A28 2.10578 0.00000 0.00024 -0.00018 0.00006 2.10584 A29 2.02906 -0.00001 0.00020 -0.00018 0.00001 2.02907 A30 1.92530 0.00002 -0.00024 0.00023 -0.00001 1.92528 A31 1.93103 -0.00001 -0.00001 -0.00003 -0.00004 1.93099 A32 1.91998 -0.00001 0.00013 -0.00013 -0.00001 1.91998 A33 1.89958 -0.00000 0.00001 -0.00000 0.00001 1.89959 A34 1.89637 0.00000 0.00006 -0.00002 0.00004 1.89641 A35 1.89081 0.00001 0.00007 -0.00005 0.00001 1.89083 A36 1.98161 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0.00597 D25 -3.14076 0.00000 -0.00010 0.00026 0.00017 -3.14059 D26 0.00746 -0.00002 -0.00005 -0.00023 -0.00028 0.00718 D27 3.14116 -0.00001 -0.00006 0.00012 0.00005 3.14122 D28 -0.00859 0.00003 0.00042 -0.00018 0.00024 -0.00835 D29 3.13836 -0.00000 -0.00009 0.00006 -0.00003 3.13833 D30 -0.91982 0.00002 -0.00048 -0.00003 -0.00050 -0.92033 D31 1.25008 0.00000 -0.00021 -0.00028 -0.00049 1.24959 D32 -2.98506 0.00002 -0.00018 -0.00033 -0.00051 -2.98558 D33 -2.98962 -0.00003 -0.00094 0.00048 -0.00047 -2.99009 D34 -0.81971 -0.00005 -0.00068 0.00022 -0.00046 -0.82017 D35 1.22832 -0.00003 -0.00065 0.00017 -0.00048 1.22785 D36 1.17640 0.00001 -0.00055 0.00008 -0.00047 1.17593 D37 -2.93688 -0.00001 -0.00029 -0.00017 -0.00046 -2.93734 D38 -0.88884 0.00001 -0.00026 -0.00023 -0.00048 -0.88932 D39 1.15820 0.00004 0.00022 0.00037 0.00060 1.15879 D40 -0.92608 0.00001 -0.00001 0.00038 0.00037 -0.92570 D41 -3.02612 0.00002 0.00012 0.00027 0.00039 -3.02572 D42 -3.07434 0.00002 0.00071 -0.00023 0.00048 -3.07385 D43 1.12458 -0.00002 0.00047 -0.00021 0.00026 1.12483 D44 -0.97547 0.00000 0.00061 -0.00033 0.00028 -0.97519 D45 -0.96784 0.00002 0.00029 0.00016 0.00046 -0.96738 D46 -3.05211 -0.00002 0.00005 0.00018 0.00023 -3.05188 D47 1.13103 -0.00000 0.00019 0.00006 0.00025 1.13129 D48 -3.09816 -0.00001 0.00043 0.00022 0.00064 -3.09752 D49 0.04896 -0.00002 0.00063 -0.00000 0.00063 0.04958 D50 1.12484 0.00002 0.00047 0.00030 0.00076 1.12561 D51 -2.01122 0.00002 0.00067 0.00008 0.00075 -2.01047 D52 -0.98829 0.00005 0.00040 0.00032 0.00072 -0.98757 D53 2.15883 0.00005 0.00060 0.00010 0.00070 2.15953 D54 1.12718 0.00000 0.00035 -0.00002 0.00033 1.12751 D55 -0.97571 0.00000 0.00050 -0.00015 0.00036 -0.97536 D56 -3.06423 0.00001 0.00035 0.00002 0.00037 -3.06386 D57 -1.07187 0.00000 0.00003 0.00030 0.00034 -1.07153 D58 3.10843 0.00000 0.00019 0.00017 0.00036 3.10879 D59 1.01992 0.00001 0.00003 0.00034 0.00037 1.02029 D60 -3.11785 -0.00001 0.00033 0.00001 0.00034 -3.11751 D61 1.06244 -0.00001 0.00049 -0.00012 0.00037 1.06281 D62 -1.02607 -0.00000 0.00033 0.00005 0.00038 -1.02569 D63 1.93306 0.00001 -0.00079 0.00003 -0.00076 1.93229 D64 -1.23992 0.00000 -0.00092 0.00018 -0.00074 -1.24066 D65 -2.16818 -0.00000 -0.00077 -0.00004 -0.00081 -2.16898 D66 0.94204 -0.00001 -0.00090 0.00012 -0.00079 0.94125 D67 -0.10500 0.00001 -0.00109 0.00031 -0.00078 -0.10577 D68 3.00522 -0.00000 -0.00122 0.00046 -0.00075 3.00446 D69 -0.00061 0.00001 0.00007 -0.00010 -0.00003 -0.00064 D70 -3.14128 -0.00000 -0.00002 -0.00002 -0.00004 -3.14133 D71 3.13568 0.00001 -0.00012 0.00011 -0.00001 3.13567 D72 -0.00499 0.00000 -0.00021 0.00019 -0.00003 -0.00502 D73 3.14062 0.00000 -0.00012 0.00015 0.00003 3.14065 D74 0.00750 0.00000 0.00002 0.00005 0.00007 0.00757 D75 0.00419 -0.00000 0.00007 -0.00005 0.00002 0.00421 D76 -3.12893 0.00000 0.00021 -0.00016 0.00005 -3.12888 D77 -3.13850 -0.00001 0.00009 -0.00009 -0.00000 -3.13851 D78 0.00308 -0.00001 0.00001 -0.00003 -0.00002 0.00306 D79 0.00219 -0.00000 0.00018 -0.00017 0.00001 0.00220 D80 -3.13941 0.00000 0.00010 -0.00011 -0.00001 -3.13942 D81 -0.00071 -0.00000 0.00009 -0.00008 0.00001 -0.00071 D82 -3.14106 0.00000 -0.00006 0.00006 0.00000 -3.14106 D83 3.13223 -0.00000 -0.00005 0.00002 -0.00003 3.13220 D84 -0.00812 -0.00000 -0.00020 0.00017 -0.00003 -0.00815 D85 0.00130 0.00001 -0.00030 0.00041 0.00011 0.00141 D86 -3.13437 -0.00000 -0.00047 0.00019 -0.00028 -3.13464 D87 3.13846 0.00001 0.00027 -0.00007 0.00020 3.13866 D88 0.00279 -0.00000 0.00010 -0.00028 -0.00018 0.00261 D89 -3.04143 -0.00002 -0.00139 -0.00079 -0.00217 -3.04360 D90 0.10079 -0.00002 -0.00126 -0.00089 -0.00216 0.09864 D91 0.10478 -0.00001 -0.00198 -0.00029 -0.00228 0.10251 D92 -3.03618 -0.00002 -0.00186 -0.00039 -0.00226 -3.03844 D93 -3.14141 -0.00000 0.00018 -0.00018 -0.00000 -3.14141 D94 0.00166 -0.00000 -0.00001 0.00002 0.00002 0.00168 D95 0.00019 -0.00001 0.00025 -0.00024 0.00001 0.00021 D96 -3.13992 -0.00000 0.00007 -0.00004 0.00003 -3.13989 D97 3.14072 0.00000 -0.00031 0.00030 -0.00001 3.14071 D98 -0.00236 0.00000 -0.00012 0.00010 -0.00003 -0.00239 D99 -0.00210 0.00000 -0.00016 0.00016 -0.00000 -0.00210 D100 3.13801 -0.00000 0.00002 -0.00004 -0.00002 3.13799 D101 -3.13619 -0.00000 0.00004 -0.00014 -0.00010 -3.13629 D102 0.01300 -0.00001 -0.00001 -0.00023 -0.00024 0.01276 D103 0.00478 -0.00000 -0.00008 -0.00003 -0.00012 0.00466 D104 -3.12921 -0.00000 -0.00014 -0.00012 -0.00026 -3.12947 D105 3.13723 0.00000 -0.00007 0.00014 0.00007 3.13729 D106 -0.00236 0.00000 -0.00005 0.00010 0.00005 -0.00231 D107 -0.00376 0.00000 0.00005 0.00004 0.00008 -0.00367 D108 3.13984 0.00000 0.00007 0.00000 0.00007 3.13991 D109 -0.00255 0.00000 0.00007 0.00002 0.00009 -0.00246 D110 -3.14046 -0.00000 -0.00001 -0.00001 -0.00002 -3.14048 D111 3.13157 0.00000 0.00012 0.00010 0.00022 3.13180 D112 -0.00635 0.00000 0.00004 0.00008 0.00012 -0.00623 D113 0.00052 -0.00000 0.00000 -0.00002 -0.00002 0.00050 D114 -3.13974 0.00000 -0.00001 -0.00002 -0.00002 -3.13976 D115 3.14008 -0.00000 -0.00002 0.00001 -0.00001 3.14007 D116 -0.00018 0.00000 -0.00003 0.00002 -0.00001 -0.00019 D117 -0.00078 -0.00000 -0.00002 0.00000 -0.00002 -0.00080 D118 -3.14094 -0.00000 -0.00008 -0.00000 -0.00008 -3.14102 D119 3.13715 0.00000 0.00006 0.00002 0.00008 3.13723 D120 -0.00301 -0.00000 -0.00000 0.00002 0.00002 -0.00299 D121 0.00179 0.00000 -0.00001 0.00000 -0.00001 0.00177 D122 -3.14124 0.00000 0.00005 0.00000 0.00005 -3.14119 D123 -3.14114 0.00000 -0.00001 -0.00000 -0.00001 -3.14115 D124 -0.00098 0.00000 0.00005 -0.00000 0.00005 -0.00093 Item Value Threshold Converged? Maximum Force 0.000227 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.012421 0.000006 NO RMS Displacement 0.002195 0.000004 NO Predicted change in Energy=-8.702885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749899 -1.710166 2.573569 2 9 0 -3.568472 -1.122104 1.742029 3 9 0 -7.011330 -1.116341 -1.426459 4 8 0 -0.871216 0.272822 -1.264894 5 7 0 -2.122123 2.043765 0.710187 6 7 0 1.548183 -1.021683 0.238218 7 7 0 -1.814608 2.735891 -0.409068 8 7 0 -3.475418 3.765297 0.715273 9 7 0 8.647456 0.960266 -1.665398 10 6 0 -1.559099 -0.215457 -0.140462 11 6 0 -0.887964 -1.566428 0.265396 12 6 0 -1.431557 0.806023 1.014632 13 6 0 -3.037041 -0.462340 -0.474007 14 6 0 -0.806075 -2.525659 -0.925295 15 6 0 0.476642 -1.385201 0.875736 16 6 0 -3.968451 -0.899520 0.469417 17 6 0 -3.518254 -0.259920 -1.769769 18 6 0 2.650405 -0.970939 1.062511 19 6 0 -5.304379 -1.126329 0.181544 20 6 0 -4.850661 -0.474203 -2.110158 21 6 0 -3.113486 2.669222 1.364058 22 6 0 2.403166 -1.312773 2.369856 23 6 0 -5.722859 -0.904237 -1.122228 24 6 0 3.945667 -0.566145 0.496785 25 6 0 -2.656611 3.756271 -0.362271 26 6 0 5.127257 -0.605348 1.253161 27 6 0 4.011159 -0.126797 -0.834096 28 6 0 6.336627 -0.213771 0.703396 29 6 0 5.215718 0.266439 -1.395487 30 6 0 6.388281 0.226236 -0.627981 31 6 0 7.633744 0.630546 -1.199711 32 1 0 -1.530174 -2.009612 1.032579 33 1 0 -0.372567 1.029838 1.166638 34 1 0 -1.851613 0.414618 1.941027 35 1 0 -0.150627 -2.117539 -1.695960 36 1 0 -1.797031 -2.690691 -1.355903 37 1 0 -0.406767 -3.490389 -0.601582 38 1 0 -1.065931 1.228399 -1.329242 39 1 0 -2.813425 0.068081 -2.525370 40 1 0 -5.989958 -1.463938 0.949537 41 1 0 -5.210851 -0.313668 -3.120031 42 1 0 -3.527321 2.301561 2.292768 43 1 0 3.086102 -1.347445 3.206650 44 1 0 -2.670637 4.515861 -1.131946 45 1 0 5.109396 -0.951205 2.281378 46 1 0 3.099475 -0.097493 -1.420054 47 1 0 7.243959 -0.249119 1.296888 48 1 0 5.254962 0.606139 -2.425085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.751544 4.678955 0.000000 4 O 4.614548 4.273476 6.297370 0.000000 5 N 5.080620 3.630337 6.201279 2.932909 0.000000 6 N 2.562251 5.334013 8.720400 3.128671 4.805296 7 N 5.936350 4.752619 6.548335 2.772929 1.351421 8 N 7.161513 4.994955 6.396880 4.785428 2.189774 9 N 9.352618 12.852071 15.797689 9.551864 11.081571 10 C 3.864141 2.898855 5.673817 1.405684 2.478847 11 C 2.833888 3.092409 6.368717 2.392678 3.841156 12 C 3.676989 2.968701 6.386570 2.407182 1.449680 13 C 5.018536 2.372451 4.138823 2.420075 2.918896 14 C 3.915116 4.088450 6.382987 2.819764 5.028560 15 C 1.750117 4.145194 7.838501 3.024576 4.305670 16 C 5.229477 1.352431 3.591722 3.738327 3.482789 17 C 6.259786 3.616436 3.612880 2.746911 3.661465 18 C 2.538045 6.257718 9.978238 4.400634 5.655934 19 C 6.535820 2.334204 2.345091 4.868546 4.522799 20 C 7.404808 4.111342 2.355477 4.136242 4.662556 21 C 5.963867 3.837190 6.108244 4.204985 1.342217 22 C 1.712515 6.007576 10.152995 5.142674 5.873592 23 C 7.497002 3.590657 1.340784 4.994423 5.001376 24 C 3.979290 7.636884 11.138104 5.197089 6.608725 25 C 7.078517 5.390557 6.621058 4.017061 2.090101 26 C 4.703760 8.724777 12.441333 6.564562 7.737321 27 C 4.975444 8.067085 11.082659 4.917608 6.686800 28 C 6.078508 10.000740 13.546913 7.487585 8.754825 29 C 6.293163 9.430485 12.305029 6.088338 7.838154 30 C 6.766899 10.323367 13.490354 7.287532 8.804606 31 C 8.191697 11.713892 14.750635 8.512730 10.041008 32 H 2.768221 2.333592 6.073539 3.304862 4.109039 33 H 3.278263 3.895605 7.443346 2.595009 2.073002 34 H 3.417994 2.312730 6.348738 3.355476 2.059675 35 H 4.382439 4.948972 6.938608 2.533553 5.195459 36 H 4.784248 3.898160 5.447244 3.106095 5.175856 37 H 3.819510 4.593220 7.066596 3.849345 5.940542 38 H 5.211942 4.606548 6.391794 0.977334 2.437137 39 H 6.469823 4.494144 4.498096 2.324412 3.853576 40 H 6.937131 2.570698 2.609479 5.841367 5.226989 41 H 8.360492 5.195249 2.598883 4.755832 5.456033 42 H 5.870896 3.467922 6.136205 4.881356 2.132042 43 H 2.447489 6.817569 11.112031 6.187111 6.697629 44 H 8.012136 6.391595 7.116884 4.610745 3.131386 45 H 4.434705 8.696292 12.676250 7.059887 7.983317 46 H 4.906144 7.450511 10.162011 3.990939 6.032247 47 H 6.777712 10.856745 14.538980 8.525914 9.660488 48 H 7.116698 9.909826 12.426830 6.243973 8.143592 6 7 8 9 10 6 N 0.000000 7 N 5.083966 0.000000 8 N 6.955525 2.254354 0.000000 9 N 7.612592 10.685785 12.668855 0.000000 10 C 3.232429 2.974540 4.500107 10.386603 0.000000 11 C 2.496457 4.452361 5.943450 10.051685 1.562134 12 C 3.580807 2.428588 3.608917 10.430382 1.547233 13 C 4.673800 3.424506 4.413557 11.830921 1.535095 14 C 3.026258 5.382150 7.028015 10.102905 2.553437 15 C 1.298759 4.887121 6.494010 8.872474 2.558359 16 C 5.522828 4.315900 4.697239 12.929708 2.577765 17 C 5.502824 3.705239 4.730713 12.227193 2.548511 18 C 1.377290 5.986859 7.751014 6.865542 4.442727 19 C 6.853596 5.238709 5.249569 14.227396 3.867881 20 C 6.838115 4.734557 5.277094 13.581410 3.844611 21 C 6.051567 2.198978 1.324121 12.264498 3.605700 22 C 2.315083 6.473308 7.942430 7.774391 4.817192 23 C 7.398153 5.388280 5.498359 14.500944 4.333034 24 C 2.454037 6.701103 8.595442 5.395534 5.552613 25 C 6.392943 1.323757 1.353377 11.717411 4.126542 26 C 3.743423 7.881394 9.664258 4.833316 6.841166 27 C 2.831418 6.505012 8.578914 4.834049 5.613979 28 C 4.878350 8.739606 10.588170 3.511336 7.940691 29 C 4.216523 7.516428 9.603810 3.511563 6.906914 30 C 5.072884 8.581007 10.565124 2.592086 7.974560 31 C 6.467732 9.712309 11.700740 1.163268 9.292260 32 H 3.329158 4.967801 6.101986 10.939991 2.143794 33 H 2.959727 2.733669 4.161028 9.454422 2.160353 34 H 4.064619 3.303427 3.919983 11.114607 2.194346 35 H 2.797838 5.289680 7.174681 9.320949 2.832187 36 H 4.064144 5.508594 6.984736 11.068541 2.767796 37 H 3.259081 6.386364 7.987222 10.144900 3.502240 38 H 3.788587 1.918273 4.052348 9.722900 1.934201 39 H 5.277180 3.548743 4.960787 11.527677 2.709523 40 H 7.584533 6.076012 5.807125 15.065476 4.730678 41 H 7.580479 5.308823 5.861676 13.992553 4.714104 42 H 6.405144 3.228304 2.152605 12.872116 4.016203 43 H 3.359004 7.332395 8.683354 7.745389 5.836304 44 H 7.095081 2.103242 2.150172 11.875439 4.960234 45 H 4.106301 8.293070 9.919532 5.634592 7.132703 46 H 2.451632 5.761803 7.918964 5.653242 4.832555 47 H 5.844612 9.689077 11.461189 3.493932 8.919693 48 H 4.845946 7.653691 9.801106 3.494503 7.233668 11 12 13 14 15 11 C 0.000000 12 C 2.546640 0.000000 13 C 2.526709 2.530290 0.000000 14 C 1.531201 3.905721 3.072158 0.000000 15 C 1.505824 2.908948 3.875493 2.487915 0.000000 16 C 3.158447 3.105152 1.395958 3.819708 4.489970 17 C 3.573133 3.639152 1.396975 3.633541 4.921803 18 C 3.675603 4.452225 5.913257 4.279695 2.220753 19 C 4.439082 4.407581 2.451826 4.839211 5.828304 20 C 4.747545 4.805576 2.442611 4.687329 6.174596 21 C 4.909250 2.534264 3.631943 6.127975 5.437447 22 C 3.914668 4.585960 6.197309 4.756925 2.439085 23 C 5.073481 5.089836 2.798050 5.180981 6.531233 24 C 4.941466 5.573648 7.050632 5.333016 3.584493 25 C 5.643863 3.478588 4.237203 6.572984 6.146923 26 C 6.171081 6.713189 8.346216 6.605884 4.730628 27 C 5.223295 5.823324 7.065364 5.382248 4.123095 28 C 7.363167 7.841016 9.450593 7.682164 5.978409 29 C 6.585807 7.091268 8.335963 6.654238 5.508649 30 C 7.546887 8.011504 9.451695 7.708442 6.309150 31 C 8.921476 9.333477 10.751126 9.014848 7.719769 32 H 1.094265 2.817419 2.633344 2.150325 2.107557 33 H 2.796152 1.093004 3.466660 4.147972 2.576470 34 H 2.767833 1.089887 2.829608 4.237237 3.129691 35 H 2.166634 4.187518 3.544607 1.090916 2.746525 36 H 2.172321 4.240285 2.698317 1.093002 3.442979 37 H 2.164446 4.703350 4.012941 1.093134 2.719319 38 H 3.222670 2.409529 2.734100 3.784660 3.751315 39 H 3.763959 3.871140 2.130596 3.649271 4.950160 40 H 5.148680 5.092738 3.427739 5.613813 6.467500 41 H 5.631862 5.712461 3.427681 5.395537 7.032916 42 H 5.102723 2.874455 3.941391 6.408055 5.624226 43 H 4.948952 5.463663 7.198856 5.797431 3.499124 44 H 6.490356 4.461615 5.034841 7.287132 6.982742 45 H 6.356965 6.890324 8.613685 6.910460 4.860719 46 H 4.571453 5.222479 6.219723 4.625376 3.715925 47 H 8.302255 8.744002 10.434581 8.655852 6.874927 48 H 7.049416 7.522044 8.585201 6.985248 6.139478 16 17 18 19 20 16 C 0.000000 17 C 2.371860 0.000000 18 C 6.645759 6.824933 0.000000 19 C 1.385286 2.783619 8.004926 0.000000 20 C 2.759238 1.391795 8.159570 2.425495 0.000000 21 C 3.777204 4.308663 6.823793 4.539224 4.996906 22 C 6.661827 7.301246 1.373728 8.014344 8.566897 23 C 2.368819 2.386365 8.653849 1.387181 1.386241 24 C 7.921183 7.806481 1.470240 9.272353 9.174965 25 C 4.908057 4.342034 7.248512 5.580877 5.076009 26 C 9.134150 9.165276 2.510936 10.499468 10.530336 27 C 8.122217 7.588495 2.482205 9.423897 8.959960 28 C 10.330519 10.160577 3.780277 11.688375 11.538601 29 C 9.443849 8.757819 3.762139 10.728433 10.118859 30 C 10.475376 9.983960 4.273489 11.798435 11.357873 31 C 11.821084 11.202007 5.702286 13.129719 12.566215 32 H 2.737636 3.855780 4.307781 3.968511 4.822853 33 H 4.139918 4.492360 3.626612 5.471950 5.749161 34 H 2.893717 4.123433 4.791630 4.170359 5.118241 35 H 4.555020 3.846701 4.095075 5.573929 4.996243 36 H 3.354869 3.007082 5.346585 4.136721 3.847906 37 H 4.532685 4.634862 4.296876 5.494422 5.578654 38 H 4.023411 2.902248 4.936469 5.078550 4.222898 39 H 3.352474 1.084113 6.618602 3.867668 2.148675 40 H 2.153039 3.866990 8.655154 1.083426 3.411643 41 H 3.843295 2.165868 8.928887 3.401406 1.084137 42 H 3.710273 4.802652 7.098386 4.400640 5.370461 43 H 7.580224 8.340562 2.220117 8.921902 9.592873 44 H 5.794397 4.892172 7.951987 6.363659 5.532643 45 H 9.257061 9.556464 2.744569 10.624815 10.895681 46 H 7.359954 6.628953 2.669776 8.616751 7.988919 47 H 11.261698 11.190608 4.655823 12.628312 12.567357 48 H 9.783481 8.840182 4.629710 11.013430 10.168084 21 22 23 24 25 21 C 0.000000 22 C 6.877599 0.000000 23 C 5.075436 8.854029 0.000000 24 C 7.813540 2.538732 9.808971 0.000000 25 C 2.090603 7.665576 5.630252 7.937967 0.000000 26 C 8.868199 3.027892 11.111113 1.403495 9.067631 27 C 7.963050 3.775909 9.769265 1.403053 7.730458 28 C 9.902159 4.411010 12.216417 2.425602 9.888134 29 C 9.097477 4.958041 11.004437 2.426297 8.672947 30 C 10.010993 5.218881 12.173823 2.803450 9.712971 31 C 11.235305 6.623991 13.444717 4.232267 10.787162 32 H 4.950580 4.212487 4.841866 5.688190 6.038201 33 H 3.199874 3.826258 6.132306 4.652205 3.871415 34 H 2.647350 4.612040 5.109741 6.054435 4.137614 35 H 6.407443 4.868301 5.731583 4.898425 6.523827 36 H 6.153041 5.781141 4.319508 6.397244 6.579475 37 H 7.009343 4.633268 5.934652 5.357359 7.591650 38 H 3.677271 5.672346 5.126205 5.627688 3.139336 39 H 4.688669 7.285795 3.373280 7.431082 4.278589 40 H 5.052617 8.513794 2.162595 9.986374 6.331084 41 H 5.779587 9.439826 2.145260 9.848194 5.540197 42 H 1.081174 6.945504 5.172980 8.203343 3.150167 43 H 7.613387 1.080661 9.825142 2.948331 8.471355 44 H 3.136275 8.484047 6.220419 8.500295 1.081468 45 H 9.031321 2.731711 11.354492 2.165019 9.458333 46 H 7.348937 4.040442 8.864148 2.147079 7.007348 47 H 10.760943 5.071084 13.206804 3.408724 10.808202 48 H 9.415139 5.899697 11.157564 3.409666 8.761935 26 27 28 29 30 26 C 0.000000 27 C 2.414815 0.000000 28 C 1.384973 2.789130 0.000000 29 C 2.789834 1.385914 2.427415 0.000000 30 C 2.412553 2.412017 1.403153 1.401993 0.000000 31 C 3.718400 3.718921 2.452998 2.453111 1.428818 32 H 6.807496 6.142950 8.075887 7.522165 8.393950 33 H 5.738413 4.955582 6.839184 6.194852 7.040987 34 H 7.086474 6.508957 8.305051 7.816741 8.633142 35 H 6.232182 4.693221 7.173959 5.879736 7.027885 36 H 7.687759 6.370315 8.748270 7.610837 8.719958 37 H 6.510681 5.557507 7.610030 6.808552 7.745107 38 H 6.956077 5.278121 7.810847 6.355223 7.553898 39 H 8.819594 7.033727 9.707101 8.110679 9.396621 40 H 11.154454 10.246542 12.392263 11.578451 12.592302 41 H 11.228819 9.502941 12.164407 10.584135 11.876097 42 H 9.188723 8.514862 10.302935 9.704930 10.543098 43 H 2.921154 4.321266 4.256455 5.321612 5.299553 44 H 9.629261 8.141828 10.337731 8.962233 10.035878 45 H 1.084972 3.404695 2.130711 3.874699 3.389142 46 H 3.393509 1.084146 3.873204 2.147448 3.398297 47 H 2.146913 3.873893 1.084774 3.410050 2.159460 48 H 3.874727 2.148369 3.410226 1.084900 2.158314 31 32 33 34 35 31 C 0.000000 32 H 9.794434 0.000000 33 H 8.358233 3.255193 0.000000 34 H 9.994141 2.608733 1.779256 0.000000 35 H 8.270107 3.059366 4.260247 4.746877 0.000000 36 H 9.999727 2.497985 4.715363 4.529423 1.776173 37 H 9.054816 2.474920 4.853888 4.878680 1.774257 38 H 8.721155 4.034655 2.597998 3.460375 3.488204 39 H 10.545951 4.315384 4.529203 4.581907 3.543353 40 H 13.950319 4.493811 6.149889 4.651659 6.443884 41 H 13.021628 5.802395 6.602237 6.117940 5.557679 42 H 11.813513 4.915575 3.583004 2.547994 6.844009 43 H 6.633967 5.145391 4.666425 5.393301 5.924951 44 H 11.012744 6.969047 4.766231 5.189813 7.118325 45 H 4.581730 6.838392 5.934568 7.101898 6.696819 46 H 4.597629 5.577209 4.474028 6.006030 3.836649 47 H 2.675584 8.952909 7.724258 9.142477 8.193169 48 H 2.675957 8.052059 6.689475 8.342842 6.096756 36 37 38 39 40 36 H 0.000000 37 H 1.772386 0.000000 38 H 3.986789 4.819850 0.000000 39 H 3.164101 4.706981 2.414704 0.000000 40 H 4.939697 6.138770 6.057026 4.951003 0.000000 41 H 4.518468 6.285966 4.771296 2.499401 4.300176 42 H 6.421003 7.187615 4.508778 5.358408 4.695512 43 H 6.816611 5.594191 6.666983 8.346507 9.353234 44 H 7.262763 8.337052 3.663524 4.663128 7.149018 45 H 7.997147 6.722125 7.478095 9.322813 11.190726 46 H 5.541170 4.947260 4.372281 6.017601 9.492098 47 H 9.733348 8.523123 8.839337 10.763885 13.294096 48 H 7.857662 7.222318 6.445290 8.086929 11.921473 41 42 43 44 45 41 H 0.000000 42 H 6.242763 0.000000 43 H 10.484990 7.608402 0.000000 44 H 5.807712 4.167217 9.292029 0.000000 45 H 11.665726 9.228949 2.259835 10.102895 0.000000 46 H 8.485174 7.965861 4.792594 7.393255 4.297581 47 H 13.214977 11.113875 4.705453 11.265144 2.453263 48 H 10.529114 10.112423 6.343255 8.931587 4.959566 46 47 48 46 H 0.000000 47 H 4.957974 0.000000 48 H 2.480183 4.305886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740895 0.0624799 0.0595111 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1110765203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000076 0.000018 -0.000113 Rot= 1.000000 -0.000031 -0.000008 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1347 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3500 3071. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20774245 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 0.000047543 -0.000035749 0.000103443 2 9 0.000000311 0.000003042 0.000009593 3 9 0.000028652 0.000002032 -0.000001238 4 8 -0.000045887 -0.000054364 0.000001978 5 7 0.000044866 -0.000055511 -0.000056139 6 7 -0.000032656 0.000002216 -0.000046332 7 7 -0.000038344 -0.000037169 0.000033331 8 7 -0.000093763 0.000064605 0.000036766 9 7 0.000078856 0.000012311 -0.000009499 10 6 0.000035847 0.000066675 -0.000085116 11 6 -0.000003866 -0.000035647 0.000056859 12 6 0.000006976 -0.000004931 0.000059406 13 6 0.000011169 -0.000032265 0.000118026 14 6 0.000005067 0.000021684 0.000013974 15 6 0.000004779 0.000034383 -0.000108550 16 6 0.000009114 0.000027390 -0.000075950 17 6 -0.000040329 -0.000007605 -0.000044389 18 6 0.000049441 -0.000006050 0.000023939 19 6 0.000016979 -0.000009069 0.000018693 20 6 0.000063437 0.000027234 -0.000014564 21 6 -0.000002713 0.000053348 -0.000022933 22 6 -0.000048723 -0.000002022 -0.000034954 23 6 -0.000070586 -0.000010419 0.000021155 24 6 -0.000034912 0.000004799 0.000003285 25 6 0.000049083 -0.000016125 0.000041147 26 6 -0.000017857 -0.000019572 0.000047000 27 6 0.000017870 -0.000005891 -0.000012402 28 6 0.000067859 0.000006921 0.000002413 29 6 -0.000018632 0.000017161 -0.000058261 30 6 0.000025229 -0.000009609 0.000035165 31 6 -0.000126502 -0.000010218 0.000000235 32 1 -0.000009652 0.000021519 -0.000022407 33 1 -0.000002650 -0.000009080 0.000009776 34 1 0.000004063 0.000002306 -0.000008256 35 1 0.000006956 -0.000002565 -0.000019669 36 1 0.000006952 0.000004154 0.000004877 37 1 -0.000000839 0.000007678 0.000001453 38 1 0.000021806 0.000002001 0.000006874 39 1 -0.000008132 -0.000000332 -0.000004358 40 1 -0.000003007 -0.000000061 0.000000558 41 1 -0.000004908 0.000002926 -0.000003608 42 1 0.000013949 -0.000017922 -0.000020264 43 1 -0.000011282 -0.000009767 0.000003132 44 1 -0.000001098 -0.000005321 0.000013080 45 1 0.000007739 0.000014355 -0.000024727 46 1 0.000005453 0.000003043 0.000002329 47 1 -0.000010873 -0.000003389 -0.000003521 48 1 -0.000002785 -0.000001133 0.000008649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126502 RMS 0.000035231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086044 RMS 0.000019336 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= -5.93D-07 DEPred=-8.70D-07 R= 6.81D-01 Trust test= 6.81D-01 RLast= 9.46D-03 DXMaxT set to 3.58D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00174 0.00343 0.00394 0.00695 0.00728 Eigenvalues --- 0.00974 0.01157 0.01271 0.01485 0.01601 Eigenvalues --- 0.01686 0.01726 0.01775 0.01789 0.01979 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02156 Eigenvalues --- 0.02168 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02227 0.02235 0.02261 0.02266 Eigenvalues --- 0.02273 0.02382 0.02499 0.02506 0.02580 Eigenvalues --- 0.02879 0.03204 0.03833 0.04802 0.04939 Eigenvalues --- 0.05248 0.05543 0.05608 0.05681 0.05832 Eigenvalues --- 0.06580 0.07615 0.08164 0.09337 0.12807 Eigenvalues --- 0.14595 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16016 0.16067 0.16079 0.16253 0.17066 Eigenvalues --- 0.17343 0.18748 0.19151 0.21955 0.22288 Eigenvalues --- 0.22583 0.23110 0.23336 0.23676 0.24140 Eigenvalues --- 0.24176 0.24629 0.24797 0.24943 0.24999 Eigenvalues --- 0.25005 0.25097 0.25212 0.25651 0.25897 Eigenvalues --- 0.26594 0.27563 0.28735 0.29223 0.29847 Eigenvalues --- 0.31191 0.31733 0.33106 0.33725 0.34402 Eigenvalues --- 0.34449 0.34458 0.34538 0.34788 0.35079 Eigenvalues --- 0.35384 0.35399 0.35464 0.35469 0.35495 Eigenvalues --- 0.35525 0.35607 0.35771 0.35848 0.35958 Eigenvalues --- 0.36380 0.39801 0.41188 0.41586 0.42287 Eigenvalues --- 0.42847 0.43065 0.44577 0.45577 0.46012 Eigenvalues --- 0.46587 0.46630 0.47357 0.47489 0.47510 Eigenvalues --- 0.48000 0.48129 0.48486 0.49260 0.52238 Eigenvalues --- 0.52820 0.53599 0.55229 0.56504 0.60515 Eigenvalues --- 0.62497 0.65114 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.60426178D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85330 0.14738 0.32859 -0.21875 -0.13220 RFO-DIIS coefs: -0.03123 0.04662 -0.00635 0.01264 Iteration 1 RMS(Cart)= 0.00140302 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30724 0.00009 -0.00003 0.00022 0.00019 3.30743 R2 3.23619 -0.00004 0.00013 -0.00016 -0.00004 3.23615 R3 2.55572 0.00001 0.00006 -0.00002 0.00003 2.55576 R4 2.53371 -0.00003 -0.00008 0.00001 -0.00007 2.53364 R5 2.65636 -0.00004 0.00002 -0.00009 -0.00007 2.65629 R6 1.84689 -0.00000 0.00003 -0.00003 -0.00000 1.84689 R7 2.55381 -0.00007 0.00014 -0.00021 -0.00007 2.55374 R8 2.73950 0.00001 0.00002 -0.00004 -0.00002 2.73948 R9 2.53642 0.00005 -0.00004 0.00011 0.00007 2.53649 R10 2.45430 0.00000 -0.00008 0.00006 -0.00002 2.45428 R11 2.60270 0.00004 -0.00003 0.00008 0.00005 2.60275 R12 2.50154 0.00002 -0.00001 0.00002 0.00001 2.50155 R13 2.50223 0.00001 0.00001 -0.00003 -0.00002 2.50220 R14 2.55751 0.00002 -0.00006 0.00009 0.00003 2.55754 R15 2.19826 0.00008 -0.00004 0.00007 0.00003 2.19829 R16 2.95201 -0.00001 0.00018 -0.00012 0.00007 2.95207 R17 2.92385 0.00003 0.00002 0.00003 0.00005 2.92390 R18 2.90091 -0.00001 -0.00008 0.00011 0.00003 2.90094 R19 2.89355 -0.00002 0.00001 -0.00003 -0.00002 2.89353 R20 2.84560 -0.00002 0.00004 -0.00007 -0.00002 2.84557 R21 2.06786 -0.00002 0.00004 -0.00007 -0.00003 2.06783 R22 2.06548 -0.00000 -0.00000 0.00000 0.00000 2.06548 R23 2.05959 -0.00001 0.00006 -0.00008 -0.00003 2.05956 R24 2.63798 -0.00005 -0.00002 -0.00002 -0.00005 2.63793 R25 2.63990 0.00005 -0.00006 0.00012 0.00007 2.63997 R26 2.06153 0.00002 -0.00004 0.00006 0.00002 2.06155 R27 2.06547 -0.00001 0.00003 -0.00005 -0.00003 2.06545 R28 2.06572 -0.00000 0.00001 -0.00002 -0.00001 2.06571 R29 2.61781 -0.00000 -0.00002 -0.00001 -0.00003 2.61778 R30 2.63011 -0.00003 0.00001 -0.00006 -0.00004 2.63007 R31 2.04868 -0.00000 0.00001 -0.00001 -0.00000 2.04867 R32 2.59597 0.00000 -0.00002 0.00001 -0.00001 2.59596 R33 2.77835 -0.00001 0.00002 -0.00001 0.00001 2.77836 R34 2.62139 0.00001 0.00003 0.00001 0.00004 2.62143 R35 2.04738 0.00000 -0.00000 0.00001 0.00001 2.04739 R36 2.61962 0.00004 -0.00002 0.00006 0.00005 2.61966 R37 2.04872 0.00001 -0.00000 0.00002 0.00002 2.04874 R38 2.04312 -0.00002 0.00005 -0.00008 -0.00003 2.04309 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65222 0.00003 -0.00006 0.00010 0.00004 2.65226 R41 2.65139 0.00002 -0.00002 0.00008 0.00006 2.65145 R42 2.04368 -0.00001 0.00004 -0.00005 -0.00001 2.04366 R43 2.61722 0.00003 -0.00003 0.00005 0.00001 2.61723 R44 2.05030 -0.00003 0.00005 -0.00009 -0.00004 2.05026 R45 2.61900 -0.00001 0.00000 -0.00004 -0.00004 2.61896 R46 2.04874 -0.00001 0.00001 -0.00003 -0.00002 2.04872 R47 2.65158 0.00001 -0.00002 0.00005 0.00003 2.65161 R48 2.04993 -0.00001 0.00002 -0.00003 -0.00001 2.04992 R49 2.64938 0.00002 -0.00004 0.00008 0.00003 2.64942 R50 2.05016 -0.00001 0.00002 -0.00002 -0.00000 2.05016 R51 2.70007 -0.00004 0.00006 -0.00013 -0.00006 2.70001 A1 1.56304 -0.00003 0.00004 -0.00011 -0.00006 1.56298 A2 1.87004 0.00002 0.00023 -0.00023 -0.00000 1.87004 A3 2.09764 0.00004 0.00014 -0.00004 0.00010 2.09774 A4 1.91015 -0.00003 -0.00012 0.00007 -0.00006 1.91010 A5 2.27496 -0.00001 -0.00000 -0.00002 -0.00002 2.27493 A6 1.95714 -0.00003 0.00013 -0.00015 -0.00002 1.95713 A7 1.79339 0.00001 0.00035 -0.00035 -0.00000 1.79338 A8 1.79181 -0.00008 0.00046 -0.00058 -0.00013 1.79168 A9 1.87338 -0.00002 0.00014 -0.00017 -0.00003 1.87335 A10 1.90447 0.00006 0.00008 0.00017 0.00025 1.90472 A11 1.93178 -0.00001 0.00001 0.00001 0.00002 1.93180 A12 1.91939 -0.00003 0.00017 -0.00034 -0.00017 1.91923 A13 1.90816 0.00002 -0.00022 0.00015 -0.00007 1.90808 A14 1.92597 -0.00001 -0.00017 0.00017 0.00000 1.92597 A15 1.94198 0.00001 -0.00013 0.00013 0.00000 1.94198 A16 1.97204 0.00000 0.00014 -0.00018 -0.00004 1.97200 A17 1.85487 -0.00001 0.00006 -0.00015 -0.00009 1.85478 A18 1.91996 -0.00002 0.00008 -0.00017 -0.00009 1.91988 A19 1.89954 0.00001 -0.00004 0.00013 0.00009 1.89962 A20 1.87174 0.00002 -0.00012 0.00025 0.00013 1.87187 A21 1.94726 0.00003 0.00014 -0.00008 0.00006 1.94732 A22 1.89221 0.00000 0.00005 0.00005 0.00010 1.89231 A23 1.87710 -0.00002 -0.00005 -0.00005 -0.00010 1.87700 A24 1.89534 -0.00000 -0.00009 0.00012 0.00003 1.89538 A25 1.94518 -0.00001 -0.00011 0.00003 -0.00008 1.94510 A26 1.90577 0.00000 0.00006 -0.00008 -0.00002 1.90576 A27 2.14826 0.00003 -0.00013 0.00021 0.00008 2.14834 A28 2.10584 -0.00001 0.00007 -0.00010 -0.00004 2.10580 A29 2.02907 -0.00001 0.00006 -0.00010 -0.00004 2.02903 A30 1.92528 0.00002 -0.00021 0.00026 0.00005 1.92533 A31 1.93099 -0.00001 0.00001 -0.00004 -0.00002 1.93097 A32 1.91998 -0.00001 0.00007 -0.00013 -0.00005 1.91992 A33 1.89959 -0.00000 0.00004 -0.00002 0.00002 1.89961 A34 1.89641 -0.00000 0.00006 -0.00005 0.00001 1.89642 A35 1.89083 0.00001 0.00004 -0.00004 0.00000 1.89083 A36 1.98161 0.00001 -0.00008 0.00010 0.00002 1.98162 A37 2.10872 -0.00001 0.00009 -0.00009 0.00000 2.10873 A38 2.19248 -0.00000 -0.00002 -0.00001 -0.00002 2.19245 A39 2.08306 -0.00001 -0.00005 0.00005 -0.00001 2.08306 A40 2.04183 -0.00001 0.00009 -0.00013 -0.00004 2.04179 A41 2.15829 0.00002 -0.00004 0.00009 0.00005 2.15834 A42 2.13449 0.00001 -0.00004 0.00006 0.00002 2.13450 A43 2.05597 0.00001 -0.00010 0.00008 -0.00002 2.05596 A44 2.09269 -0.00001 0.00014 -0.00014 0.00000 2.09269 A45 2.00024 -0.00000 -0.00002 0.00001 -0.00001 2.00023 A46 2.07704 0.00000 -0.00005 0.00007 0.00002 2.07705 A47 2.20590 -0.00000 0.00007 -0.00008 -0.00000 2.20589 A48 2.04882 -0.00000 0.00002 -0.00002 0.00001 2.04883 A49 2.11059 0.00000 0.00002 0.00001 0.00003 2.11061 A50 2.12378 -0.00000 -0.00004 0.00001 -0.00003 2.12375 A51 2.06667 0.00000 0.00003 -0.00001 0.00001 2.06668 A52 2.12125 0.00000 0.00003 -0.00000 0.00002 2.12128 A53 2.09526 -0.00000 -0.00006 0.00002 -0.00004 2.09522 A54 1.92722 0.00006 -0.00019 0.00029 0.00010 1.92733 A55 2.14445 -0.00005 0.00009 -0.00022 -0.00013 2.14432 A56 2.21148 -0.00001 0.00010 -0.00007 0.00003 2.21151 A57 1.92272 0.00004 -0.00007 0.00014 0.00008 1.92279 A58 2.10661 -0.00003 0.00011 -0.00017 -0.00007 2.10654 A59 2.25385 -0.00000 -0.00004 0.00003 -0.00001 2.25384 A60 2.06899 0.00002 -0.00001 0.00004 0.00004 2.06903 A61 2.08518 -0.00000 0.00004 -0.00003 0.00001 2.08519 A62 2.12901 -0.00001 -0.00003 -0.00001 -0.00004 2.12897 A63 2.12543 0.00000 0.00006 -0.00008 -0.00002 2.12541 A64 2.08556 -0.00000 -0.00006 0.00005 -0.00000 2.08556 A65 2.07219 0.00000 0.00000 0.00002 0.00002 2.07222 A66 2.00217 0.00005 -0.00049 0.00058 0.00009 2.00225 A67 2.12291 -0.00002 0.00025 -0.00030 -0.00005 2.12286 A68 2.15809 -0.00002 0.00024 -0.00027 -0.00003 2.15806 A69 2.10985 -0.00000 -0.00000 -0.00001 -0.00001 2.10983 A70 2.10108 0.00001 -0.00003 0.00007 0.00004 2.10112 A71 2.07223 -0.00001 0.00003 -0.00006 -0.00003 2.07221 A72 2.11023 0.00001 -0.00005 0.00005 0.00001 2.11024 A73 2.07361 -0.00000 -0.00008 0.00005 -0.00002 2.07358 A74 2.09935 -0.00001 0.00012 -0.00011 0.00002 2.09937 A75 2.09145 -0.00002 0.00006 -0.00011 -0.00004 2.09141 A76 2.09900 0.00000 0.00004 -0.00004 0.00001 2.09901 A77 2.09272 0.00001 -0.00011 0.00014 0.00003 2.09276 A78 2.09096 -0.00002 0.00009 -0.00014 -0.00005 2.09092 A79 2.09983 0.00001 0.00000 0.00001 0.00002 2.09985 A80 2.09239 0.00001 -0.00010 0.00013 0.00003 2.09242 A81 2.09167 0.00003 -0.00011 0.00018 0.00007 2.09174 A82 2.09497 -0.00001 0.00004 -0.00009 -0.00004 2.09492 A83 2.09655 -0.00002 0.00007 -0.00009 -0.00003 2.09652 A84 3.14196 -0.00006 -0.00026 -0.00048 -0.00075 3.14121 A85 3.14106 0.00001 0.00004 0.00048 0.00052 3.14158 D1 0.00649 0.00001 0.00012 0.00020 0.00032 0.00681 D2 3.12028 0.00000 -0.00001 0.00010 0.00008 3.12036 D3 -0.00420 -0.00001 0.00005 -0.00034 -0.00029 -0.00449 D4 3.13239 -0.00000 0.00012 -0.00010 0.00002 3.13242 D5 -2.80322 0.00002 -0.00082 0.00076 -0.00006 -2.80328 D6 -0.72385 0.00000 -0.00049 0.00035 -0.00014 -0.72399 D7 1.39881 0.00001 -0.00065 0.00069 0.00004 1.39885 D8 3.11201 0.00002 0.00041 0.00049 0.00090 3.11291 D9 -0.00107 0.00002 0.00012 0.00026 0.00038 -0.00069 D10 -0.98224 -0.00002 0.00040 -0.00044 -0.00005 -0.98229 D11 1.10411 0.00000 0.00040 -0.00030 0.00010 1.10421 D12 -3.12046 -0.00001 0.00048 -0.00039 0.00008 -3.12038 D13 2.12407 -0.00001 0.00075 -0.00015 0.00059 2.12466 D14 -2.07276 0.00001 0.00075 -0.00001 0.00074 -2.07202 D15 -0.01414 0.00000 0.00082 -0.00010 0.00072 -0.01342 D16 -0.00409 -0.00001 -0.00009 -0.00006 -0.00015 -0.00425 D17 -3.13847 -0.00001 -0.00010 -0.00012 -0.00022 -3.13869 D18 -3.11335 -0.00001 -0.00041 -0.00033 -0.00074 -3.11409 D19 0.03546 -0.00002 -0.00043 -0.00038 -0.00081 0.03465 D20 -0.00682 -0.00001 -0.00026 -0.00000 -0.00026 -0.00708 D21 -3.11904 -0.00000 -0.00012 0.00011 -0.00001 -3.11905 D22 0.00353 0.00000 0.00030 -0.00027 0.00003 0.00356 D23 -3.13406 0.00000 0.00003 0.00003 0.00006 -3.13400 D24 0.00597 -0.00002 -0.00013 -0.00038 -0.00050 0.00547 D25 -3.14059 -0.00000 -0.00002 0.00002 0.00000 -3.14059 D26 0.00718 -0.00000 0.00001 -0.00016 -0.00014 0.00704 D27 3.14122 -0.00000 0.00003 -0.00010 -0.00008 3.14114 D28 -0.00835 0.00002 0.00008 0.00034 0.00042 -0.00793 D29 3.13833 -0.00000 -0.00004 -0.00006 -0.00010 3.13823 D30 -0.92033 0.00002 -0.00040 0.00004 -0.00036 -0.92069 D31 1.24959 0.00000 -0.00029 -0.00022 -0.00050 1.24909 D32 -2.98558 0.00002 -0.00032 -0.00010 -0.00042 -2.98600 D33 -2.99009 -0.00002 -0.00068 0.00012 -0.00055 -2.99064 D34 -0.82017 -0.00004 -0.00056 -0.00013 -0.00069 -0.82086 D35 1.22785 -0.00002 -0.00059 -0.00001 -0.00061 1.22724 D36 1.17593 0.00001 -0.00043 0.00003 -0.00040 1.17553 D37 -2.93734 -0.00001 -0.00031 -0.00023 -0.00054 -2.93788 D38 -0.88932 0.00000 -0.00035 -0.00011 -0.00045 -0.88978 D39 1.15879 0.00002 0.00024 0.00020 0.00043 1.15923 D40 -0.92570 0.00000 0.00015 0.00010 0.00025 -0.92546 D41 -3.02572 0.00001 0.00020 0.00010 0.00030 -3.02543 D42 -3.07385 0.00001 0.00055 -0.00011 0.00044 -3.07341 D43 1.12483 -0.00001 0.00047 -0.00021 0.00026 1.12509 D44 -0.97519 0.00000 0.00051 -0.00021 0.00031 -0.97488 D45 -0.96738 0.00001 0.00028 -0.00003 0.00025 -0.96714 D46 -3.05188 -0.00001 0.00019 -0.00013 0.00006 -3.05182 D47 1.13129 -0.00000 0.00024 -0.00013 0.00011 1.13139 D48 -3.09752 -0.00001 0.00096 -0.00024 0.00072 -3.09680 D49 0.04958 -0.00001 0.00089 -0.00013 0.00076 0.05034 D50 1.12561 0.00000 0.00092 -0.00012 0.00079 1.12640 D51 -2.01047 0.00000 0.00085 -0.00002 0.00083 -2.00964 D52 -0.98757 0.00004 0.00095 0.00009 0.00105 -0.98653 D53 2.15953 0.00004 0.00089 0.00020 0.00108 2.16061 D54 1.12751 0.00000 0.00031 -0.00025 0.00006 1.12757 D55 -0.97536 -0.00000 0.00040 -0.00037 0.00002 -0.97533 D56 -3.06386 0.00000 0.00029 -0.00022 0.00007 -3.06379 D57 -1.07153 0.00001 0.00016 0.00001 0.00017 -1.07136 D58 3.10879 0.00000 0.00024 -0.00011 0.00013 3.10892 D59 1.02029 0.00001 0.00014 0.00004 0.00018 1.02047 D60 -3.11751 -0.00001 0.00029 -0.00028 0.00001 -3.11750 D61 1.06281 -0.00001 0.00037 -0.00040 -0.00003 1.06278 D62 -1.02569 -0.00000 0.00027 -0.00025 0.00002 -1.02567 D63 1.93229 0.00000 -0.00016 0.00023 0.00007 1.93236 D64 -1.24066 -0.00000 -0.00031 0.00011 -0.00020 -1.24085 D65 -2.16898 0.00000 -0.00016 0.00014 -0.00002 -2.16900 D66 0.94125 -0.00000 -0.00031 0.00002 -0.00029 0.94097 D67 -0.10577 0.00001 -0.00024 0.00035 0.00011 -0.10566 D68 3.00446 0.00000 -0.00039 0.00023 -0.00015 3.00431 D69 -0.00064 0.00000 0.00013 -0.00009 0.00004 -0.00060 D70 -3.14133 0.00000 -0.00004 0.00011 0.00007 -3.14126 D71 3.13567 0.00000 0.00020 -0.00019 0.00001 3.13568 D72 -0.00502 0.00000 0.00002 0.00001 0.00003 -0.00499 D73 3.14065 0.00000 -0.00005 0.00003 -0.00002 3.14063 D74 0.00757 0.00000 0.00001 -0.00005 -0.00004 0.00753 D75 0.00421 -0.00000 -0.00011 0.00013 0.00001 0.00422 D76 -3.12888 0.00000 -0.00005 0.00005 -0.00001 -3.12889 D77 -3.13851 -0.00000 -0.00011 0.00008 -0.00002 -3.13853 D78 0.00306 -0.00000 -0.00011 0.00011 0.00000 0.00306 D79 0.00220 -0.00000 0.00007 -0.00011 -0.00005 0.00215 D80 -3.13942 -0.00000 0.00007 -0.00009 -0.00002 -3.13944 D81 -0.00071 -0.00000 0.00012 -0.00016 -0.00004 -0.00075 D82 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14105 D83 3.13220 -0.00000 0.00005 -0.00008 -0.00002 3.13218 D84 -0.00815 0.00000 -0.00006 0.00009 0.00003 -0.00811 D85 0.00141 0.00001 -0.00020 0.00042 0.00021 0.00163 D86 -3.13464 -0.00000 -0.00028 0.00016 -0.00013 -3.13477 D87 3.13866 0.00000 0.00009 0.00009 0.00018 3.13884 D88 0.00261 -0.00000 0.00001 -0.00017 -0.00016 0.00244 D89 -3.04360 -0.00001 -0.00038 -0.00079 -0.00117 -3.04477 D90 0.09864 -0.00002 -0.00029 -0.00096 -0.00125 0.09738 D91 0.10251 -0.00001 -0.00069 -0.00045 -0.00114 0.10137 D92 -3.03844 -0.00001 -0.00060 -0.00062 -0.00122 -3.03966 D93 -3.14141 -0.00000 0.00010 -0.00016 -0.00006 -3.14147 D94 0.00168 0.00000 -0.00006 0.00008 0.00001 0.00169 D95 0.00021 -0.00000 0.00010 -0.00019 -0.00009 0.00012 D96 -3.13989 -0.00000 -0.00007 0.00005 -0.00001 -3.13990 D97 3.14071 0.00000 -0.00019 0.00030 0.00010 3.14082 D98 -0.00239 0.00000 -0.00002 0.00005 0.00003 -0.00236 D99 -0.00210 0.00000 -0.00008 0.00013 0.00005 -0.00205 D100 3.13799 -0.00000 0.00009 -0.00012 -0.00003 3.13796 D101 -3.13629 -0.00000 0.00005 -0.00017 -0.00012 -3.13641 D102 0.01276 -0.00001 0.00004 -0.00026 -0.00022 0.01254 D103 0.00466 -0.00000 -0.00004 -0.00001 -0.00004 0.00462 D104 -3.12947 -0.00000 -0.00004 -0.00009 -0.00014 -3.12961 D105 3.13729 0.00000 -0.00006 0.00016 0.00010 3.13740 D106 -0.00231 0.00000 -0.00006 0.00015 0.00009 -0.00222 D107 -0.00367 0.00000 0.00002 0.00000 0.00002 -0.00365 D108 3.13991 -0.00000 0.00003 -0.00002 0.00001 3.13992 D109 -0.00246 0.00000 0.00003 0.00001 0.00004 -0.00242 D110 -3.14048 -0.00000 -0.00000 -0.00001 -0.00001 -3.14049 D111 3.13180 0.00000 0.00004 0.00010 0.00013 3.13193 D112 -0.00623 0.00000 0.00001 0.00008 0.00009 -0.00614 D113 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D114 -3.13976 -0.00000 0.00000 -0.00002 -0.00001 -3.13977 D115 3.14007 0.00000 -0.00001 0.00002 0.00001 3.14008 D116 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D117 -0.00080 -0.00000 -0.00001 -0.00000 -0.00001 -0.00081 D118 -3.14102 0.00000 -0.00005 0.00002 -0.00003 -3.14105 D119 3.13723 0.00000 0.00002 0.00001 0.00003 3.13727 D120 -0.00299 0.00000 -0.00001 0.00003 0.00002 -0.00297 D121 0.00177 -0.00000 -0.00001 0.00000 -0.00001 0.00177 D122 -3.14119 -0.00000 0.00003 -0.00002 0.00001 -3.14118 D123 -3.14115 0.00000 -0.00001 0.00002 0.00001 -3.14114 D124 -0.00093 0.00000 0.00003 -0.00001 0.00002 -0.00091 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.006597 0.000006 NO RMS Displacement 0.001403 0.000004 NO Predicted change in Energy=-2.868248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750203 -1.709657 2.573799 2 9 0 -3.569522 -1.120434 1.741836 3 9 0 -7.010600 -1.116933 -1.428561 4 8 0 -0.870824 0.273332 -1.264358 5 7 0 -2.123081 2.043651 0.711262 6 7 0 1.548232 -1.021560 0.238149 7 7 0 -1.815742 2.736463 -0.407571 8 7 0 -3.476325 3.765347 0.717741 9 7 0 8.648058 0.958277 -1.666029 10 6 0 -1.559053 -0.215075 -0.140238 11 6 0 -0.887927 -1.566063 0.265709 12 6 0 -1.432094 0.806049 1.015271 13 6 0 -3.036854 -0.462167 -0.474337 14 6 0 -0.806023 -2.525353 -0.924924 15 6 0 0.476733 -1.384783 0.875882 16 6 0 -3.968787 -0.898706 0.468831 17 6 0 -3.517396 -0.260618 -1.770523 18 6 0 2.650547 -0.970659 1.062349 19 6 0 -5.304541 -1.125753 0.180407 20 6 0 -4.849600 -0.475114 -2.111485 21 6 0 -3.114382 2.668764 1.365636 22 6 0 2.403375 -1.312100 2.369802 23 6 0 -5.722357 -0.904528 -1.123746 24 6 0 3.945799 -0.566087 0.496425 25 6 0 -2.657417 3.757073 -0.359751 26 6 0 5.127213 -0.603859 1.253185 27 6 0 4.011471 -0.128517 -0.835067 28 6 0 6.336603 -0.212657 0.703180 29 6 0 5.216018 0.264345 -1.396701 30 6 0 6.388393 0.225548 -0.628805 31 6 0 7.633840 0.629483 -1.200751 32 1 0 -1.530175 -2.009095 1.032923 33 1 0 -0.373214 1.030113 1.167674 34 1 0 -1.852272 0.414117 1.941371 35 1 0 -0.150508 -2.117347 -1.695607 36 1 0 -1.796966 -2.690361 -1.355535 37 1 0 -0.406798 -3.490066 -0.601085 38 1 0 -1.065622 1.228891 -1.328721 39 1 0 -2.812157 0.066882 -2.525957 40 1 0 -5.990540 -1.462866 0.948250 41 1 0 -5.209263 -0.315276 -3.121666 42 1 0 -3.528155 2.300355 2.294060 43 1 0 3.086398 -1.346685 3.206530 44 1 0 -2.671431 4.517186 -1.128898 45 1 0 5.109213 -0.948192 2.281890 46 1 0 3.099917 -0.100327 -1.421262 47 1 0 7.243793 -0.246872 1.296949 48 1 0 5.255414 0.602648 -2.426753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438397 0.000000 3 F 8.752159 4.678938 0.000000 4 O 4.614263 4.273495 6.297353 0.000000 5 N 5.080564 3.628458 6.201289 2.933471 0.000000 6 N 2.562341 5.335003 8.720128 3.128275 4.806027 7 N 5.936381 4.750931 6.548102 2.773800 1.351382 8 N 7.161296 4.992826 6.397997 4.786598 2.189874 9 N 9.352547 12.853165 15.797357 9.551942 11.083636 10 C 3.864252 2.898942 5.673843 1.405648 2.478916 11 C 2.833967 3.093298 6.368627 2.392650 3.841114 12 C 3.676984 2.967799 6.386698 2.407389 1.449670 13 C 5.018882 2.372441 4.138831 2.420079 2.918861 14 C 3.915133 4.089295 6.382326 2.819938 5.028672 15 C 1.750215 4.146316 7.838519 3.024216 4.305844 16 C 5.230430 1.352449 3.591706 3.738314 3.481791 17 C 6.259813 3.616445 3.612851 2.746935 3.662381 18 C 2.538092 6.258866 9.978167 4.400129 5.656576 19 C 6.536757 2.334177 2.345101 4.868535 4.522015 20 C 7.404983 4.111340 2.355470 4.136237 4.663259 21 C 5.963661 3.834932 6.108974 4.205772 1.342255 22 C 1.712497 6.008875 10.153256 5.142090 5.873723 23 C 7.497607 3.590665 1.340745 4.994448 5.001381 24 C 3.979330 7.637958 11.137850 5.196618 6.609704 25 C 7.078328 5.388754 6.621819 4.018293 2.090071 26 C 4.703725 8.725757 12.441123 6.563835 7.737555 27 C 4.975565 8.068196 11.082205 4.917578 6.688959 28 C 6.078494 10.001708 13.546582 7.486948 8.755412 29 C 6.293255 9.431529 12.304436 6.088287 7.840396 30 C 6.766896 10.324325 13.489807 7.287142 8.806047 31 C 8.191658 11.714792 14.749966 8.512355 10.042568 32 H 2.768409 2.334783 6.073707 3.304802 4.108497 33 H 3.278047 3.894984 7.443463 2.595209 2.073067 34 H 3.418079 2.311624 6.348929 3.355557 2.059583 35 H 4.382388 4.949697 6.937795 2.533806 5.195956 36 H 4.784299 3.898761 5.446374 3.106369 5.175797 37 H 3.819477 4.594264 7.065882 3.849470 5.940531 38 H 5.211713 4.606209 6.391840 0.977334 2.437947 39 H 6.469468 4.494150 4.498069 2.324442 3.855131 40 H 6.938367 2.570674 2.609488 5.841362 5.225808 41 H 8.360494 5.195256 2.598860 4.755850 5.457142 42 H 5.870502 3.465322 6.137034 4.881861 2.131989 43 H 2.447428 6.818929 11.112436 6.186509 6.697717 44 H 8.011936 6.389870 7.117688 4.612031 3.131334 45 H 4.434638 8.697228 12.676191 7.058954 7.982736 46 H 4.906283 7.451660 10.161502 3.991369 6.035231 47 H 6.777669 10.857661 14.538677 8.525134 9.660634 48 H 7.116825 9.910885 12.426120 6.244229 8.146521 6 7 8 9 10 6 N 0.000000 7 N 5.084881 0.000000 8 N 6.956340 2.254433 0.000000 9 N 7.612699 10.688160 12.671333 0.000000 10 C 3.232463 2.974715 4.500647 10.387007 0.000000 11 C 2.496420 4.452626 5.943742 10.051811 1.562169 12 C 3.581399 2.428613 3.608996 10.431779 1.547261 13 C 4.673711 3.424442 4.414301 11.831102 1.535113 14 C 3.025995 5.382740 7.028639 10.102701 2.553462 15 C 1.298747 4.887470 6.494268 8.872530 2.558348 16 C 5.523206 4.314874 4.696580 12.930228 2.577815 17 C 5.502216 3.706179 4.733027 12.226811 2.548531 18 C 1.377315 5.987583 7.751585 6.865492 4.442731 19 C 6.853808 5.237761 5.249186 14.227703 3.867923 20 C 6.837516 4.735170 5.279385 13.580862 3.844623 21 C 6.052247 2.198934 1.324109 12.266693 3.606000 22 C 2.315087 6.473454 7.942333 7.774227 4.817116 23 C 7.397968 5.388076 5.499406 14.500792 4.333098 24 C 2.454076 6.702194 8.596408 5.395473 5.552652 25 C 6.393770 1.323763 1.353392 11.719786 4.127050 26 C 3.743512 7.881655 9.664240 4.833055 6.840975 27 C 2.831407 6.507478 8.581404 4.834207 5.614359 28 C 4.878429 8.740240 10.588592 3.510992 7.940576 29 C 4.216508 7.519002 9.606493 3.511834 6.907252 30 C 5.072874 8.582626 10.566742 2.592067 7.974632 31 C 6.467689 9.714067 11.702565 1.163283 9.292322 32 H 3.329186 4.967584 6.101722 10.940113 2.143746 33 H 2.960630 2.733846 4.160919 9.456129 2.160403 34 H 4.065165 3.303354 3.919892 11.116042 2.194301 35 H 2.797477 5.290700 7.175750 9.320682 2.832279 36 H 4.063874 5.509030 6.985334 11.068311 2.767777 37 H 3.258831 6.386880 7.987636 10.144569 3.502234 38 H 3.788383 1.919367 4.053777 9.723302 1.934167 39 H 5.276171 3.550643 4.964004 11.526951 2.709506 40 H 7.584990 6.074665 5.805913 15.066019 4.730736 41 H 7.579639 5.309935 5.864776 13.991646 4.714126 42 H 6.405591 3.228213 2.152596 12.874146 4.016286 43 H 3.359010 7.332448 8.683103 7.745110 5.836233 44 H 7.095920 2.103210 2.150161 11.877928 4.960759 45 H 4.106440 8.292459 9.918442 5.634191 7.132317 46 H 2.451539 5.765297 7.922483 5.653532 4.833239 47 H 5.844708 9.689213 11.460991 3.493363 8.919452 48 H 4.845921 7.657121 9.804784 3.495026 7.234209 11 12 13 14 15 11 C 0.000000 12 C 2.546543 0.000000 13 C 2.526687 2.530328 0.000000 14 C 1.531193 3.905709 3.071868 0.000000 15 C 1.505812 2.909089 3.875515 2.487823 0.000000 16 C 3.158848 3.104770 1.395934 3.819896 4.490502 17 C 3.572749 3.639631 1.397011 3.632575 4.921410 18 C 3.675587 4.452737 5.913248 4.279510 2.220751 19 C 4.439328 4.407346 2.451824 4.839143 5.828715 20 C 4.747217 4.805968 2.442635 4.686354 6.174276 21 C 4.909247 2.534276 3.632388 6.128135 5.437574 22 C 3.914636 4.586081 6.197388 4.756831 2.439063 23 C 5.073454 5.089974 2.798096 5.180439 6.531300 24 C 4.941466 5.574378 7.050576 5.332801 3.584504 25 C 5.644295 3.478597 4.237816 6.573884 6.147224 26 C 6.171131 6.713342 8.346042 6.606027 4.730662 27 C 5.223251 5.824909 7.065433 5.381556 4.123096 28 C 7.363214 7.841417 9.450423 7.682212 5.978442 29 C 6.585753 7.092845 8.335975 6.653568 5.508636 30 C 7.546844 8.012489 9.451566 7.708097 6.309118 31 C 8.921403 9.334511 10.750958 9.014453 7.719705 32 H 1.094248 2.816907 2.633420 2.150368 2.107631 33 H 2.796176 1.093004 3.466710 4.148207 2.576679 34 H 2.767475 1.089872 2.829621 4.236834 3.129789 35 H 2.166670 4.187788 3.544307 1.090926 2.746386 36 H 2.172287 4.240135 2.697904 1.092988 3.442886 37 H 2.164395 4.703238 4.012660 1.093126 2.719242 38 H 3.222662 2.409854 2.734118 3.784810 3.751057 39 H 3.763319 3.871853 2.130616 3.647953 4.949408 40 H 5.149094 5.092337 3.427741 5.613989 6.468149 41 H 5.631405 5.713023 3.427723 5.394316 7.032410 42 H 5.102372 2.874321 3.941690 6.407754 5.624109 43 H 4.948920 5.463758 7.198985 5.797336 3.499103 44 H 6.490896 4.461609 5.035468 7.288258 6.983074 45 H 6.357078 6.889876 8.613445 6.910941 4.860796 46 H 4.571340 5.224686 6.219933 4.624227 3.715884 47 H 8.302324 8.744084 10.434343 8.656080 6.874971 48 H 7.049347 7.524072 8.585305 6.984332 6.139468 16 17 18 19 20 16 C 0.000000 17 C 2.371839 0.000000 18 C 6.646279 6.824430 0.000000 19 C 1.385272 2.783608 8.005330 0.000000 20 C 2.759219 1.391772 8.159105 2.425504 0.000000 21 C 3.776389 4.310359 6.824353 4.538714 4.998532 22 C 6.662510 7.300921 1.373721 8.014995 8.566687 23 C 2.368828 2.386377 8.653838 1.387201 1.386265 24 C 7.921620 7.805872 1.470247 9.272642 9.174339 25 C 4.907394 4.344155 7.249020 5.580414 5.077956 26 C 9.134515 9.164600 2.510943 10.499749 10.529690 27 C 8.122676 7.587909 2.482238 9.424105 8.959238 28 C 10.330858 10.159862 3.780287 11.688595 11.537866 29 C 9.444233 8.757160 3.762154 10.728551 10.118022 30 C 10.475683 9.983213 4.273453 11.798540 11.357013 31 C 11.821329 11.201205 5.702217 13.129743 12.565263 32 H 2.738245 3.855584 4.307860 3.968994 4.822756 33 H 4.139670 4.492758 3.627301 5.471786 5.749489 34 H 2.893356 4.123841 4.792251 4.170174 5.118627 35 H 4.555121 3.845645 4.094768 5.573754 4.995132 36 H 3.354869 3.005952 5.346393 4.136448 3.846733 37 H 4.532950 4.633869 4.296719 5.494415 5.577610 38 H 4.023211 2.902588 4.936107 5.078410 4.223131 39 H 3.352449 1.084112 6.617671 3.867656 2.148655 40 H 2.153045 3.866984 8.655846 1.083431 3.411653 41 H 3.843286 2.165869 8.928165 3.401417 1.084146 42 H 3.709394 4.804116 7.098803 4.400146 5.371989 43 H 7.580984 8.340306 2.220107 8.922673 9.592756 44 H 5.793769 4.894359 7.952450 6.363199 5.534704 45 H 9.257414 9.555794 2.744599 10.625160 10.895113 46 H 7.360465 6.628462 2.669781 8.616946 7.988222 47 H 11.261998 11.189851 4.655836 12.628530 12.566609 48 H 9.783882 8.839573 4.629736 11.013505 10.167215 21 22 23 24 25 21 C 0.000000 22 C 6.877592 0.000000 23 C 5.076119 8.854294 0.000000 24 C 7.814470 2.538730 9.808810 0.000000 25 C 2.090500 7.665415 5.630992 7.938842 0.000000 26 C 8.868292 3.027826 11.110958 1.403514 9.067511 27 C 7.965278 3.775980 9.768979 1.403087 7.732904 28 C 9.902653 4.410973 12.216172 2.425614 9.888426 29 C 9.099851 4.958093 11.004037 2.426314 8.675562 30 C 10.012483 5.218848 12.173427 2.803408 9.714460 31 C 11.236961 6.623923 13.444223 4.232191 10.788840 32 H 4.950027 4.212585 4.842074 5.688268 6.038120 33 H 3.199745 3.826293 6.132437 4.653203 3.871294 34 H 2.647229 4.612366 5.109924 6.055271 4.137483 35 H 6.408011 4.868089 5.730921 4.898076 6.525174 36 H 6.153095 5.781056 4.318753 6.397003 6.580377 37 H 7.009294 4.633226 5.934084 5.357171 7.592401 38 H 3.678344 5.671830 5.126273 5.627384 3.140767 39 H 4.691016 7.285042 3.373293 7.430035 4.281810 40 H 5.051423 8.514773 2.162598 9.986951 6.329956 41 H 5.781773 9.439393 2.145267 9.847266 5.542934 42 H 1.081159 6.945403 5.173702 8.204143 3.150067 43 H 7.613304 1.080662 9.825526 2.948317 8.471016 44 H 3.136170 8.483816 6.221187 8.501122 1.081460 45 H 9.030471 2.731614 11.354435 2.165045 9.457184 46 H 7.352019 4.040511 8.863847 2.147084 7.010937 47 H 10.760921 5.071032 13.206564 3.408739 10.807876 48 H 9.418308 5.899773 11.157100 3.409692 8.765602 26 27 28 29 30 26 C 0.000000 27 C 2.414876 0.000000 28 C 1.384979 2.789180 0.000000 29 C 2.789903 1.385895 2.427498 0.000000 30 C 2.412545 2.411983 1.403172 1.402011 0.000000 31 C 3.718348 3.718850 2.452953 2.453077 1.428784 32 H 6.807645 6.142948 8.076021 7.522149 8.393968 33 H 5.738630 4.957707 6.839727 6.196929 7.042300 34 H 7.086826 6.510495 8.305639 7.818304 8.634230 35 H 6.232204 4.692339 7.173886 5.878895 7.027408 36 H 7.687859 6.369606 8.748272 7.610120 8.719562 37 H 6.511052 5.556606 7.610255 6.807692 7.744752 38 H 6.955316 5.278554 7.810225 6.355625 7.553736 39 H 8.818470 7.032723 9.705940 8.109612 9.395450 40 H 11.155058 10.246996 12.392801 11.578816 12.592689 41 H 11.227882 9.501861 12.163347 10.582908 11.874867 42 H 9.188758 8.516855 10.303377 9.707091 10.544472 43 H 2.921006 4.321365 4.256361 5.321694 5.299517 44 H 9.629033 8.144328 10.337920 8.964944 10.037363 45 H 1.084953 3.404751 2.130685 3.874750 3.389116 46 H 3.393543 1.084135 3.873242 2.147433 3.398272 47 H 2.146920 3.873939 1.084770 3.410127 2.159495 48 H 3.874795 2.148362 3.410304 1.084900 2.158347 31 32 33 34 35 31 C 0.000000 32 H 9.794415 0.000000 33 H 8.359596 3.254766 0.000000 34 H 9.995281 2.607869 1.779234 0.000000 35 H 8.269585 3.059424 4.260807 4.746779 0.000000 36 H 9.999271 2.498006 4.715462 4.528845 1.776181 37 H 9.054399 2.474922 4.854035 4.878128 1.774266 38 H 8.721027 4.034566 2.598255 3.460661 3.488458 39 H 10.544740 4.314949 4.529809 4.582463 3.541851 40 H 13.950622 4.494484 6.149589 4.651302 6.443934 41 H 13.020284 5.802182 6.602718 6.118476 5.556267 42 H 11.815060 4.914646 3.582725 2.547717 6.844123 43 H 6.633897 5.145494 4.666371 5.393656 5.924730 44 H 11.014446 6.969094 4.766102 5.189676 7.119918 45 H 4.581657 6.838634 5.933984 7.101699 6.697169 46 H 4.597576 5.577112 4.476954 6.008006 3.835219 47 H 2.675563 8.953081 7.724389 9.142789 8.193275 48 H 2.675951 8.052005 6.692091 8.344774 6.095649 36 37 38 39 40 36 H 0.000000 37 H 1.772368 0.000000 38 H 3.986994 4.819965 0.000000 39 H 3.162735 4.705610 2.415372 0.000000 40 H 4.939659 6.139068 6.056811 4.950996 0.000000 41 H 4.517081 6.284608 4.771673 2.499406 4.300183 42 H 6.420576 7.187052 4.509617 5.360375 4.694292 43 H 6.816535 5.594143 6.666436 8.345809 9.354364 44 H 7.263938 8.338060 3.664893 4.666560 7.147870 45 H 7.997582 6.723024 7.476951 9.321688 11.191425 46 H 5.540042 4.945713 4.373455 6.016721 9.492498 47 H 9.733531 8.523637 8.838461 10.762675 13.294653 48 H 7.856684 7.221081 6.446189 8.085950 11.921764 41 42 43 44 45 41 H 0.000000 42 H 6.244816 0.000000 43 H 10.484649 7.608273 0.000000 44 H 5.810714 4.167128 9.291583 0.000000 45 H 11.664903 9.228073 2.259543 10.101597 0.000000 46 H 8.484106 7.968578 4.792707 7.396984 4.297613 47 H 13.213911 11.113841 4.705318 11.264664 2.453240 48 H 10.527818 10.115303 6.343374 8.935486 4.959616 46 47 48 46 H 0.000000 47 H 4.958008 0.000000 48 H 2.480192 4.305960 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740507 0.0624700 0.0595136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0545393339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000019 0.000085 -0.000061 Rot= 1.000000 -0.000027 0.000000 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1346 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2430 764. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20774272 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 0.000032587 -0.000000650 0.000064489 2 9 0.000000470 -0.000007461 0.000001727 3 9 0.000003982 0.000001677 -0.000004064 4 8 -0.000048966 0.000011900 0.000004935 5 7 -0.000000177 -0.000028936 -0.000047809 6 7 -0.000023588 0.000012856 -0.000022506 7 7 0.000017768 0.000004928 0.000045092 8 7 -0.000034694 0.000048392 0.000038037 9 7 0.000033289 0.000027049 -0.000016327 10 6 0.000014968 0.000028370 -0.000036531 11 6 -0.000000716 -0.000009851 0.000025417 12 6 -0.000005049 -0.000012305 0.000023763 13 6 0.000009984 -0.000011826 0.000079651 14 6 0.000002063 0.000017432 0.000017338 15 6 0.000004177 0.000001271 -0.000077927 16 6 0.000022634 0.000019464 -0.000049348 17 6 -0.000018388 -0.000004227 -0.000021725 18 6 0.000041508 0.000011522 0.000017225 19 6 -0.000012431 -0.000005413 -0.000005601 20 6 0.000036246 0.000016622 -0.000012776 21 6 0.000010067 0.000011245 0.000008897 22 6 -0.000031509 -0.000024201 -0.000027502 23 6 -0.000023119 -0.000009929 0.000032031 24 6 -0.000030342 0.000001800 -0.000007522 25 6 0.000006984 -0.000043408 -0.000029385 26 6 -0.000020949 -0.000010902 0.000019254 27 6 0.000007515 -0.000017572 0.000019781 28 6 0.000049070 0.000012411 -0.000014338 29 6 -0.000004328 0.000014181 -0.000034193 30 6 -0.000001908 0.000007865 0.000016433 31 6 -0.000040981 -0.000041099 0.000019365 32 1 -0.000014975 0.000007370 -0.000009916 33 1 -0.000002998 0.000000324 0.000003414 34 1 0.000010161 -0.000002544 -0.000003967 35 1 0.000003003 -0.000002590 -0.000011840 36 1 0.000001476 -0.000000156 -0.000001084 37 1 0.000003187 0.000001652 -0.000002121 38 1 0.000016880 -0.000018849 0.000009337 39 1 -0.000006850 0.000003410 -0.000004101 40 1 0.000001820 0.000000768 0.000000203 41 1 -0.000000405 0.000003148 0.000001221 42 1 0.000006280 -0.000014384 -0.000006664 43 1 -0.000009200 -0.000010556 0.000001142 44 1 -0.000000783 0.000001261 0.000009483 45 1 0.000006000 0.000008602 -0.000014034 46 1 -0.000001188 0.000003184 -0.000001303 47 1 -0.000008032 -0.000001573 -0.000005208 48 1 -0.000000546 -0.000000276 0.000009559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079651 RMS 0.000021685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051380 RMS 0.000010892 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.64D-07 DEPred=-2.87D-07 R= 9.19D-01 Trust test= 9.19D-01 RLast= 4.44D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00200 0.00343 0.00401 0.00686 0.00724 Eigenvalues --- 0.00955 0.01069 0.01273 0.01487 0.01606 Eigenvalues --- 0.01686 0.01740 0.01786 0.01881 0.02003 Eigenvalues --- 0.02058 0.02068 0.02128 0.02133 0.02156 Eigenvalues --- 0.02167 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02386 0.02496 0.02506 0.02677 Eigenvalues --- 0.02871 0.03769 0.04262 0.04794 0.04951 Eigenvalues --- 0.05380 0.05604 0.05681 0.05787 0.05840 Eigenvalues --- 0.06675 0.07820 0.08067 0.09338 0.12829 Eigenvalues --- 0.14614 0.15922 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16003 Eigenvalues --- 0.16009 0.16036 0.16083 0.16261 0.16931 Eigenvalues --- 0.17272 0.18589 0.19077 0.21958 0.22268 Eigenvalues --- 0.22581 0.23086 0.23263 0.23604 0.24035 Eigenvalues --- 0.24204 0.24661 0.24749 0.24944 0.24996 Eigenvalues --- 0.24999 0.25159 0.25350 0.25705 0.26032 Eigenvalues --- 0.26646 0.27496 0.28546 0.29164 0.30500 Eigenvalues --- 0.31325 0.32001 0.33146 0.33599 0.34422 Eigenvalues --- 0.34449 0.34490 0.34558 0.34781 0.35069 Eigenvalues --- 0.35359 0.35399 0.35418 0.35473 0.35490 Eigenvalues --- 0.35526 0.35608 0.35833 0.35850 0.35996 Eigenvalues --- 0.36170 0.40276 0.41093 0.41574 0.42301 Eigenvalues --- 0.42804 0.42928 0.44532 0.45374 0.46164 Eigenvalues --- 0.46425 0.46637 0.47416 0.47459 0.47521 Eigenvalues --- 0.48025 0.48181 0.48864 0.49580 0.52108 Eigenvalues --- 0.52921 0.53758 0.55213 0.56512 0.60354 Eigenvalues --- 0.62473 0.65049 1.26033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.98740509D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34148 0.05929 -0.22540 -0.29833 0.03110 RFO-DIIS coefs: 0.03452 0.03020 0.00263 0.00931 0.01521 Iteration 1 RMS(Cart)= 0.00137896 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30743 0.00005 0.00018 0.00005 0.00023 3.30765 R2 3.23615 -0.00003 0.00005 -0.00014 -0.00009 3.23606 R3 2.55576 0.00000 0.00008 -0.00006 0.00002 2.55578 R4 2.53364 -0.00000 -0.00014 0.00009 -0.00005 2.53359 R5 2.65629 -0.00003 -0.00011 0.00004 -0.00008 2.65621 R6 1.84689 -0.00002 0.00000 -0.00003 -0.00003 1.84687 R7 2.55374 -0.00004 -0.00005 -0.00002 -0.00007 2.55367 R8 2.73948 -0.00001 -0.00007 0.00005 -0.00002 2.73946 R9 2.53649 0.00001 0.00011 -0.00007 0.00004 2.53654 R10 2.45428 -0.00000 -0.00007 0.00005 -0.00001 2.45426 R11 2.60275 0.00003 0.00004 0.00003 0.00007 2.60282 R12 2.50155 -0.00000 0.00000 -0.00001 -0.00001 2.50154 R13 2.50220 0.00002 -0.00010 0.00013 0.00002 2.50223 R14 2.55754 0.00003 0.00002 0.00005 0.00006 2.55760 R15 2.19829 0.00004 0.00001 0.00003 0.00004 2.19833 R16 2.95207 -0.00001 0.00020 -0.00016 0.00004 2.95211 R17 2.92390 -0.00001 0.00005 -0.00006 -0.00001 2.92389 R18 2.90094 -0.00002 0.00015 -0.00018 -0.00003 2.90092 R19 2.89353 -0.00002 0.00006 -0.00010 -0.00004 2.89349 R20 2.84557 -0.00001 -0.00000 -0.00003 -0.00003 2.84554 R21 2.06783 -0.00000 -0.00005 0.00003 -0.00002 2.06781 R22 2.06548 -0.00000 0.00001 -0.00001 -0.00000 2.06548 R23 2.05956 -0.00001 -0.00004 0.00001 -0.00003 2.05953 R24 2.63793 -0.00004 0.00001 -0.00009 -0.00008 2.63785 R25 2.63997 0.00003 0.00007 0.00000 0.00007 2.64004 R26 2.06155 0.00001 0.00001 0.00001 0.00002 2.06157 R27 2.06545 -0.00000 -0.00004 0.00002 -0.00002 2.06543 R28 2.06571 0.00000 -0.00002 0.00002 -0.00001 2.06570 R29 2.61778 0.00001 -0.00006 0.00006 -0.00000 2.61778 R30 2.63007 -0.00002 -0.00004 -0.00001 -0.00005 2.63001 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00003 0.00002 -0.00001 2.59595 R33 2.77836 -0.00001 0.00005 -0.00007 -0.00002 2.77835 R34 2.62143 -0.00001 0.00007 -0.00006 0.00001 2.62144 R35 2.04739 -0.00000 0.00002 -0.00002 0.00000 2.04739 R36 2.61966 0.00002 0.00003 0.00003 0.00006 2.61972 R37 2.04874 -0.00000 0.00003 -0.00002 0.00001 2.04875 R38 2.04309 -0.00001 -0.00002 -0.00001 -0.00002 2.04307 R39 2.04215 -0.00000 0.00001 -0.00002 -0.00001 2.04215 R40 2.65226 0.00001 0.00002 0.00002 0.00004 2.65230 R41 2.65145 -0.00001 0.00013 -0.00011 0.00002 2.65147 R42 2.04366 -0.00000 -0.00002 0.00001 -0.00001 2.04366 R43 2.61723 0.00003 -0.00004 0.00009 0.00005 2.61728 R44 2.05026 -0.00001 -0.00001 -0.00004 -0.00005 2.05022 R45 2.61896 0.00001 -0.00007 0.00006 -0.00001 2.61895 R46 2.04872 0.00000 -0.00004 0.00002 -0.00001 2.04871 R47 2.65161 -0.00001 0.00008 -0.00007 0.00000 2.65161 R48 2.04992 -0.00001 0.00001 -0.00003 -0.00002 2.04990 R49 2.64942 0.00001 0.00003 -0.00000 0.00003 2.64945 R50 2.05016 -0.00001 0.00003 -0.00005 -0.00002 2.05014 R51 2.70001 -0.00001 -0.00006 0.00000 -0.00006 2.69995 A1 1.56298 -0.00001 -0.00004 -0.00002 -0.00007 1.56291 A2 1.87004 0.00000 -0.00009 0.00012 0.00003 1.87006 A3 2.09774 -0.00001 0.00004 0.00006 0.00010 2.09783 A4 1.91010 0.00000 0.00003 -0.00008 -0.00005 1.91005 A5 2.27493 0.00000 -0.00004 0.00002 -0.00002 2.27491 A6 1.95713 -0.00001 0.00005 -0.00008 -0.00003 1.95710 A7 1.79338 0.00000 -0.00007 0.00011 0.00004 1.79343 A8 1.79168 -0.00004 -0.00003 -0.00006 -0.00009 1.79159 A9 1.87335 0.00001 -0.00004 0.00010 0.00005 1.87340 A10 1.90472 0.00001 0.00003 0.00019 0.00022 1.90494 A11 1.93180 -0.00001 0.00006 -0.00008 -0.00002 1.93178 A12 1.91923 -0.00002 -0.00010 -0.00007 -0.00017 1.91906 A13 1.90808 0.00000 -0.00002 -0.00004 -0.00006 1.90802 A14 1.92597 0.00001 0.00007 -0.00008 -0.00002 1.92595 A15 1.94198 0.00002 0.00001 0.00005 0.00005 1.94204 A16 1.97200 -0.00000 -0.00006 0.00002 -0.00003 1.97197 A17 1.85478 -0.00001 -0.00008 -0.00003 -0.00011 1.85467 A18 1.91988 -0.00002 -0.00004 -0.00007 -0.00011 1.91977 A19 1.89962 -0.00000 0.00015 -0.00010 0.00005 1.89967 A20 1.87187 0.00001 0.00003 0.00014 0.00017 1.87204 A21 1.94732 -0.00003 0.00003 -0.00007 -0.00005 1.94727 A22 1.89231 0.00000 0.00007 -0.00002 0.00006 1.89236 A23 1.87700 0.00002 -0.00008 0.00008 -0.00000 1.87700 A24 1.89538 0.00001 -0.00001 0.00006 0.00005 1.89543 A25 1.94510 0.00000 -0.00005 0.00000 -0.00004 1.94506 A26 1.90576 -0.00001 0.00004 -0.00006 -0.00002 1.90574 A27 2.14834 0.00003 0.00011 0.00000 0.00011 2.14845 A28 2.10580 -0.00002 -0.00005 -0.00001 -0.00006 2.10574 A29 2.02903 -0.00001 -0.00006 0.00000 -0.00005 2.02898 A30 1.92533 0.00001 -0.00004 0.00012 0.00008 1.92542 A31 1.93097 -0.00000 -0.00001 0.00000 -0.00000 1.93096 A32 1.91992 -0.00001 -0.00003 -0.00004 -0.00006 1.91986 A33 1.89961 -0.00000 0.00003 -0.00003 0.00001 1.89962 A34 1.89642 -0.00000 0.00004 -0.00006 -0.00002 1.89640 A35 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89082 A36 1.98162 0.00000 -0.00003 0.00004 0.00001 1.98164 A37 2.10873 -0.00001 0.00007 -0.00011 -0.00003 2.10870 A38 2.19245 0.00001 -0.00005 0.00007 0.00002 2.19247 A39 2.08306 -0.00000 0.00004 -0.00006 -0.00002 2.08304 A40 2.04179 -0.00001 -0.00008 0.00004 -0.00004 2.04174 A41 2.15834 0.00001 0.00004 0.00002 0.00006 2.15841 A42 2.13450 0.00000 0.00002 -0.00000 0.00002 2.13452 A43 2.05596 0.00001 -0.00010 0.00012 0.00003 2.05598 A44 2.09269 -0.00001 0.00007 -0.00012 -0.00005 2.09265 A45 2.00023 -0.00000 -0.00003 0.00000 -0.00002 2.00020 A46 2.07705 -0.00000 0.00004 -0.00004 -0.00000 2.07705 A47 2.20589 0.00001 -0.00002 0.00004 0.00002 2.20592 A48 2.04883 -0.00000 0.00003 -0.00003 -0.00000 2.04883 A49 2.11061 -0.00000 0.00004 -0.00003 0.00002 2.11063 A50 2.12375 0.00000 -0.00007 0.00006 -0.00002 2.12373 A51 2.06668 0.00000 0.00003 -0.00001 0.00002 2.06670 A52 2.12128 -0.00000 0.00005 -0.00004 0.00001 2.12129 A53 2.09522 -0.00000 -0.00008 0.00005 -0.00003 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-3.11750 -0.00000 0.00025 -0.00043 -0.00019 -3.11769 D61 1.06278 -0.00001 0.00024 -0.00048 -0.00025 1.06253 D62 -1.02567 -0.00000 0.00025 -0.00045 -0.00020 -1.02587 D63 1.93236 -0.00000 -0.00025 0.00017 -0.00009 1.93228 D64 -1.24085 -0.00000 -0.00034 0.00022 -0.00012 -1.24097 D65 -2.16900 0.00000 -0.00031 0.00019 -0.00013 -2.16913 D66 0.94097 0.00001 -0.00040 0.00024 -0.00016 0.94080 D67 -0.10566 0.00000 -0.00014 0.00011 -0.00003 -0.10569 D68 3.00431 0.00000 -0.00023 0.00016 -0.00007 3.00424 D69 -0.00060 -0.00000 0.00003 0.00001 0.00003 -0.00056 D70 -3.14126 0.00000 -0.00001 0.00013 0.00012 -3.14114 D71 3.13568 -0.00000 0.00013 -0.00023 -0.00010 3.13558 D72 -0.00499 -0.00000 0.00009 -0.00011 -0.00001 -0.00500 D73 3.14063 -0.00000 0.00002 -0.00009 -0.00007 3.14056 D74 0.00753 -0.00000 -0.00000 -0.00009 -0.00009 0.00743 D75 0.00422 0.00000 -0.00008 0.00014 0.00006 0.00427 D76 -3.12889 0.00000 -0.00011 0.00014 0.00003 -3.12885 D77 -3.13853 0.00000 -0.00008 0.00014 0.00006 -3.13847 D78 0.00306 0.00000 -0.00005 0.00013 0.00007 0.00314 D79 0.00215 -0.00000 -0.00005 0.00002 -0.00002 0.00213 D80 -3.13944 -0.00000 -0.00002 0.00001 -0.00001 -3.13945 D81 -0.00075 -0.00000 0.00002 -0.00009 -0.00006 -0.00081 D82 -3.14105 -0.00000 0.00003 -0.00002 0.00000 -3.14104 D83 3.13218 -0.00000 0.00005 -0.00009 -0.00004 3.13214 D84 -0.00811 0.00000 0.00005 -0.00003 0.00002 -0.00809 D85 0.00163 -0.00001 0.00013 -0.00035 -0.00022 0.00141 D86 -3.13477 -0.00000 -0.00019 -0.00012 -0.00031 -3.13508 D87 3.13884 -0.00000 0.00011 -0.00012 -0.00001 3.13883 D88 0.00244 -0.00000 -0.00021 0.00011 -0.00010 0.00234 D89 -3.04477 -0.00001 -0.00136 -0.00053 -0.00189 -3.04666 D90 0.09738 -0.00001 -0.00137 -0.00064 -0.00200 0.09538 D91 0.10137 -0.00001 -0.00134 -0.00077 -0.00211 0.09926 D92 -3.03966 -0.00001 -0.00134 -0.00087 -0.00222 -3.04188 D93 -3.14147 -0.00000 -0.00003 -0.00001 -0.00005 -3.14152 D94 0.00169 0.00000 -0.00002 0.00004 0.00002 0.00171 D95 0.00012 -0.00000 -0.00006 0.00000 -0.00006 0.00006 D96 -3.13990 0.00000 -0.00005 0.00005 0.00000 -3.13990 D97 3.14082 0.00000 0.00004 0.00004 0.00009 3.14090 D98 -0.00236 0.00000 0.00003 -0.00001 0.00002 -0.00233 D99 -0.00205 0.00000 0.00004 -0.00002 0.00002 -0.00203 D100 3.13796 -0.00000 0.00003 -0.00007 -0.00004 3.13792 D101 -3.13641 -0.00000 -0.00008 -0.00011 -0.00019 -3.13660 D102 0.01254 -0.00000 -0.00018 -0.00017 -0.00035 0.01219 D103 0.00462 -0.00000 -0.00008 -0.00000 -0.00008 0.00454 D104 -3.12961 -0.00000 -0.00017 -0.00007 -0.00024 -3.12985 D105 3.13740 0.00000 0.00006 0.00010 0.00016 3.13756 D106 -0.00222 0.00000 0.00004 0.00011 0.00015 -0.00206 D107 -0.00365 0.00000 0.00006 -0.00000 0.00005 -0.00360 D108 3.13992 0.00000 0.00004 0.00001 0.00005 3.13997 D109 -0.00242 -0.00000 0.00005 -0.00002 0.00003 -0.00239 D110 -3.14049 0.00000 -0.00001 0.00000 -0.00001 -3.14050 D111 3.13193 0.00000 0.00015 0.00004 0.00019 3.13212 D112 -0.00614 0.00000 0.00009 0.00007 0.00015 -0.00599 D113 0.00050 0.00000 -0.00001 0.00003 0.00002 0.00052 D114 -3.13977 -0.00000 -0.00001 -0.00002 -0.00003 -3.13981 D115 3.14008 0.00000 0.00001 0.00002 0.00003 3.14011 D116 -0.00019 -0.00000 0.00000 -0.00003 -0.00003 -0.00022 D117 -0.00081 0.00000 -0.00001 0.00005 0.00004 -0.00077 D118 -3.14105 0.00000 -0.00005 0.00010 0.00005 -3.14100 D119 3.13727 0.00000 0.00005 0.00003 0.00008 3.13735 D120 -0.00297 0.00000 0.00001 0.00008 0.00009 -0.00288 D121 0.00177 -0.00000 -0.00001 -0.00006 -0.00007 0.00170 D122 -3.14118 -0.00000 0.00003 -0.00011 -0.00008 -3.14126 D123 -3.14114 -0.00000 -0.00001 -0.00001 -0.00002 -3.14116 D124 -0.00091 -0.00000 0.00003 -0.00005 -0.00002 -0.00093 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.008641 0.000006 NO RMS Displacement 0.001379 0.000004 NO Predicted change in Energy=-1.409942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750231 -1.709350 2.573813 2 9 0 -3.570120 -1.119999 1.741516 3 9 0 -7.010184 -1.117469 -1.429973 4 8 0 -0.870817 0.273913 -1.264066 5 7 0 -2.123648 2.043498 0.712083 6 7 0 1.548201 -1.021341 0.237997 7 7 0 -1.816402 2.736758 -0.406450 8 7 0 -3.476167 3.765866 0.719946 9 7 0 8.648026 0.957667 -1.666748 10 6 0 -1.559121 -0.214764 -0.140159 11 6 0 -0.887959 -1.565792 0.265680 12 6 0 -1.432523 0.805910 1.015779 13 6 0 -3.036820 -0.461993 -0.474540 14 6 0 -0.805919 -2.524986 -0.924991 15 6 0 0.476717 -1.384498 0.875776 16 6 0 -3.969007 -0.898459 0.468346 17 6 0 -3.517000 -0.260768 -1.770953 18 6 0 2.650556 -0.970457 1.062209 19 6 0 -5.304643 -1.125743 0.179570 20 6 0 -4.849049 -0.475446 -2.112290 21 6 0 -3.114415 2.668791 1.367139 22 6 0 2.403388 -1.312021 2.369624 23 6 0 -5.722110 -0.904802 -1.124749 24 6 0 3.945825 -0.566017 0.496251 25 6 0 -2.657731 3.757617 -0.357947 26 6 0 5.126913 -0.601684 1.253661 27 6 0 4.011888 -0.130842 -0.836018 28 6 0 6.336369 -0.210837 0.703490 29 6 0 5.216455 0.261669 -1.397836 30 6 0 6.388493 0.224895 -0.629294 31 6 0 7.633980 0.628373 -1.201396 32 1 0 -1.530296 -2.008822 1.032806 33 1 0 -0.373714 1.030046 1.168560 34 1 0 -1.852876 0.413534 1.941594 35 1 0 -0.150461 -2.116917 -1.695704 36 1 0 -1.796838 -2.690144 -1.355574 37 1 0 -0.406558 -3.489636 -0.601144 38 1 0 -1.065660 1.229459 -1.328271 39 1 0 -2.811586 0.066648 -2.526259 40 1 0 -5.990837 -1.462809 0.947261 41 1 0 -5.208411 -0.315860 -3.122624 42 1 0 -3.527986 2.299956 2.295469 43 1 0 3.086439 -1.346907 3.206311 44 1 0 -2.671692 4.518071 -1.126753 45 1 0 5.108648 -0.943913 2.283036 46 1 0 3.100584 -0.104248 -1.422664 47 1 0 7.243284 -0.243403 1.297751 48 1 0 5.256148 0.598075 -2.428485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439087 0.000000 3 F 8.752410 4.678930 0.000000 4 O 4.614157 4.273493 6.297245 0.000000 5 N 5.080265 3.627634 6.201480 2.933629 0.000000 6 N 2.562450 5.335496 8.719939 3.128182 4.806295 7 N 5.936114 4.750143 6.548133 2.774030 1.351342 8 N 7.160814 4.992405 6.399874 4.787263 2.189959 9 N 9.352566 12.853639 15.796892 9.551861 11.084531 10 C 3.864264 2.899011 5.673851 1.405608 2.478862 11 C 2.834035 3.093673 6.368507 2.392682 3.840987 12 C 3.676740 2.967346 6.386815 2.407536 1.449658 13 C 5.018976 2.372400 4.138856 2.420016 2.918808 14 C 3.915162 4.089627 6.381929 2.820109 5.028664 15 C 1.750334 4.146849 7.838461 3.024086 4.305793 16 C 5.230846 1.352461 3.591704 3.738246 3.481360 17 C 6.259764 3.616425 3.612830 2.746835 3.662859 18 C 2.538138 6.259443 9.978100 4.400009 5.656813 19 C 6.537163 2.334155 2.345116 4.868463 4.521768 20 C 7.404999 4.111317 2.355474 4.136103 4.663686 21 C 5.963194 3.834418 6.110370 4.206235 1.342278 22 C 1.712451 6.009508 10.153331 5.141916 5.873755 23 C 7.497857 3.590660 1.340718 4.994378 5.001535 24 C 3.979358 7.638521 11.137710 5.196560 6.610193 25 C 7.077935 5.388073 6.622654 4.018744 2.090075 26 C 4.703729 8.726112 12.440943 6.563413 7.736985 27 C 4.975645 8.069012 11.082071 4.918116 6.690977 28 C 6.078535 10.002130 13.546370 7.486641 8.755227 29 C 6.293335 9.432308 12.304218 6.088755 7.842435 30 C 6.766919 10.324894 13.489536 7.287175 8.806995 31 C 8.191651 11.715349 14.749636 8.512412 10.043669 32 H 2.768609 2.335199 6.073628 3.304755 4.108068 33 H 3.277542 3.894610 7.443583 2.595480 2.073096 34 H 3.417968 2.310992 6.348958 3.355620 2.059563 35 H 4.382480 4.949989 6.937242 2.534027 5.196149 36 H 4.784308 3.898954 5.445899 3.106690 5.175845 37 H 3.819414 4.594710 7.065552 3.849585 5.940415 38 H 5.211556 4.606068 6.391853 0.977320 2.438245 39 H 6.469269 4.494152 4.498022 2.324365 3.855911 40 H 6.938909 2.570648 2.609516 5.841299 5.225385 41 H 8.360420 5.195237 2.598852 4.755711 5.457775 42 H 5.869852 3.464785 6.138682 4.882180 2.131912 43 H 2.447302 6.819596 11.112586 6.186372 6.697837 44 H 8.011525 6.389208 7.118551 4.612471 3.131323 45 H 4.434663 8.697428 12.676066 7.058260 7.981141 46 H 4.906357 7.452656 10.161413 3.992517 6.038424 47 H 6.777689 10.857949 14.538426 8.524621 9.659832 48 H 7.116916 9.911796 12.425902 6.245051 8.149467 6 7 8 9 10 6 N 0.000000 7 N 5.085192 0.000000 8 N 6.956573 2.254473 0.000000 9 N 7.612623 10.689142 12.671951 0.000000 10 C 3.232494 2.974658 4.501140 10.387055 0.000000 11 C 2.496411 4.452606 5.944052 10.051722 1.562191 12 C 3.581691 2.428636 3.609063 10.432471 1.547255 13 C 4.673650 3.424334 4.415270 11.830994 1.535099 14 C 3.025785 5.382927 7.029285 10.102285 2.553507 15 C 1.298739 4.887458 6.494292 8.872454 2.558327 16 C 5.523382 4.314369 4.697033 12.930327 2.577842 17 C 5.501874 3.706624 4.734978 12.226337 2.548509 18 C 1.377353 5.987830 7.751556 6.865458 4.442762 19 C 6.853889 5.237381 5.250064 14.227666 3.867951 20 C 6.837153 4.735513 5.281580 13.580256 3.844591 21 C 6.052440 2.198881 1.324121 12.267332 3.606353 22 C 2.315097 6.473471 7.942011 7.774271 4.817100 23 C 7.397843 5.388086 5.501118 14.500460 4.333133 24 C 2.454101 6.702719 8.596581 5.395449 5.552731 25 C 6.394017 1.323760 1.353425 11.720615 4.127250 26 C 3.743643 7.881040 9.662988 4.833073 6.840723 27 C 2.831298 6.509733 8.583491 4.834122 5.614927 28 C 4.878540 8.740021 10.587743 3.511009 7.940436 29 C 4.216414 7.521303 9.608646 3.511752 6.907762 30 C 5.072841 8.583671 10.567423 2.592056 7.974780 31 C 6.467620 9.715295 11.703452 1.163304 9.292481 32 H 3.329262 4.967277 6.101747 10.940105 2.143670 33 H 2.961063 2.734021 4.160671 9.457061 2.160437 34 H 4.065518 3.303333 3.919902 11.116886 2.194253 35 H 2.797309 5.291096 7.176547 9.320261 2.832354 36 H 4.063700 5.509308 6.986271 11.067906 2.767896 37 H 3.258484 6.386983 7.988122 10.143939 3.502241 38 H 3.788346 1.919718 4.054515 9.723381 1.934139 39 H 5.275659 3.551544 4.966259 11.526291 2.709490 40 H 7.585186 6.074110 5.806400 15.066123 4.730772 41 H 7.579135 5.310537 5.867410 13.990793 4.714089 42 H 6.405614 3.228108 2.152638 12.874632 4.016532 43 H 3.359026 7.332545 8.682756 7.745257 5.836252 44 H 7.096135 2.103196 2.150183 11.878724 4.960939 45 H 4.106697 8.290777 9.915861 5.634181 7.131807 46 H 2.451274 5.768948 7.926047 5.653437 4.834241 47 H 5.844847 9.688322 11.459264 3.493440 8.919122 48 H 4.845772 7.660519 9.808203 3.494908 7.234987 11 12 13 14 15 11 C 0.000000 12 C 2.546404 0.000000 13 C 2.526639 2.530296 0.000000 14 C 1.531169 3.905648 3.071769 0.000000 15 C 1.505797 2.909070 3.875476 2.487696 0.000000 16 C 3.158998 3.104563 1.395890 3.819961 4.490735 17 C 3.572509 3.639879 1.397051 3.632120 4.921150 18 C 3.675591 4.452995 5.913238 4.279339 2.220757 19 C 4.439388 4.407250 2.451825 4.839055 5.828875 20 C 4.746981 4.806177 2.442658 4.685850 6.174034 21 C 4.909381 2.534274 3.633127 6.128486 5.437539 22 C 3.914581 4.586146 6.197393 4.756619 2.439036 23 C 5.073383 5.090084 2.798148 5.180137 6.531283 24 C 4.941475 5.574829 7.050573 5.332594 3.584502 25 C 5.644439 3.478625 4.238208 6.574332 6.147209 26 C 6.171247 6.712981 8.345821 6.606369 4.730742 27 C 5.223152 5.826514 7.065735 5.380624 4.123024 28 C 7.363321 7.841364 9.450265 7.682416 5.978518 29 C 6.585649 7.094410 8.336229 6.652670 5.508565 30 C 7.546806 8.013247 9.451576 7.707713 6.309078 31 C 8.921329 9.335356 10.750963 9.013988 7.719631 32 H 1.094237 2.816481 2.633322 2.150376 2.107734 33 H 2.796071 1.093003 3.466712 4.148253 2.576621 34 H 2.767216 1.089857 2.829483 4.236547 3.129839 35 H 2.166718 4.187928 3.544163 1.090938 2.746324 36 H 2.172255 4.240098 2.697857 1.092977 3.442773 37 H 2.164325 4.703059 4.012597 1.093123 2.719020 38 H 3.222683 2.410094 2.734106 3.784964 3.750936 39 H 3.762994 3.872255 2.130667 3.647372 4.949000 40 H 5.149226 5.092152 3.427735 5.613993 6.468423 41 H 5.631096 5.713325 3.427756 5.393678 7.032060 42 H 5.102333 2.874151 3.942404 6.407891 5.623911 43 H 4.948844 5.463887 7.199030 5.797066 3.499065 44 H 6.491069 4.461628 5.035845 7.288791 6.983046 45 H 6.357338 6.888739 8.613078 6.911826 4.860995 46 H 4.571115 5.227184 6.220503 4.622599 3.715716 47 H 8.302469 8.743580 10.434047 8.656551 6.875070 48 H 7.049177 7.526253 8.585743 6.983027 6.139357 16 17 18 19 20 16 C 0.000000 17 C 2.371796 0.000000 18 C 6.646538 6.824164 0.000000 19 C 1.385270 2.783593 8.005521 0.000000 20 C 2.759184 1.391744 8.158832 2.425505 0.000000 21 C 3.776696 4.311845 6.824368 4.539374 5.000160 22 C 6.662830 7.300719 1.373715 8.015284 8.566519 23 C 2.368831 2.386392 8.653821 1.387206 1.386297 24 C 7.921860 7.805584 1.470238 9.272796 9.174011 25 C 4.907265 4.345381 7.249099 5.580526 5.079213 26 C 9.134580 9.164156 2.510974 10.499794 10.529263 27 C 8.123133 7.587829 2.482225 9.424384 8.959008 28 C 10.330968 10.159442 3.780333 11.688658 11.537427 29 C 9.444641 8.757020 3.762153 10.728776 10.117715 30 C 10.475903 9.982888 4.273432 11.798640 11.356588 31 C 11.821530 11.200863 5.702164 13.129812 12.564798 32 H 2.738399 3.855353 4.307969 3.969072 4.822550 33 H 4.139512 4.493015 3.627607 5.471708 5.749704 34 H 2.893060 4.123954 4.792666 4.169988 5.118722 35 H 4.555112 3.845067 4.094649 5.573570 4.994467 36 H 3.354867 3.005556 5.346243 4.136268 3.846231 37 H 4.533106 4.633454 4.296388 5.494429 5.577153 38 H 4.023095 2.902725 4.936019 5.078340 4.223200 39 H 3.352419 1.084112 6.617226 3.867640 2.148602 40 H 2.153055 3.866970 8.656171 1.083432 3.411660 41 H 3.843255 2.165853 8.927748 3.401420 1.084151 42 H 3.709817 4.805539 7.098655 4.401017 5.373676 43 H 7.581351 8.340159 2.220109 8.923023 9.592649 44 H 5.793632 4.895594 7.952472 6.363297 5.536007 45 H 9.257374 9.555277 2.744693 10.625171 10.894681 46 H 7.361101 6.628592 2.669725 8.617335 7.988119 47 H 11.261993 11.189324 4.655882 12.628513 12.566095 48 H 9.784413 8.839576 4.629724 11.013802 10.166978 21 22 23 24 25 21 C 0.000000 22 C 6.877354 0.000000 23 C 5.077415 8.854387 0.000000 24 C 7.814693 2.538732 9.808739 0.000000 25 C 2.090460 7.665233 5.631745 7.939170 0.000000 26 C 8.867265 3.027795 11.110806 1.403536 9.066503 27 C 7.967186 3.776056 9.768986 1.403097 7.735146 28 C 9.902021 4.411003 12.216012 2.425655 9.887827 29 C 9.101798 4.958185 11.003974 2.426341 8.677893 30 C 10.013173 5.218877 12.173265 2.803394 9.715345 31 C 11.237824 6.623927 13.444019 4.232146 10.789944 32 H 4.949877 4.212658 4.842024 5.688364 6.037973 33 H 3.199432 3.826242 6.132555 4.653797 3.871253 34 H 2.647200 4.612649 5.109935 6.055862 4.137460 35 H 6.408513 4.867945 5.730487 4.897909 6.525806 36 H 6.153646 5.780849 4.318389 6.396823 6.581034 37 H 7.009483 4.632846 5.933854 5.356776 7.592733 38 H 3.678900 5.671670 5.126306 5.627397 3.141305 39 H 4.692697 7.284665 3.373291 7.429565 4.283515 40 H 5.051754 8.515213 2.162594 9.987237 6.329772 41 H 5.783678 9.439100 2.145284 9.846769 5.544602 42 H 1.081146 6.945003 5.175185 8.204196 3.150037 43 H 7.613080 1.080658 9.825684 2.948348 8.470867 44 H 3.136134 8.483576 6.221946 8.501390 1.081456 45 H 9.028248 2.731562 11.354287 2.165079 9.454936 46 H 7.355200 4.040575 8.863948 2.147067 7.014686 47 H 10.759537 5.071041 13.206339 3.408771 10.806462 48 H 9.421304 5.899878 11.157084 3.409712 8.769226 26 27 28 29 30 26 C 0.000000 27 C 2.414898 0.000000 28 C 1.385003 2.789211 0.000000 29 C 2.789952 1.385888 2.427559 0.000000 30 C 2.412537 2.411956 1.403173 1.402027 0.000000 31 C 3.718296 3.718798 2.452888 2.453057 1.428753 32 H 6.807882 6.142892 8.076238 7.522088 8.394003 33 H 5.738178 4.959788 6.839686 6.198934 7.043294 34 H 7.086704 6.512060 8.305810 7.819866 8.635115 35 H 6.232604 4.691343 7.174137 5.877940 7.027035 36 H 7.688180 6.368773 8.748473 7.609289 8.719207 37 H 6.511518 5.555117 7.610496 6.806268 7.744110 38 H 6.954669 5.279605 7.809773 6.356605 7.553947 39 H 8.817836 7.032476 9.705327 8.109305 9.394944 40 H 11.155258 10.247377 12.393017 11.579150 12.592922 41 H 11.227310 9.501406 12.162735 10.582357 11.874228 42 H 9.187609 8.518491 10.302620 9.708778 10.544983 43 H 2.920913 4.321538 4.256385 5.321903 5.299621 44 H 9.627903 8.146605 10.337192 8.967348 10.038216 45 H 1.084928 3.404771 2.130649 3.874773 3.389068 46 H 3.393548 1.084129 3.873267 2.147422 3.398251 47 H 2.146936 3.873959 1.084759 3.410179 2.159508 48 H 3.874832 2.148361 3.410350 1.084889 2.158369 31 32 33 34 35 31 C 0.000000 32 H 9.794408 0.000000 33 H 8.360694 3.254355 0.000000 34 H 9.996248 2.607252 1.779210 0.000000 35 H 8.269128 3.059477 4.261129 4.746719 0.000000 36 H 9.998833 2.497919 4.715543 4.528496 1.776186 37 H 9.053648 2.474952 4.853911 4.877713 1.774262 38 H 8.721304 4.034480 2.598599 3.460846 3.488672 39 H 10.544224 4.314652 4.530236 4.582703 3.541097 40 H 13.950821 4.494649 6.149420 4.651030 6.443844 41 H 13.019589 5.801917 6.603031 6.118655 5.555427 42 H 11.815741 4.914331 3.582182 2.547510 6.844407 43 H 6.633983 5.145532 4.666368 5.394024 5.924541 44 H 11.015544 6.968989 4.766076 5.189647 7.120631 45 H 4.581556 6.839056 5.932525 7.100849 6.698099 46 H 4.597540 5.576898 4.480158 6.010249 3.833364 47 H 2.675513 8.953358 7.723796 9.142550 8.193796 48 H 2.675958 8.051850 6.694825 8.346848 6.094224 36 37 38 39 40 36 H 0.000000 37 H 1.772352 0.000000 38 H 3.987312 4.820061 0.000000 39 H 3.162296 4.705039 2.415691 0.000000 40 H 4.939537 6.139199 6.056709 4.950982 0.000000 41 H 4.516472 6.283989 4.771802 2.499347 4.300192 42 H 6.420910 7.187006 4.510044 5.361898 4.694859 43 H 6.816265 5.593659 6.666335 8.345489 9.354875 44 H 7.264716 8.338494 3.665368 4.668336 7.147670 45 H 7.998409 6.724336 7.475771 9.320979 11.191609 46 H 5.538601 4.943257 4.375532 6.016717 9.492954 47 H 9.733986 8.524313 8.837640 10.761952 13.294802 48 H 7.855453 7.219058 6.447820 8.085810 11.922147 41 42 43 44 45 41 H 0.000000 42 H 6.246763 0.000000 43 H 10.484418 7.607881 0.000000 44 H 5.812516 4.167118 9.291366 0.000000 45 H 11.664361 9.225740 2.259240 10.099189 0.000000 46 H 8.483752 7.971365 4.792891 7.400850 4.297624 47 H 13.213239 11.112353 4.705282 11.263065 2.453197 48 H 10.527303 10.117962 6.343620 8.939325 4.959629 46 47 48 46 H 0.000000 47 H 4.958022 0.000000 48 H 2.480200 4.306000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740047 0.0624641 0.0595166 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0147726847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000033 0.000045 -0.000047 Rot= 1.000000 -0.000035 -0.000002 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3573. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3397 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1624 721. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20774284 A.U. after 7 cycles NFock= 7 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 0.000013945 -0.000005725 0.000007185 2 9 -0.000001425 -0.000010638 0.000002842 3 9 -0.000013220 0.000001263 -0.000004487 4 8 -0.000029616 0.000025808 0.000008855 5 7 -0.000016283 0.000028463 -0.000004513 6 7 -0.000017346 0.000010146 0.000009631 7 7 0.000015663 -0.000005046 -0.000002515 8 7 -0.000021632 -0.000007208 0.000005959 9 7 0.000002395 -0.000020567 -0.000001557 10 6 0.000002003 -0.000006493 -0.000000955 11 6 0.000004225 0.000016697 -0.000002842 12 6 -0.000004910 -0.000006109 -0.000015299 13 6 0.000001941 -0.000001456 0.000020542 14 6 -0.000000986 0.000006375 0.000010831 15 6 0.000002225 -0.000004211 -0.000030281 16 6 0.000021034 0.000004894 -0.000017750 17 6 -0.000001631 0.000001694 -0.000003459 18 6 0.000028427 0.000001698 0.000005608 19 6 -0.000029938 -0.000000937 -0.000021244 20 6 0.000005158 0.000003904 -0.000005208 21 6 0.000015384 -0.000005095 0.000016761 22 6 -0.000013062 -0.000007330 -0.000011385 23 6 0.000016480 -0.000004510 0.000029335 24 6 -0.000010733 -0.000007648 -0.000008986 25 6 0.000026461 -0.000017372 -0.000000139 26 6 -0.000012678 0.000006359 -0.000007039 27 6 0.000002093 -0.000011879 0.000026219 28 6 0.000004452 0.000001522 -0.000020511 29 6 0.000007144 0.000003065 -0.000007954 30 6 0.000000521 -0.000022351 0.000012387 31 6 -0.000000010 0.000047596 -0.000004572 32 1 -0.000006693 -0.000004042 0.000001120 33 1 -0.000000686 0.000005810 -0.000001015 34 1 0.000008716 -0.000002995 0.000000811 35 1 -0.000001317 -0.000000160 -0.000002719 36 1 -0.000003982 -0.000001998 -0.000006138 37 1 0.000003962 -0.000003223 -0.000006092 38 1 0.000009138 -0.000013475 0.000012334 39 1 -0.000003208 0.000005257 0.000000229 40 1 0.000004835 0.000000259 0.000001075 41 1 0.000001606 0.000003370 0.000003786 42 1 -0.000001151 -0.000004389 0.000006873 43 1 -0.000002698 -0.000006181 -0.000000985 44 1 -0.000002576 0.000002320 0.000006870 45 1 0.000002669 0.000001819 0.000002046 46 1 -0.000003832 0.000003706 -0.000003904 47 1 -0.000001954 -0.000001980 -0.000003209 48 1 0.000001090 0.000000994 0.000003457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047596 RMS 0.000011574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038660 RMS 0.000007790 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= -1.21D-07 DEPred=-1.41D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 5.29D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00147 0.00339 0.00404 0.00679 0.00699 Eigenvalues --- 0.00871 0.00993 0.01276 0.01486 0.01628 Eigenvalues --- 0.01708 0.01748 0.01800 0.01971 0.02052 Eigenvalues --- 0.02060 0.02124 0.02132 0.02156 0.02167 Eigenvalues --- 0.02170 0.02172 0.02182 0.02202 0.02207 Eigenvalues --- 0.02220 0.02233 0.02252 0.02262 0.02273 Eigenvalues --- 0.02305 0.02404 0.02501 0.02504 0.02831 Eigenvalues --- 0.03089 0.03881 0.04741 0.04919 0.05290 Eigenvalues --- 0.05425 0.05603 0.05684 0.05754 0.05857 Eigenvalues --- 0.06648 0.07890 0.08321 0.09338 0.12795 Eigenvalues --- 0.14634 0.15821 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16011 0.16071 0.16097 0.16230 0.16906 Eigenvalues --- 0.17482 0.18836 0.19065 0.21977 0.22228 Eigenvalues --- 0.22559 0.22847 0.23232 0.23512 0.24014 Eigenvalues --- 0.24288 0.24669 0.24713 0.24959 0.24982 Eigenvalues --- 0.25000 0.25114 0.25376 0.25730 0.26119 Eigenvalues --- 0.26804 0.27642 0.28610 0.29256 0.30343 Eigenvalues --- 0.31542 0.32720 0.32981 0.33443 0.34418 Eigenvalues --- 0.34454 0.34509 0.34587 0.34787 0.34994 Eigenvalues --- 0.35386 0.35397 0.35404 0.35476 0.35493 Eigenvalues --- 0.35536 0.35612 0.35802 0.35889 0.35996 Eigenvalues --- 0.36266 0.39965 0.41261 0.41581 0.42295 Eigenvalues --- 0.42752 0.43065 0.44393 0.45263 0.46223 Eigenvalues --- 0.46477 0.46647 0.47319 0.47479 0.47528 Eigenvalues --- 0.47947 0.48238 0.48793 0.50219 0.52133 Eigenvalues --- 0.52803 0.53100 0.55269 0.56777 0.61007 Eigenvalues --- 0.62569 0.65301 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.04118726D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15038 0.47971 -0.34763 -0.22564 -0.28277 RFO-DIIS coefs: 0.11709 0.09109 0.02924 -0.02420 0.01272 Iteration 1 RMS(Cart)= 0.00083225 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30765 0.00001 0.00024 -0.00010 0.00014 3.30779 R2 3.23606 -0.00001 -0.00007 0.00002 -0.00005 3.23601 R3 2.55578 0.00000 0.00003 -0.00001 0.00002 2.55580 R4 2.53359 0.00001 -0.00007 0.00005 -0.00002 2.53357 R5 2.65621 -0.00002 -0.00011 0.00004 -0.00007 2.65615 R6 1.84687 -0.00002 -0.00002 -0.00000 -0.00002 1.84684 R7 2.55367 -0.00001 -0.00014 0.00010 -0.00004 2.55363 R8 2.73946 -0.00001 -0.00007 0.00005 -0.00002 2.73944 R9 2.53654 -0.00001 0.00011 -0.00010 0.00002 2.53655 R10 2.45426 -0.00001 -0.00001 -0.00001 -0.00002 2.45424 R11 2.60282 0.00001 0.00007 -0.00002 0.00005 2.60287 R12 2.50154 -0.00001 0.00001 -0.00002 -0.00001 2.50153 R13 2.50223 -0.00000 -0.00006 0.00007 0.00001 2.50223 R14 2.55760 0.00002 0.00006 -0.00002 0.00005 2.55765 R15 2.19833 -0.00000 0.00005 -0.00003 0.00002 2.19834 R16 2.95211 -0.00001 0.00005 -0.00002 0.00003 2.95214 R17 2.92389 -0.00002 0.00004 -0.00006 -0.00002 2.92387 R18 2.90092 -0.00000 0.00012 -0.00013 -0.00000 2.90091 R19 2.89349 -0.00000 0.00001 -0.00003 -0.00002 2.89347 R20 2.84554 -0.00000 -0.00004 0.00002 -0.00002 2.84553 R21 2.06781 0.00001 -0.00006 0.00005 -0.00001 2.06780 R22 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00007 0.00005 -0.00002 2.05952 R24 2.63785 -0.00001 -0.00002 -0.00002 -0.00005 2.63780 R25 2.64004 0.00000 0.00011 -0.00006 0.00005 2.64009 R26 2.06157 -0.00000 0.00004 -0.00003 0.00001 2.06158 R27 2.06543 0.00001 -0.00005 0.00004 -0.00000 2.06542 R28 2.06570 0.00000 -0.00002 0.00003 0.00000 2.06570 R29 2.61778 0.00002 -0.00003 0.00005 0.00001 2.61780 R30 2.63001 -0.00000 -0.00006 0.00002 -0.00003 2.62998 R31 2.04867 -0.00000 -0.00001 0.00000 -0.00000 2.04867 R32 2.59595 -0.00000 -0.00001 0.00000 -0.00001 2.59593 R33 2.77835 -0.00001 0.00002 -0.00003 -0.00002 2.77833 R34 2.62144 -0.00002 0.00004 -0.00005 -0.00001 2.62143 R35 2.04739 -0.00000 0.00002 -0.00002 -0.00000 2.04739 R36 2.61972 0.00001 0.00006 -0.00002 0.00004 2.61976 R37 2.04875 -0.00000 0.00003 -0.00003 0.00000 2.04875 R38 2.04307 0.00000 -0.00005 0.00004 -0.00001 2.04306 R39 2.04215 -0.00000 0.00001 -0.00001 -0.00000 2.04214 R40 2.65230 -0.00001 0.00006 -0.00005 0.00001 2.65231 R41 2.65147 -0.00002 0.00011 -0.00011 -0.00000 2.65147 R42 2.04366 0.00000 -0.00003 0.00003 -0.00000 2.04365 R43 2.61728 0.00001 0.00001 0.00002 0.00003 2.61730 R44 2.05022 0.00000 -0.00005 0.00004 -0.00002 2.05020 R45 2.61895 0.00001 -0.00006 0.00005 -0.00000 2.61895 R46 2.04871 0.00000 -0.00004 0.00003 -0.00000 2.04871 R47 2.65161 -0.00001 0.00006 -0.00007 -0.00001 2.65160 R48 2.04990 -0.00000 -0.00001 -0.00000 -0.00001 2.04988 R49 2.64945 -0.00001 0.00006 -0.00005 0.00001 2.64946 R50 2.05014 -0.00000 -0.00000 -0.00001 -0.00001 2.05013 R51 2.69995 0.00001 -0.00010 0.00008 -0.00002 2.69993 A1 1.56291 0.00000 -0.00008 0.00006 -0.00003 1.56288 A2 1.87006 -0.00001 -0.00014 0.00016 0.00001 1.87008 A3 2.09783 -0.00003 -0.00000 0.00000 -0.00000 2.09783 A4 1.91005 0.00002 0.00004 -0.00003 0.00001 1.91006 A5 2.27491 0.00001 -0.00002 0.00002 -0.00000 2.27491 A6 1.95710 0.00001 -0.00005 0.00006 0.00001 1.95711 A7 1.79343 -0.00001 -0.00020 0.00019 -0.00000 1.79343 A8 1.79159 -0.00000 -0.00031 0.00027 -0.00003 1.79156 A9 1.87340 0.00002 -0.00007 0.00012 0.00005 1.87345 A10 1.90494 -0.00002 0.00012 -0.00009 0.00003 1.90496 A11 1.93178 -0.00000 0.00001 -0.00004 -0.00003 1.93175 A12 1.91906 0.00000 -0.00025 0.00019 -0.00005 1.91900 A13 1.90802 -0.00001 0.00004 -0.00005 -0.00001 1.90802 A14 1.92595 0.00002 0.00013 -0.00012 0.00001 1.92596 A15 1.94204 0.00001 0.00008 -0.00004 0.00004 1.94207 A16 1.97197 0.00000 -0.00012 0.00012 0.00000 1.97197 A17 1.85467 -0.00000 -0.00014 0.00008 -0.00006 1.85461 A18 1.91977 -0.00000 -0.00012 0.00006 -0.00006 1.91971 A19 1.89967 -0.00000 0.00014 -0.00013 0.00000 1.89968 A20 1.87204 0.00000 0.00017 -0.00009 0.00007 1.87211 A21 1.94727 -0.00003 -0.00005 -0.00001 -0.00006 1.94721 A22 1.89236 -0.00000 0.00005 -0.00007 -0.00002 1.89234 A23 1.87700 0.00002 -0.00004 0.00009 0.00005 1.87705 A24 1.89543 0.00001 0.00006 -0.00002 0.00004 1.89547 A25 1.94506 0.00001 -0.00000 -0.00000 -0.00000 1.94505 A26 1.90574 -0.00000 -0.00002 0.00002 -0.00000 1.90574 A27 2.14845 0.00002 0.00018 -0.00008 0.00010 2.14855 A28 2.10574 -0.00001 -0.00009 0.00004 -0.00005 2.10569 A29 2.02898 -0.00001 -0.00009 0.00004 -0.00004 2.02894 A30 1.92542 0.00000 0.00012 -0.00008 0.00004 1.92545 A31 1.93096 0.00000 -0.00002 0.00003 0.00001 1.93098 A32 1.91986 0.00000 -0.00008 0.00006 -0.00002 1.91984 A33 1.89962 -0.00000 0.00001 -0.00001 -0.00000 1.89961 A34 1.89640 -0.00000 -0.00001 -0.00001 -0.00002 1.89638 A35 1.89082 -0.00000 -0.00002 0.00001 -0.00001 1.89081 A36 1.98164 -0.00001 0.00004 -0.00005 -0.00001 1.98162 A37 2.10870 -0.00001 -0.00002 -0.00001 -0.00002 2.10867 A38 2.19247 0.00001 -0.00002 0.00006 0.00004 2.19251 A39 2.08304 0.00000 0.00004 -0.00004 0.00000 2.08304 A40 2.04174 -0.00001 -0.00011 0.00007 -0.00004 2.04170 A41 2.15841 0.00000 0.00007 -0.00003 0.00004 2.15845 A42 2.13452 0.00000 0.00004 -0.00003 0.00002 2.13454 A43 2.05598 0.00000 -0.00001 0.00002 0.00001 2.05599 A44 2.09265 -0.00000 -0.00003 0.00001 -0.00003 2.09262 A45 2.00020 -0.00001 -0.00001 -0.00002 -0.00003 2.00018 A46 2.07705 -0.00000 0.00005 -0.00006 -0.00000 2.07705 A47 2.20592 0.00001 -0.00004 0.00007 0.00003 2.20595 A48 2.04883 -0.00000 0.00000 -0.00001 -0.00000 2.04883 A49 2.11063 -0.00000 0.00003 -0.00003 -0.00000 2.11063 A50 2.12373 0.00000 -0.00003 0.00003 0.00000 2.12373 A51 2.06670 0.00000 0.00001 0.00001 0.00001 2.06672 A52 2.12129 -0.00000 0.00002 -0.00002 0.00000 2.12129 A53 2.09520 0.00000 -0.00003 0.00002 -0.00002 2.09518 A54 1.92740 -0.00001 0.00015 -0.00014 0.00001 1.92741 A55 2.14417 0.00001 -0.00015 0.00009 -0.00006 2.14411 A56 2.21159 0.00001 0.00001 0.00005 0.00006 2.21165 A57 1.92290 0.00001 0.00011 -0.00005 0.00006 1.92296 A58 2.10642 -0.00001 -0.00010 0.00002 -0.00007 2.10634 A59 2.25386 0.00000 -0.00001 0.00002 0.00001 2.25387 A60 2.06908 0.00000 0.00005 -0.00001 0.00003 2.06911 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08518 A62 2.12892 -0.00000 -0.00004 0.00001 -0.00003 2.12889 A63 2.12544 0.00001 -0.00007 0.00010 0.00003 2.12547 A64 2.08554 -0.00000 0.00003 -0.00004 -0.00001 2.08553 A65 2.07221 -0.00001 0.00004 -0.00006 -0.00002 2.07219 A66 2.00227 0.00001 0.00032 -0.00030 0.00002 2.00229 A67 2.12285 -0.00000 -0.00018 0.00018 -0.00000 2.12284 A68 2.15805 -0.00001 -0.00013 0.00012 -0.00001 2.15804 A69 2.10984 0.00000 -0.00002 0.00003 0.00000 2.10984 A70 2.10118 0.00000 0.00006 -0.00002 0.00004 2.10121 A71 2.07215 -0.00000 -0.00004 -0.00000 -0.00004 2.07211 A72 2.11027 0.00001 0.00001 0.00001 0.00003 2.11030 A73 2.07355 -0.00000 0.00000 -0.00002 -0.00002 2.07352 A74 2.09937 -0.00000 -0.00002 0.00001 -0.00001 2.09936 A75 2.09137 0.00000 -0.00008 0.00006 -0.00001 2.09136 A76 2.09902 -0.00000 -0.00001 0.00001 -0.00000 2.09901 A77 2.09279 -0.00000 0.00009 -0.00007 0.00002 2.09281 A78 2.09087 0.00000 -0.00009 0.00007 -0.00003 2.09084 A79 2.09988 0.00000 0.00002 0.00000 0.00002 2.09989 A80 2.09244 -0.00000 0.00007 -0.00007 0.00001 2.09245 A81 2.09181 -0.00001 0.00013 -0.00011 0.00002 2.09183 A82 2.09487 0.00001 -0.00009 0.00007 -0.00002 2.09485 A83 2.09651 0.00000 -0.00005 0.00005 -0.00000 2.09650 A84 3.14140 -0.00001 0.00016 -0.00023 -0.00008 3.14132 A85 3.14066 0.00004 0.00022 0.00059 0.00082 3.14147 D1 0.00671 0.00000 0.00011 -0.00013 -0.00002 0.00669 D2 3.12023 0.00000 -0.00000 -0.00001 -0.00002 3.12022 D3 -0.00432 -0.00000 -0.00019 0.00022 0.00003 -0.00429 D4 3.13267 0.00000 0.00007 0.00008 0.00014 3.13282 D5 -2.80325 0.00000 0.00031 0.00002 0.00033 -2.80292 D6 -0.72401 0.00001 0.00004 0.00026 0.00031 -0.72370 D7 1.39893 0.00001 0.00029 0.00003 0.00032 1.39925 D8 3.11350 -0.00000 0.00063 -0.00042 0.00021 3.11371 D9 -0.00091 -0.00000 0.00008 -0.00025 -0.00017 -0.00108 D10 -0.98216 0.00000 -0.00014 0.00013 -0.00001 -0.98217 D11 1.10441 -0.00000 -0.00006 0.00005 -0.00001 1.10440 D12 -3.12016 -0.00000 -0.00008 0.00008 0.00000 -3.12016 D13 2.12580 0.00000 0.00055 -0.00009 0.00047 2.12627 D14 -2.07081 -0.00001 0.00063 -0.00017 0.00046 -2.07035 D15 -0.01220 -0.00000 0.00061 -0.00014 0.00047 -0.01172 D16 -0.00416 0.00001 0.00004 0.00017 0.00020 -0.00395 D17 -3.13876 -0.00000 -0.00010 0.00005 -0.00005 -3.13881 D18 -3.11493 0.00001 -0.00059 0.00036 -0.00023 -3.11516 D19 0.03365 0.00000 -0.00073 0.00025 -0.00048 0.03317 D20 -0.00708 0.00000 0.00000 -0.00000 0.00000 -0.00708 D21 -3.11902 -0.00000 0.00012 -0.00012 0.00000 -3.11902 D22 0.00371 -0.00000 -0.00016 0.00018 0.00002 0.00373 D23 -3.13405 -0.00000 -0.00002 -0.00003 -0.00005 -3.13410 D24 0.00576 -0.00000 -0.00017 0.00026 0.00009 0.00585 D25 -3.14056 0.00000 0.00007 0.00001 0.00008 -3.14048 D26 0.00712 -0.00001 -0.00013 -0.00001 -0.00014 0.00698 D27 3.14139 0.00000 0.00001 0.00012 0.00013 3.14152 D28 -0.00817 0.00001 0.00019 -0.00016 0.00003 -0.00815 D29 3.13825 0.00000 -0.00005 0.00009 0.00004 3.13829 D30 -0.92080 -0.00000 -0.00010 -0.00001 -0.00011 -0.92091 D31 1.24885 -0.00000 -0.00028 0.00012 -0.00015 1.24869 D32 -2.98612 -0.00000 -0.00023 0.00013 -0.00010 -2.98623 D33 -2.99095 0.00001 -0.00007 -0.00007 -0.00014 -2.99109 D34 -0.82129 0.00001 -0.00025 0.00006 -0.00019 -0.82148 D35 1.22692 0.00001 -0.00020 0.00006 -0.00013 1.22678 D36 1.17539 -0.00001 -0.00010 -0.00001 -0.00012 1.17527 D37 -2.93815 -0.00001 -0.00028 0.00012 -0.00016 -2.93831 D38 -0.88993 -0.00000 -0.00023 0.00012 -0.00011 -0.89004 D39 1.15926 -0.00002 0.00006 -0.00026 -0.00020 1.15906 D40 -0.92550 -0.00000 -0.00002 -0.00014 -0.00016 -0.92566 D41 -3.02546 -0.00001 -0.00003 -0.00015 -0.00018 -3.02564 D42 -3.07328 -0.00001 -0.00010 -0.00006 -0.00016 -3.07344 D43 1.12514 0.00001 -0.00017 0.00005 -0.00012 1.12503 D44 -0.97482 0.00000 -0.00018 0.00005 -0.00014 -0.97495 D45 -0.96720 -0.00001 -0.00012 -0.00007 -0.00019 -0.96740 D46 -3.05196 0.00001 -0.00019 0.00004 -0.00015 -3.05212 D47 1.13126 0.00000 -0.00021 0.00003 -0.00017 1.13109 D48 -3.09649 0.00000 -0.00014 -0.00002 -0.00016 -3.09665 D49 0.05078 0.00000 -0.00008 -0.00000 -0.00008 0.05070 D50 1.12670 -0.00001 -0.00008 -0.00011 -0.00019 1.12650 D51 -2.00921 -0.00001 -0.00003 -0.00009 -0.00012 -2.00933 D52 -0.98597 -0.00002 0.00011 -0.00024 -0.00013 -0.98610 D53 2.16131 -0.00001 0.00017 -0.00022 -0.00006 2.16125 D54 1.12746 0.00000 -0.00002 -0.00011 -0.00014 1.12732 D55 -0.97550 0.00000 -0.00010 -0.00007 -0.00017 -0.97567 D56 -3.06390 -0.00000 -0.00001 -0.00014 -0.00016 -3.06406 D57 -1.07138 -0.00000 0.00015 -0.00028 -0.00013 -1.07151 D58 3.10884 -0.00000 0.00008 -0.00023 -0.00016 3.10868 D59 1.02043 -0.00000 0.00017 -0.00031 -0.00014 1.02029 D60 -3.11769 0.00000 -0.00006 -0.00012 -0.00018 -3.11787 D61 1.06253 -0.00000 -0.00014 -0.00007 -0.00021 1.06232 D62 -1.02587 -0.00000 -0.00005 -0.00015 -0.00020 -1.02607 D63 1.93228 -0.00000 0.00003 0.00008 0.00011 1.93239 D64 -1.24097 0.00000 -0.00009 0.00021 0.00012 -1.24086 D65 -2.16913 0.00000 -0.00003 0.00015 0.00012 -2.16901 D66 0.94080 0.00001 -0.00016 0.00028 0.00012 0.94093 D67 -0.10569 0.00000 0.00017 -0.00003 0.00014 -0.10556 D68 3.00424 0.00000 0.00004 0.00010 0.00014 3.00438 D69 -0.00056 -0.00000 -0.00005 0.00007 0.00002 -0.00054 D70 -3.14114 0.00000 0.00009 -0.00004 0.00005 -3.14109 D71 3.13558 -0.00001 -0.00010 0.00005 -0.00005 3.13553 D72 -0.00500 -0.00000 0.00004 -0.00005 -0.00002 -0.00501 D73 3.14056 -0.00000 -0.00000 -0.00004 -0.00004 3.14051 D74 0.00743 -0.00000 -0.00008 0.00001 -0.00006 0.00737 D75 0.00427 0.00000 0.00005 -0.00003 0.00002 0.00430 D76 -3.12885 -0.00000 -0.00003 0.00003 0.00000 -3.12885 D77 -3.13847 0.00000 0.00005 -0.00002 0.00004 -3.13843 D78 0.00314 0.00000 0.00007 -0.00003 0.00004 0.00318 D79 0.00213 0.00000 -0.00008 0.00008 0.00001 0.00213 D80 -3.13945 0.00000 -0.00006 0.00007 0.00001 -3.13944 D81 -0.00081 -0.00000 -0.00009 0.00007 -0.00002 -0.00083 D82 -3.14104 -0.00000 0.00001 -0.00001 -0.00000 -3.14105 D83 3.13214 0.00000 -0.00001 0.00001 0.00000 3.13214 D84 -0.00809 0.00000 0.00009 -0.00007 0.00002 -0.00807 D85 0.00141 0.00000 0.00024 -0.00027 -0.00003 0.00137 D86 -3.13508 -0.00000 -0.00005 -0.00012 -0.00016 -3.13524 D87 3.13883 0.00000 0.00009 -0.00004 0.00005 3.13888 D88 0.00234 -0.00000 -0.00019 0.00011 -0.00008 0.00226 D89 -3.04666 -0.00001 -0.00119 -0.00018 -0.00137 -3.04803 D90 0.09538 -0.00001 -0.00129 -0.00010 -0.00139 0.09399 D91 0.09926 -0.00001 -0.00103 -0.00042 -0.00145 0.09781 D92 -3.04188 -0.00001 -0.00114 -0.00034 -0.00148 -3.04335 D93 -3.14152 0.00000 -0.00010 0.00010 -0.00001 -3.14152 D94 0.00171 0.00000 0.00004 -0.00004 -0.00000 0.00171 D95 0.00006 0.00000 -0.00012 0.00011 -0.00002 0.00005 D96 -3.13990 0.00000 0.00002 -0.00003 -0.00001 -3.13991 D97 3.14090 -0.00000 0.00018 -0.00017 0.00002 3.14092 D98 -0.00233 -0.00000 0.00004 -0.00003 0.00001 -0.00233 D99 -0.00203 -0.00000 0.00009 -0.00009 -0.00000 -0.00203 D100 3.13792 -0.00000 -0.00005 0.00004 -0.00001 3.13791 D101 -3.13660 -0.00000 -0.00015 0.00004 -0.00011 -3.13671 D102 0.01219 -0.00000 -0.00025 0.00004 -0.00022 0.01197 D103 0.00454 -0.00000 -0.00004 -0.00004 -0.00008 0.00446 D104 -3.12985 -0.00000 -0.00015 -0.00004 -0.00019 -3.13005 D105 3.13756 0.00000 0.00013 -0.00004 0.00009 3.13764 D106 -0.00206 0.00000 0.00011 -0.00003 0.00008 -0.00198 D107 -0.00360 0.00000 0.00003 0.00003 0.00006 -0.00353 D108 3.13997 0.00000 0.00001 0.00005 0.00006 3.14003 D109 -0.00239 0.00000 0.00003 0.00002 0.00005 -0.00234 D110 -3.14050 -0.00000 -0.00001 0.00000 -0.00001 -3.14051 D111 3.13212 0.00000 0.00013 0.00003 0.00016 3.13228 D112 -0.00599 0.00000 0.00010 0.00001 0.00010 -0.00589 D113 0.00052 -0.00000 -0.00000 -0.00001 -0.00001 0.00051 D114 -3.13981 -0.00000 -0.00002 -0.00000 -0.00002 -3.13983 D115 3.14011 -0.00000 0.00002 -0.00002 -0.00001 3.14010 D116 -0.00022 -0.00000 0.00000 -0.00001 -0.00001 -0.00023 D117 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D118 -3.14100 -0.00000 -0.00000 -0.00003 -0.00004 -3.14103 D119 3.13735 0.00000 0.00004 0.00002 0.00006 3.13741 D120 -0.00288 -0.00000 0.00003 -0.00001 0.00002 -0.00285 D121 0.00170 0.00000 -0.00001 -0.00000 -0.00002 0.00168 D122 -3.14126 0.00000 -0.00001 0.00003 0.00002 -3.14124 D123 -3.14116 -0.00000 0.00000 -0.00001 -0.00001 -3.14117 D124 -0.00093 0.00000 0.00001 0.00002 0.00002 -0.00091 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005392 0.000006 NO RMS Displacement 0.000832 0.000004 NO Predicted change in Energy=-8.427398D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750315 -1.709662 2.573772 2 9 0 -3.570417 -1.120698 1.741237 3 9 0 -7.010064 -1.117578 -1.430691 4 8 0 -0.870901 0.274174 -1.263775 5 7 0 -2.123695 2.043418 0.712440 6 7 0 1.548122 -1.021226 0.237975 7 7 0 -1.816168 2.736786 -0.405924 8 7 0 -3.475743 3.766174 0.720551 9 7 0 8.648040 0.956875 -1.667289 10 6 0 -1.559209 -0.214704 -0.140003 11 6 0 -0.888023 -1.565773 0.265720 12 6 0 -1.432727 0.805753 1.016125 13 6 0 -3.036870 -0.461953 -0.474527 14 6 0 -0.805981 -2.524908 -0.924983 15 6 0 0.476686 -1.384524 0.875734 16 6 0 -3.969142 -0.898782 0.468070 17 6 0 -3.516930 -0.260423 -1.770963 18 6 0 2.650538 -0.970443 1.062157 19 6 0 -5.304728 -1.126128 0.179078 20 6 0 -4.848897 -0.475130 -2.112526 21 6 0 -3.114237 2.668947 1.367630 22 6 0 2.403417 -1.312266 2.369507 23 6 0 -5.722067 -0.904865 -1.125219 24 6 0 3.945768 -0.565929 0.496187 25 6 0 -2.657249 3.757835 -0.357329 26 6 0 5.126655 -0.600138 1.253992 27 6 0 4.012022 -0.132188 -0.836539 28 6 0 6.336101 -0.209351 0.703719 29 6 0 5.216554 0.260268 -1.398468 30 6 0 6.388387 0.224896 -0.629538 31 6 0 7.633840 0.628339 -1.201715 32 1 0 -1.530380 -2.008818 1.032815 33 1 0 -0.373938 1.029815 1.169142 34 1 0 -1.853267 0.413249 1.941791 35 1 0 -0.150651 -2.116764 -1.695773 36 1 0 -1.796918 -2.690207 -1.355465 37 1 0 -0.406451 -3.489508 -0.601189 38 1 0 -1.065547 1.229768 -1.327677 39 1 0 -2.811476 0.067281 -2.526106 40 1 0 -5.990972 -1.463477 0.946599 41 1 0 -5.208147 -0.315301 -3.122863 42 1 0 -3.527941 2.299987 2.295848 43 1 0 3.086507 -1.347418 3.206149 44 1 0 -2.670990 4.518388 -1.126039 45 1 0 5.108270 -0.941059 2.283788 46 1 0 3.100867 -0.106672 -1.423464 47 1 0 7.242845 -0.240777 1.298290 48 1 0 5.256387 0.595537 -2.429475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439451 0.000000 3 F 8.752701 4.678922 0.000000 4 O 4.614186 4.273541 6.297155 0.000000 5 N 5.080365 3.628093 6.201734 2.933453 0.000000 6 N 2.562497 5.335648 8.719878 3.128096 4.806184 7 N 5.936019 4.750566 6.548498 2.773787 1.351322 8 N 7.160920 4.993224 6.400805 4.787151 2.189974 9 N 9.352597 12.853990 15.796694 9.551918 11.084853 10 C 3.864373 2.899111 5.673877 1.405572 2.478794 11 C 2.834072 3.093619 6.368522 2.392708 3.840924 12 C 3.676853 2.967612 6.386924 2.407523 1.449647 13 C 5.019131 2.372388 4.138884 2.419963 2.918846 14 C 3.915096 4.089333 6.381768 2.820258 5.028631 15 C 1.750406 4.147016 7.838512 3.024032 4.305744 16 C 5.231136 1.352472 3.591709 3.738209 3.481656 17 C 6.259905 3.616419 3.612822 2.746726 3.662797 18 C 2.538162 6.259713 9.978134 4.399950 5.656762 19 C 6.537479 2.334139 2.345122 4.868418 4.522108 20 C 7.405177 4.111297 2.355478 4.135975 4.663716 21 C 5.963368 3.835243 6.111124 4.206161 1.342286 22 C 1.712423 6.009835 10.153474 5.141857 5.873775 23 C 7.498131 3.590648 1.340707 4.994312 5.001764 24 C 3.979372 7.638779 11.137658 5.196493 6.610132 25 C 7.077879 5.388687 6.623350 4.018529 2.090051 26 C 4.703745 8.726251 12.440869 6.563097 7.736230 27 C 4.975678 8.069415 11.081984 4.918393 6.691758 28 C 6.078572 10.002305 13.546243 7.486368 8.754610 29 C 6.293378 9.432692 12.304051 6.088961 7.843139 30 C 6.766946 10.325162 13.489350 7.287108 8.807013 31 C 8.191670 11.715608 14.749393 8.512338 10.043702 32 H 2.768684 2.335032 6.073723 3.304738 4.107953 33 H 3.277448 3.894802 7.443695 2.595583 2.073070 34 H 3.418303 2.311238 6.348986 3.355598 2.059583 35 H 4.382520 4.949746 6.936872 2.534160 5.196105 36 H 4.784221 3.898490 5.445706 3.107004 5.175927 37 H 3.819206 4.594442 7.065538 3.849680 5.940355 38 H 5.211421 4.606224 6.392020 0.977307 2.437988 39 H 6.469362 4.494163 4.497995 2.324246 3.855689 40 H 6.939255 2.570609 2.609541 5.841260 5.225798 41 H 8.360573 5.195218 2.598846 4.755565 5.457742 42 H 5.870094 3.465615 6.139383 4.882079 2.131880 43 H 2.447225 6.819971 11.112779 6.186344 6.697952 44 H 8.011401 6.389799 7.119304 4.612228 3.131296 45 H 4.434705 8.697485 12.676062 7.057796 7.979822 46 H 4.906380 7.453162 10.161344 3.993180 6.039953 47 H 6.777715 10.858043 14.538278 8.524214 9.658822 48 H 7.116959 9.912254 12.425705 6.245461 8.150681 6 7 8 9 10 6 N 0.000000 7 N 5.084851 0.000000 8 N 6.956385 2.254501 0.000000 9 N 7.612605 10.689190 12.672018 0.000000 10 C 3.232468 2.974565 4.501227 10.387162 0.000000 11 C 2.496418 4.452479 5.944142 10.051705 1.562206 12 C 3.581736 2.428609 3.609068 10.432901 1.547243 13 C 4.673607 3.424434 4.415640 11.831014 1.535096 14 C 3.025778 5.382873 7.029447 10.102096 2.553545 15 C 1.298729 4.887231 6.494264 8.872438 2.558333 16 C 5.523417 4.314686 4.697766 12.930448 2.577885 17 C 5.501764 3.706641 4.735275 12.226163 2.548489 18 C 1.377380 5.987509 7.751358 6.865455 4.442780 19 C 6.853906 5.237784 5.251000 14.227710 3.868000 20 C 6.837027 4.735646 5.282096 13.579993 3.844570 21 C 6.052362 2.198881 1.324124 12.267562 3.606454 22 C 2.315095 6.473232 7.941922 7.774320 4.817124 23 C 7.397803 5.388419 5.501949 14.500342 4.333170 24 C 2.454114 6.702360 8.596294 5.395455 5.552735 25 C 6.393666 1.323752 1.353450 11.720535 4.127226 26 C 3.743729 7.879922 9.661806 4.833045 6.840509 27 C 2.831214 6.510318 8.584193 4.834136 5.615210 28 C 4.878607 8.739023 10.586660 3.510958 7.940266 29 C 4.216345 7.521799 9.609248 3.511784 6.907988 30 C 5.072826 8.583374 10.567140 2.592056 7.974784 31 C 6.467591 9.715014 11.703160 1.163313 9.292476 32 H 3.329306 4.967132 6.101842 10.940115 2.143637 33 H 2.961107 2.733973 4.160539 9.457629 2.160453 34 H 4.065730 3.303326 3.919943 11.117484 2.194233 35 H 2.797394 5.290993 7.176616 9.320141 2.832365 36 H 4.063722 5.509470 6.986641 11.067773 2.768026 37 H 3.258369 6.386874 7.988270 10.143506 3.502268 38 H 3.788074 1.919418 4.054336 9.723352 1.934107 39 H 5.275518 3.551347 4.966270 11.526034 2.709460 40 H 7.585227 6.074579 5.807471 15.066227 4.730820 41 H 7.578967 5.310604 5.867836 13.990391 4.714056 42 H 6.405600 3.228084 2.152670 12.874972 4.016584 43 H 3.359031 7.332395 8.682749 7.745374 5.836304 44 H 7.095686 2.103186 2.150197 11.878458 4.960895 45 H 4.106877 8.289086 9.913982 5.634105 7.131454 46 H 2.451083 5.770432 7.927644 5.653469 4.834796 47 H 5.844933 9.686895 11.457642 3.493365 8.918830 48 H 4.845662 7.661641 9.809469 3.494969 7.235366 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526643 2.530296 0.000000 14 C 1.531158 3.905639 3.071736 0.000000 15 C 1.505788 2.909103 3.875489 2.487628 0.000000 16 C 3.158974 3.104706 1.395865 3.819747 4.490826 17 C 3.572558 3.639848 1.397075 3.632192 4.921136 18 C 3.675614 4.453093 5.913253 4.279323 2.220777 19 C 4.439379 4.407403 2.451838 4.838829 5.828966 20 C 4.747008 4.806177 2.442675 4.685832 6.174021 21 C 4.909489 2.534270 3.633464 6.128642 5.437583 22 C 3.914558 4.586245 6.197442 4.756511 2.439031 23 C 5.073411 5.090187 2.798188 5.180014 6.531342 24 C 4.941491 5.574948 7.050555 5.332582 3.584506 25 C 5.644391 3.478595 4.238450 6.574366 6.147020 26 C 6.171344 6.712570 8.345659 6.606727 4.730809 27 C 5.223081 5.827297 7.065881 5.380156 4.122963 28 C 7.363402 7.841092 9.450114 7.682695 5.978576 29 C 6.585575 7.095122 8.336323 6.652242 5.508510 30 C 7.546795 8.013453 9.451522 7.707635 6.309064 31 C 8.921302 9.335573 10.750888 9.013885 7.719603 32 H 1.094233 2.816314 2.633322 2.150367 2.107778 33 H 2.795985 1.093002 3.466732 4.148262 2.576564 34 H 2.767208 1.089848 2.829397 4.236505 3.130040 35 H 2.166740 4.187985 3.544024 1.090942 2.746338 36 H 2.172253 4.240143 2.697898 1.092975 3.442721 37 H 2.164301 4.703000 4.012635 1.093124 2.718858 38 H 3.222650 2.409983 2.734209 3.785119 3.750736 39 H 3.763087 3.872169 2.130696 3.647609 4.948966 40 H 5.149189 5.092331 3.427735 5.613697 6.468528 41 H 5.631132 5.713299 3.427774 5.393710 7.032023 42 H 5.102419 2.874082 3.942643 6.407997 5.624000 43 H 4.948807 5.464048 7.199109 5.796913 3.499054 44 H 6.490992 4.461594 5.036083 7.288807 6.982788 45 H 6.357547 6.887885 8.612848 6.912536 4.861157 46 H 4.570947 5.228536 6.220814 4.621667 3.715581 47 H 8.302580 8.743020 10.433808 8.657009 6.875145 48 H 7.049050 7.527323 8.585931 6.982333 6.139266 16 17 18 19 20 16 C 0.000000 17 C 2.371765 0.000000 18 C 6.646670 6.824101 0.000000 19 C 1.385278 2.783582 8.005643 0.000000 20 C 2.759154 1.391726 8.158767 2.425496 0.000000 21 C 3.777401 4.312092 6.824302 4.540209 5.000576 22 C 6.663027 7.300711 1.373709 8.015493 8.566533 23 C 2.368830 2.386403 8.653868 1.387198 1.386317 24 C 7.921955 7.805457 1.470229 9.272867 9.173863 25 C 4.907793 4.345551 7.248735 5.581216 5.079570 26 C 9.134570 9.163914 2.510993 10.499803 10.529042 27 C 8.123339 7.587800 2.482208 9.424501 8.958886 28 C 10.330967 10.159178 3.780360 11.688654 11.537160 29 C 9.444806 8.756918 3.762149 10.728846 10.117510 30 C 10.475963 9.982670 4.273428 11.798647 11.356313 31 C 11.821568 11.200608 5.702151 13.129787 12.564472 32 H 2.738371 3.855443 4.308033 3.969096 4.822648 33 H 4.139623 4.493032 3.627662 5.471838 5.749737 34 H 2.893130 4.123852 4.792976 4.170063 5.118643 35 H 4.554840 3.844931 4.094739 5.573235 4.994214 36 H 3.354555 3.005816 5.346246 4.135928 3.846335 37 H 4.532983 4.633621 4.296229 5.494316 5.577270 38 H 4.023219 2.902835 4.935739 5.078505 4.223317 39 H 3.352395 1.084110 6.617107 3.867628 2.148567 40 H 2.153060 3.866958 8.656334 1.083432 3.411659 41 H 3.843226 2.165839 8.927627 3.401409 1.084152 42 H 3.710465 4.805702 7.098683 4.401812 5.374008 43 H 7.581591 8.340179 2.220108 8.923282 9.592697 44 H 5.794144 4.895772 7.951988 6.363997 5.536394 45 H 9.257323 9.555017 2.744758 10.625187 10.894488 46 H 7.361411 6.628698 2.669683 8.617510 7.988074 47 H 11.261922 11.188989 4.655906 12.628463 12.565780 48 H 9.784637 8.839536 4.629713 11.013893 10.166787 21 22 23 24 25 21 C 0.000000 22 C 6.877377 0.000000 23 C 5.078110 8.854523 0.000000 24 C 7.814570 2.538738 9.808714 0.000000 25 C 2.090455 7.664979 5.632365 7.938719 0.000000 26 C 8.866348 3.027793 11.110728 1.403543 9.065178 27 C 7.967953 3.776099 9.768974 1.403096 7.735703 28 C 9.901225 4.411040 12.215899 2.425678 9.886594 29 C 9.102478 4.958250 11.003892 2.426359 8.678348 30 C 10.013088 5.218920 12.173133 2.803400 9.714900 31 C 11.237739 6.623964 13.443840 4.232142 10.789497 32 H 4.949969 4.212681 4.842114 5.688417 6.037932 33 H 3.199279 3.826215 6.132664 4.653936 3.871139 34 H 2.647239 4.612993 5.109950 6.056184 4.137462 35 H 6.408612 4.867954 5.730176 4.898002 6.525748 36 H 6.153951 5.780740 4.318247 6.396844 6.581314 37 H 7.009630 4.632577 5.933866 5.356618 7.592729 38 H 3.678729 5.671403 5.126483 5.627102 3.141054 39 H 4.692708 7.284593 3.373291 7.429371 4.283406 40 H 5.052702 8.515474 2.162588 9.987355 6.330564 41 H 5.784006 9.439067 2.145293 9.846547 5.544881 42 H 1.081143 6.945128 5.175806 8.204180 3.150043 43 H 7.613183 1.080656 9.825863 2.948380 8.470697 44 H 3.136126 8.483217 6.222600 8.500787 1.081454 45 H 9.026689 2.731552 11.354244 2.165099 9.452957 46 H 7.356751 4.040609 8.863986 2.147052 7.016193 47 H 10.758273 5.071061 13.206187 3.408785 10.804713 48 H 9.422546 5.899948 11.157004 3.409725 8.770379 26 27 28 29 30 26 C 0.000000 27 C 2.414892 0.000000 28 C 1.385018 2.789210 0.000000 29 C 2.789969 1.385888 2.427575 0.000000 30 C 2.412536 2.411943 1.403167 1.402033 0.000000 31 C 3.718283 3.718780 2.452861 2.453051 1.428743 32 H 6.808040 6.142836 8.076379 7.522034 8.394031 33 H 5.737636 4.960811 6.839355 6.199873 7.043591 34 H 7.086560 6.512928 8.305794 7.820684 8.635512 35 H 6.233075 4.690913 7.174520 5.877547 7.027037 36 H 7.688532 6.368401 8.748765 7.608938 8.719175 37 H 6.511944 5.554268 7.610797 6.805487 7.743864 38 H 6.953915 5.279947 7.809099 6.356865 7.553694 39 H 8.817512 7.032393 9.704971 8.109136 9.394642 40 H 11.155334 10.247526 12.393085 11.579261 12.592988 41 H 11.227027 9.501175 12.162386 10.582023 11.873840 42 H 9.186850 8.519293 10.301989 9.709511 10.545019 43 H 2.920882 4.321653 4.256432 5.322054 5.299724 44 H 9.626376 8.147043 10.335725 8.967673 10.037574 45 H 1.084917 3.404772 2.130630 3.874781 3.389044 46 H 3.393537 1.084128 3.873266 2.147417 3.398241 47 H 2.146943 3.873952 1.084752 3.410192 2.159507 48 H 3.874842 2.148365 3.410357 1.084881 2.158373 31 32 33 34 35 31 C 0.000000 32 H 9.794419 0.000000 33 H 8.361020 3.254110 0.000000 34 H 9.996654 2.607087 1.779201 0.000000 35 H 8.269098 3.059492 4.261286 4.746761 0.000000 36 H 9.998779 2.497842 4.715621 4.528412 1.776188 37 H 9.053374 2.475000 4.853803 4.877657 1.774253 38 H 8.721062 4.034406 2.598540 3.460726 3.488812 39 H 10.543881 4.314778 4.530223 4.582571 3.541116 40 H 13.950859 4.494632 6.149561 4.651141 6.443467 41 H 13.019136 5.802037 6.603047 6.118556 5.555189 42 H 11.815782 4.914398 3.581974 2.547482 6.844473 43 H 6.634087 5.145529 4.666402 5.394434 5.924518 44 H 11.014887 6.968935 4.765967 5.189645 7.120530 45 H 4.581511 6.839350 5.931390 7.100290 6.698913 46 H 4.597527 5.576730 4.481906 6.011548 3.832361 47 H 2.675493 8.953542 7.723112 9.142270 8.194359 48 H 2.675959 8.051727 6.696208 8.347956 6.093517 36 37 38 39 40 36 H 0.000000 37 H 1.772346 0.000000 38 H 3.987716 4.820140 0.000000 39 H 3.162826 4.705337 2.415756 0.000000 40 H 4.939075 6.139000 6.056873 4.950969 0.000000 41 H 4.516676 6.284164 4.771904 2.499304 4.300192 42 H 6.421103 7.187125 4.509843 5.361859 4.695812 43 H 6.816102 5.593311 6.666109 8.345437 9.355194 44 H 7.265018 8.338465 3.665123 4.668220 7.148483 45 H 7.999082 6.725313 7.474703 9.320634 11.191701 46 H 5.537832 4.941760 4.376557 6.016801 9.493138 47 H 9.734446 8.524905 8.836718 10.761519 13.294834 48 H 7.854853 7.217892 6.448492 8.085716 11.922269 41 42 43 44 45 41 H 0.000000 42 H 6.247020 0.000000 43 H 10.484414 7.608096 0.000000 44 H 5.812833 4.167130 9.291087 0.000000 45 H 11.664130 9.224352 2.259071 10.096998 0.000000 46 H 8.483584 7.972853 4.793013 7.402296 4.297626 47 H 13.212848 11.111275 4.705287 11.261045 2.453164 48 H 10.526960 10.119201 6.343793 8.940414 4.959629 46 47 48 46 H 0.000000 47 H 4.958014 0.000000 48 H 2.480206 4.306004 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739719 0.0624635 0.0595181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9932167364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000006 -0.000074 -0.000052 Rot= 1.000000 -0.000025 -0.000002 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3539 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2721 1529. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20774292 A.U. after 7 cycles NFock= 7 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 -0.000001051 -0.000003742 -0.000021772 2 9 0.000001010 -0.000005893 0.000000397 3 9 -0.000020331 0.000000111 -0.000004298 4 8 -0.000009848 0.000010790 0.000000393 5 7 -0.000012493 0.000045186 0.000033416 6 7 -0.000006843 0.000006282 0.000020232 7 7 0.000003278 -0.000002415 -0.000012371 8 7 0.000004118 -0.000014263 -0.000004503 9 7 -0.000022392 0.000002464 0.000013390 10 6 0.000001503 -0.000025417 0.000015331 11 6 0.000002365 0.000026764 -0.000012746 12 6 -0.000003135 -0.000006387 -0.000026100 13 6 -0.000003466 0.000001618 -0.000012752 14 6 -0.000002932 0.000000967 0.000003868 15 6 0.000002487 -0.000005124 0.000001122 16 6 0.000016748 -0.000003281 0.000006485 17 6 0.000007571 0.000004842 0.000007064 18 6 0.000010786 0.000002645 -0.000002595 19 6 -0.000030771 0.000000846 -0.000023806 20 6 -0.000012793 -0.000002154 -0.000000338 21 6 0.000005205 -0.000023597 -0.000003061 22 6 -0.000000466 -0.000005016 -0.000001510 23 6 0.000034382 0.000001574 0.000020974 24 6 -0.000000303 -0.000008164 -0.000008009 25 6 0.000012902 -0.000000782 0.000008666 26 6 -0.000003309 0.000009808 -0.000018698 27 6 -0.000000723 -0.000011344 0.000018902 28 6 -0.000018124 -0.000000153 -0.000015712 29 6 0.000009300 0.000001862 0.000008883 30 6 -0.000006449 0.000003228 0.000011166 31 6 0.000037185 -0.000000324 -0.000029136 32 1 -0.000000538 -0.000008806 0.000005625 33 1 0.000001523 0.000002937 -0.000001257 34 1 0.000003054 -0.000003473 0.000005987 35 1 -0.000002731 0.000001803 0.000000558 36 1 -0.000005493 -0.000001467 -0.000007307 37 1 0.000002992 -0.000003980 -0.000007205 38 1 0.000005231 0.000001796 0.000005540 39 1 -0.000000680 0.000004467 0.000002204 40 1 0.000005631 -0.000000580 0.000001783 41 1 0.000002162 0.000003644 0.000003974 42 1 -0.000003003 0.000001403 0.000011352 43 1 0.000001074 -0.000005173 -0.000002652 44 1 -0.000002691 0.000003528 0.000006496 45 1 0.000001554 -0.000002218 0.000008127 46 1 -0.000003551 0.000002989 -0.000004489 47 1 0.000001477 -0.000000982 -0.000001116 48 1 0.000000577 0.000003181 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045186 RMS 0.000011389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024771 RMS 0.000005980 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= -7.76D-08 DEPred=-8.43D-08 R= 9.21D-01 Trust test= 9.21D-01 RLast= 3.38D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00330 0.00404 0.00519 0.00710 Eigenvalues --- 0.00804 0.00988 0.01275 0.01487 0.01691 Eigenvalues --- 0.01705 0.01757 0.01799 0.01996 0.02049 Eigenvalues --- 0.02062 0.02125 0.02132 0.02158 0.02166 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02275 Eigenvalues --- 0.02394 0.02498 0.02500 0.02655 0.02895 Eigenvalues --- 0.03866 0.04077 0.04849 0.04987 0.05390 Eigenvalues --- 0.05606 0.05683 0.05746 0.05880 0.06198 Eigenvalues --- 0.06652 0.07968 0.08308 0.09333 0.12757 Eigenvalues --- 0.14642 0.15877 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16035 0.16087 0.16179 0.16202 0.17092 Eigenvalues --- 0.17560 0.18861 0.19307 0.21970 0.22279 Eigenvalues --- 0.22642 0.22951 0.23483 0.23796 0.24108 Eigenvalues --- 0.24427 0.24672 0.24739 0.24956 0.24990 Eigenvalues --- 0.25008 0.25301 0.25599 0.25842 0.26093 Eigenvalues --- 0.27133 0.27634 0.28943 0.29381 0.30446 Eigenvalues --- 0.31686 0.32621 0.33240 0.33354 0.34427 Eigenvalues --- 0.34462 0.34491 0.34580 0.34796 0.35075 Eigenvalues --- 0.35395 0.35400 0.35465 0.35476 0.35521 Eigenvalues --- 0.35589 0.35632 0.35784 0.35890 0.35988 Eigenvalues --- 0.36577 0.40279 0.41451 0.41638 0.42311 Eigenvalues --- 0.42822 0.43394 0.44710 0.45514 0.46211 Eigenvalues --- 0.46595 0.46768 0.47254 0.47505 0.47582 Eigenvalues --- 0.47823 0.48390 0.48680 0.49989 0.52411 Eigenvalues --- 0.52972 0.53480 0.55607 0.57067 0.61501 Eigenvalues --- 0.62910 0.66269 1.27528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.34524804D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.06328 -0.53885 -0.60747 -0.04580 0.09131 RFO-DIIS coefs: 0.03752 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00129509 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000116 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 3.30779 -0.00002 0.00026 -0.00015 0.00012 3.30790 R2 3.23601 0.00000 -0.00011 0.00006 -0.00005 3.23596 R3 2.55580 0.00000 0.00003 -0.00001 0.00003 2.55583 R4 2.53357 0.00002 -0.00004 0.00004 -0.00000 2.53357 R5 2.65615 -0.00000 -0.00011 0.00004 -0.00008 2.65607 R6 1.84684 -0.00000 -0.00005 0.00003 -0.00002 1.84683 R7 2.55363 0.00001 -0.00007 0.00004 -0.00003 2.55359 R8 2.73944 0.00001 -0.00004 0.00005 0.00001 2.73944 R9 2.53655 -0.00002 0.00003 -0.00003 0.00000 2.53655 R10 2.45424 -0.00001 -0.00003 -0.00001 -0.00003 2.45421 R11 2.60287 -0.00000 0.00009 -0.00003 0.00006 2.60293 R12 2.50153 -0.00001 -0.00002 -0.00001 -0.00002 2.50151 R13 2.50223 -0.00000 0.00003 -0.00003 -0.00000 2.50223 R14 2.55765 -0.00000 0.00009 -0.00004 0.00004 2.55769 R15 2.19834 -0.00002 0.00004 -0.00003 0.00001 2.19835 R16 2.95214 -0.00001 0.00003 -0.00002 0.00000 2.95215 R17 2.92387 -0.00000 -0.00004 0.00003 -0.00001 2.92386 R18 2.90091 -0.00000 -0.00004 0.00004 0.00001 2.90092 R19 2.89347 0.00000 -0.00005 0.00004 -0.00001 2.89346 R20 2.84553 0.00000 -0.00004 0.00002 -0.00002 2.84551 R21 2.06780 0.00001 -0.00001 0.00001 -0.00000 2.06780 R22 2.06547 0.00000 -0.00001 0.00001 0.00000 2.06548 R23 2.05952 0.00000 -0.00003 0.00002 -0.00001 2.05951 R24 2.63780 0.00000 -0.00010 0.00006 -0.00005 2.63775 R25 2.64009 -0.00001 0.00009 -0.00004 0.00004 2.64013 R26 2.06158 -0.00000 0.00002 -0.00002 0.00000 2.06159 R27 2.06542 0.00001 -0.00001 0.00002 0.00001 2.06543 R28 2.06570 0.00000 0.00000 0.00001 0.00001 2.06571 R29 2.61780 0.00002 0.00002 0.00001 0.00004 2.61783 R30 2.62998 0.00001 -0.00006 0.00003 -0.00003 2.62995 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00001 2.04867 R32 2.59593 -0.00000 -0.00002 0.00000 -0.00002 2.59592 R33 2.77833 -0.00000 -0.00004 0.00001 -0.00002 2.77831 R34 2.62143 -0.00002 -0.00002 -0.00002 -0.00004 2.62138 R35 2.04739 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61976 -0.00000 0.00007 -0.00004 0.00004 2.61979 R37 2.04875 -0.00000 0.00000 -0.00001 -0.00000 2.04875 R38 2.04306 0.00001 -0.00002 0.00002 0.00000 2.04307 R39 2.04214 -0.00000 -0.00001 0.00000 -0.00000 2.04214 R40 2.65231 -0.00001 0.00003 -0.00003 0.00000 2.65231 R41 2.65147 -0.00001 -0.00001 -0.00001 -0.00001 2.65145 R42 2.04365 0.00000 -0.00001 0.00000 -0.00000 2.04365 R43 2.61730 -0.00000 0.00006 -0.00004 0.00002 2.61733 R44 2.05020 0.00001 -0.00004 0.00004 -0.00000 2.05020 R45 2.61895 0.00001 0.00000 0.00001 0.00001 2.61895 R46 2.04871 0.00000 -0.00000 0.00001 0.00001 2.04871 R47 2.65160 -0.00001 -0.00002 -0.00000 -0.00002 2.65158 R48 2.04988 0.00000 -0.00003 0.00002 -0.00001 2.04987 R49 2.64946 -0.00001 0.00003 -0.00003 -0.00000 2.64946 R50 2.05013 0.00000 -0.00003 0.00002 -0.00001 2.05012 R51 2.69993 0.00002 -0.00004 0.00005 0.00001 2.69994 A1 1.56288 0.00001 -0.00007 0.00005 -0.00002 1.56286 A2 1.87008 0.00000 0.00007 -0.00004 0.00003 1.87011 A3 2.09783 -0.00002 0.00001 -0.00005 -0.00004 2.09780 A4 1.91006 0.00001 -0.00001 0.00005 0.00003 1.91009 A5 2.27491 0.00001 0.00001 -0.00000 0.00001 2.27492 A6 1.95711 0.00001 -0.00001 0.00005 0.00003 1.95714 A7 1.79343 -0.00001 0.00002 -0.00004 -0.00002 1.79340 A8 1.79156 0.00001 -0.00008 0.00005 -0.00003 1.79153 A9 1.87345 0.00001 0.00010 -0.00008 0.00002 1.87347 A10 1.90496 -0.00001 0.00014 -0.00013 0.00001 1.90498 A11 1.93175 0.00000 -0.00006 0.00006 -0.00001 1.93175 A12 1.91900 0.00001 -0.00015 0.00013 -0.00002 1.91898 A13 1.90802 -0.00001 -0.00003 0.00001 -0.00002 1.90800 A14 1.92596 0.00001 0.00000 0.00001 0.00001 1.92597 A15 1.94207 -0.00000 0.00007 -0.00005 0.00002 1.94210 A16 1.97197 0.00000 -0.00002 0.00004 0.00003 1.97200 A17 1.85461 0.00000 -0.00012 0.00009 -0.00002 1.85459 A18 1.91971 0.00001 -0.00013 0.00010 -0.00003 1.91968 A19 1.89968 -0.00000 0.00002 -0.00005 -0.00003 1.89965 A20 1.87211 -0.00001 0.00017 -0.00015 0.00002 1.87213 A21 1.94721 -0.00000 -0.00011 0.00012 0.00001 1.94722 A22 1.89234 -0.00001 -0.00002 -0.00003 -0.00005 1.89229 A23 1.87705 0.00001 0.00009 -0.00005 0.00004 1.87709 A24 1.89547 0.00000 0.00006 -0.00001 0.00005 1.89552 A25 1.94505 -0.00000 -0.00001 -0.00002 -0.00003 1.94502 A26 1.90574 -0.00000 -0.00001 -0.00000 -0.00001 1.90572 A27 2.14855 -0.00000 0.00017 -0.00008 0.00009 2.14864 A28 2.10569 0.00000 -0.00010 0.00005 -0.00004 2.10564 A29 2.02894 0.00000 -0.00007 0.00003 -0.00004 2.02889 A30 1.92545 -0.00000 0.00008 -0.00006 0.00002 1.92548 A31 1.93098 0.00000 0.00002 0.00001 0.00003 1.93100 A32 1.91984 0.00001 -0.00005 0.00006 0.00001 1.91985 A33 1.89961 -0.00000 0.00000 -0.00001 -0.00001 1.89960 A34 1.89638 -0.00000 -0.00004 0.00001 -0.00003 1.89635 A35 1.89081 -0.00000 -0.00001 0.00000 -0.00001 1.89080 A36 1.98162 -0.00001 -0.00000 -0.00003 -0.00003 1.98159 A37 2.10867 -0.00001 -0.00005 0.00001 -0.00004 2.10863 A38 2.19251 0.00001 0.00006 0.00002 0.00007 2.19258 A39 2.08304 0.00000 -0.00001 0.00002 0.00000 2.08304 A40 2.04170 0.00000 -0.00007 0.00002 -0.00005 2.04165 A41 2.15845 -0.00000 0.00008 -0.00004 0.00004 2.15849 A42 2.13454 -0.00000 0.00002 -0.00001 0.00001 2.13455 A43 2.05599 -0.00000 0.00003 -0.00002 0.00001 2.05601 A44 2.09262 0.00000 -0.00005 0.00003 -0.00002 2.09260 A45 2.00018 -0.00001 -0.00004 -0.00001 -0.00005 2.00013 A46 2.07705 -0.00000 -0.00001 0.00000 -0.00001 2.07704 A47 2.20595 0.00001 0.00005 0.00001 0.00006 2.20601 A48 2.04883 -0.00000 -0.00000 -0.00000 -0.00001 2.04882 A49 2.11063 -0.00000 -0.00000 -0.00002 -0.00002 2.11060 A50 2.12373 0.00001 0.00001 0.00002 0.00003 2.12376 A51 2.06672 0.00000 0.00002 -0.00001 0.00002 2.06673 A52 2.12129 -0.00000 0.00000 -0.00001 -0.00001 2.12128 A53 2.09518 0.00000 -0.00003 0.00002 -0.00001 2.09517 A54 1.92741 -0.00001 0.00005 -0.00005 -0.00001 1.92740 A55 2.14411 0.00001 -0.00014 0.00011 -0.00004 2.14407 A56 2.21165 0.00000 0.00010 -0.00005 0.00005 2.21170 A57 1.92296 -0.00000 0.00012 -0.00006 0.00006 1.92302 A58 2.10634 0.00000 -0.00014 0.00007 -0.00008 2.10627 A59 2.25387 0.00000 0.00002 -0.00001 0.00002 2.25389 A60 2.06911 -0.00000 0.00006 -0.00003 0.00003 2.06914 A61 2.08518 -0.00000 -0.00001 -0.00000 -0.00001 2.08517 A62 2.12889 0.00000 -0.00005 0.00003 -0.00002 2.12887 A63 2.12547 0.00001 0.00005 -0.00001 0.00005 2.12552 A64 2.08553 -0.00000 -0.00003 0.00002 -0.00001 2.08552 A65 2.07219 -0.00001 -0.00003 -0.00001 -0.00004 2.07215 A66 2.00229 -0.00000 0.00003 -0.00000 0.00003 2.00232 A67 2.12284 0.00000 -0.00000 0.00001 0.00001 2.12285 A68 2.15804 -0.00000 -0.00003 -0.00001 -0.00003 2.15801 A69 2.10984 0.00000 0.00001 0.00000 0.00001 2.10985 A70 2.10121 0.00000 0.00006 -0.00001 0.00005 2.10126 A71 2.07211 -0.00000 -0.00006 0.00001 -0.00006 2.07205 A72 2.11030 0.00000 0.00005 -0.00001 0.00004 2.11034 A73 2.07352 0.00000 -0.00004 0.00002 -0.00002 2.07350 A74 2.09936 -0.00000 -0.00001 -0.00001 -0.00002 2.09934 A75 2.09136 0.00001 -0.00003 0.00004 0.00001 2.09137 A76 2.09901 -0.00000 0.00000 -0.00002 -0.00002 2.09900 A77 2.09281 -0.00000 0.00003 -0.00002 0.00001 2.09282 A78 2.09084 0.00000 -0.00005 0.00004 -0.00001 2.09083 A79 2.09989 -0.00000 0.00003 -0.00002 0.00002 2.09991 A80 2.09245 -0.00000 0.00001 -0.00002 -0.00000 2.09245 A81 2.09183 -0.00001 0.00005 -0.00006 -0.00001 2.09182 A82 2.09485 0.00001 -0.00004 0.00004 0.00000 2.09485 A83 2.09650 0.00000 -0.00001 0.00002 0.00001 2.09651 A84 3.14132 -0.00000 -0.00022 0.00019 -0.00003 3.14129 A85 3.14147 -0.00001 0.00029 -0.00060 -0.00031 3.14116 D1 0.00669 0.00000 -0.00010 0.00021 0.00011 0.00680 D2 3.12022 0.00000 -0.00010 0.00020 0.00010 3.12032 D3 -0.00429 -0.00000 0.00015 -0.00027 -0.00012 -0.00441 D4 3.13282 0.00000 0.00023 -0.00006 0.00017 3.13299 D5 -2.80292 0.00000 0.00069 -0.00012 0.00058 -2.80234 D6 -0.72370 0.00001 0.00065 -0.00008 0.00057 -0.72313 D7 1.39925 0.00001 0.00070 -0.00012 0.00059 1.39984 D8 3.11371 -0.00000 0.00027 0.00004 0.00031 3.11402 D9 -0.00108 0.00000 -0.00028 0.00032 0.00005 -0.00104 D10 -0.98217 0.00000 -0.00025 0.00010 -0.00015 -0.98232 D11 1.10440 -0.00000 -0.00025 0.00014 -0.00011 1.10429 D12 -3.12016 -0.00000 -0.00023 0.00009 -0.00014 -3.12030 D13 2.12627 -0.00000 0.00042 -0.00025 0.00018 2.12645 D14 -2.07035 -0.00001 0.00042 -0.00021 0.00021 -2.07014 D15 -0.01172 -0.00001 0.00044 -0.00025 0.00019 -0.01154 D16 -0.00395 -0.00000 0.00021 -0.00009 0.00012 -0.00384 D17 -3.13881 -0.00000 -0.00007 -0.00005 -0.00012 -3.13893 D18 -3.11516 0.00000 -0.00041 0.00022 -0.00018 -3.11534 D19 0.03317 0.00000 -0.00069 0.00027 -0.00042 0.03275 D20 -0.00708 -0.00000 0.00002 -0.00008 -0.00006 -0.00714 D21 -3.11902 -0.00000 0.00002 -0.00008 -0.00006 -3.11907 D22 0.00373 -0.00000 0.00010 -0.00014 -0.00003 0.00369 D23 -3.13410 -0.00000 -0.00006 -0.00004 -0.00009 -3.13419 D24 0.00585 -0.00001 0.00026 -0.00046 -0.00020 0.00565 D25 -3.14048 -0.00000 0.00006 0.00000 0.00006 -3.14042 D26 0.00698 -0.00000 -0.00004 -0.00018 -0.00022 0.00676 D27 3.14152 -0.00000 0.00025 -0.00022 0.00003 3.14154 D28 -0.00815 0.00000 -0.00014 0.00041 0.00026 -0.00788 D29 3.13829 -0.00000 0.00007 -0.00007 -0.00000 3.13829 D30 -0.92091 -0.00001 -0.00006 -0.00007 -0.00013 -0.92104 D31 1.24869 0.00000 -0.00018 0.00005 -0.00013 1.24857 D32 -2.98623 -0.00000 -0.00005 -0.00004 -0.00010 -2.98632 D33 -2.99109 0.00000 -0.00020 0.00006 -0.00015 -2.99123 D34 -0.82148 0.00001 -0.00032 0.00018 -0.00014 -0.82163 D35 1.22678 0.00001 -0.00020 0.00008 -0.00011 1.22667 D36 1.17527 -0.00000 -0.00009 -0.00004 -0.00013 1.17514 D37 -2.93831 0.00000 -0.00021 0.00008 -0.00013 -2.93844 D38 -0.89004 -0.00000 -0.00009 -0.00002 -0.00010 -0.89015 D39 1.15906 -0.00001 -0.00033 -0.00004 -0.00037 1.15870 D40 -0.92566 -0.00000 -0.00028 -0.00006 -0.00034 -0.92600 D41 -3.02564 -0.00000 -0.00029 -0.00004 -0.00033 -3.02597 D42 -3.07344 -0.00000 -0.00021 -0.00014 -0.00034 -3.07378 D43 1.12503 0.00000 -0.00015 -0.00016 -0.00031 1.12471 D44 -0.97495 0.00000 -0.00017 -0.00014 -0.00031 -0.97526 D45 -0.96740 -0.00001 -0.00034 -0.00003 -0.00037 -0.96777 D46 -3.05212 0.00000 -0.00029 -0.00006 -0.00034 -3.05246 D47 1.13109 0.00000 -0.00030 -0.00003 -0.00034 1.13075 D48 -3.09665 -0.00000 -0.00014 -0.00031 -0.00045 -3.09710 D49 0.05070 0.00000 0.00002 -0.00043 -0.00042 0.05028 D50 1.12650 -0.00000 -0.00021 -0.00025 -0.00046 1.12604 D51 -2.00933 -0.00000 -0.00005 -0.00038 -0.00043 -2.00976 D52 -0.98610 -0.00001 -0.00001 -0.00042 -0.00043 -0.98653 D53 2.16125 -0.00001 0.00015 -0.00055 -0.00040 2.16085 D54 1.12732 -0.00000 -0.00028 0.00006 -0.00023 1.12710 D55 -0.97567 0.00000 -0.00035 0.00011 -0.00024 -0.97591 D56 -3.06406 -0.00000 -0.00031 0.00006 -0.00025 -3.06431 D57 -1.07151 -0.00000 -0.00022 -0.00004 -0.00026 -1.07177 D58 3.10868 -0.00000 -0.00029 0.00002 -0.00027 3.10840 D59 1.02029 -0.00000 -0.00025 -0.00003 -0.00028 1.02001 D60 -3.11787 0.00000 -0.00037 0.00011 -0.00026 -3.11813 D61 1.06232 0.00000 -0.00044 0.00016 -0.00027 1.06204 D62 -1.02607 0.00000 -0.00040 0.00012 -0.00028 -1.02635 D63 1.93239 0.00000 0.00024 0.00011 0.00035 1.93274 D64 -1.24086 0.00000 0.00024 0.00010 0.00034 -1.24051 D65 -2.16901 0.00000 0.00023 0.00015 0.00038 -2.16863 D66 0.94093 0.00000 0.00023 0.00014 0.00037 0.94130 D67 -0.10556 -0.00000 0.00029 0.00006 0.00035 -0.10521 D68 3.00438 0.00000 0.00028 0.00006 0.00034 3.00472 D69 -0.00054 -0.00000 0.00005 -0.00002 0.00003 -0.00052 D70 -3.14109 -0.00000 0.00013 -0.00012 0.00001 -3.14108 D71 3.13553 -0.00000 -0.00011 0.00010 -0.00001 3.13552 D72 -0.00501 -0.00000 -0.00003 0.00000 -0.00002 -0.00504 D73 3.14051 -0.00000 -0.00009 0.00007 -0.00002 3.14049 D74 0.00737 -0.00000 -0.00013 0.00008 -0.00005 0.00732 D75 0.00430 0.00000 0.00006 -0.00005 0.00001 0.00431 D76 -3.12885 -0.00000 0.00002 -0.00004 -0.00002 -3.12886 D77 -3.13843 0.00000 0.00008 -0.00007 0.00001 -3.13842 D78 0.00318 0.00000 0.00009 -0.00007 0.00002 0.00320 D79 0.00213 0.00000 -0.00000 0.00003 0.00002 0.00216 D80 -3.13944 0.00000 0.00001 0.00002 0.00003 -3.13941 D81 -0.00083 0.00000 -0.00005 0.00006 0.00000 -0.00083 D82 -3.14105 -0.00000 -0.00001 0.00000 -0.00000 -3.14105 D83 3.13214 0.00000 -0.00002 0.00005 0.00003 3.13217 D84 -0.00807 0.00000 0.00003 -0.00001 0.00002 -0.00805 D85 0.00137 0.00000 -0.00017 0.00029 0.00012 0.00149 D86 -3.13524 -0.00000 -0.00026 0.00005 -0.00021 -3.13545 D87 3.13888 0.00000 -0.00000 0.00018 0.00018 3.13906 D88 0.00226 -0.00000 -0.00009 -0.00006 -0.00015 0.00211 D89 -3.04803 -0.00001 -0.00192 -0.00032 -0.00224 -3.05027 D90 0.09399 -0.00001 -0.00200 -0.00020 -0.00221 0.09178 D91 0.09781 -0.00001 -0.00210 -0.00021 -0.00230 0.09551 D92 -3.04335 -0.00001 -0.00218 -0.00009 -0.00227 -3.04562 D93 -3.14152 0.00000 -0.00003 0.00004 0.00001 -3.14152 D94 0.00171 0.00000 0.00001 -0.00002 -0.00001 0.00170 D95 0.00005 0.00000 -0.00004 0.00004 -0.00000 0.00005 D96 -3.13991 0.00000 -0.00001 -0.00001 -0.00002 -3.13993 D97 3.14092 -0.00000 0.00006 -0.00008 -0.00002 3.14090 D98 -0.00233 -0.00000 0.00002 -0.00003 -0.00000 -0.00233 D99 -0.00203 -0.00000 0.00001 -0.00002 -0.00001 -0.00204 D100 3.13791 0.00000 -0.00003 0.00003 0.00001 3.13792 D101 -3.13671 0.00000 -0.00018 0.00007 -0.00012 -3.13683 D102 0.01197 -0.00000 -0.00035 0.00006 -0.00029 0.01168 D103 0.00446 -0.00000 -0.00010 -0.00005 -0.00015 0.00431 D104 -3.13005 -0.00000 -0.00027 -0.00005 -0.00032 -3.13037 D105 3.13764 -0.00000 0.00016 -0.00007 0.00009 3.13773 D106 -0.00198 -0.00000 0.00015 -0.00007 0.00008 -0.00190 D107 -0.00353 0.00000 0.00008 0.00004 0.00012 -0.00341 D108 3.14003 0.00000 0.00007 0.00004 0.00011 3.14014 D109 -0.00234 0.00000 0.00005 0.00002 0.00007 -0.00227 D110 -3.14051 0.00000 -0.00001 0.00000 -0.00001 -3.14051 D111 3.13228 0.00000 0.00022 0.00002 0.00024 3.13252 D112 -0.00589 0.00000 0.00016 0.00000 0.00016 -0.00573 D113 0.00051 -0.00000 -0.00000 -0.00001 -0.00001 0.00049 D114 -3.13983 -0.00000 -0.00003 -0.00001 -0.00004 -3.13987 D115 3.14010 0.00000 0.00001 -0.00001 0.00000 3.14010 D116 -0.00023 -0.00000 -0.00003 -0.00000 -0.00003 -0.00026 D117 -0.00077 0.00000 0.00003 0.00002 0.00004 -0.00073 D118 -3.14103 0.00000 0.00001 -0.00000 0.00000 -3.14103 D119 3.13741 0.00000 0.00009 0.00003 0.00012 3.13753 D120 -0.00285 0.00000 0.00007 0.00001 0.00008 -0.00277 D121 0.00168 -0.00000 -0.00005 -0.00002 -0.00007 0.00161 D122 -3.14124 -0.00000 -0.00003 -0.00000 -0.00003 -3.14128 D123 -3.14117 -0.00000 -0.00002 -0.00002 -0.00004 -3.14121 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.008232 0.000006 NO RMS Displacement 0.001295 0.000004 NO Predicted change in Energy=-6.514764D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750393 -1.710677 2.573524 2 9 0 -3.570539 -1.122079 1.740870 3 9 0 -7.010121 -1.117461 -1.431125 4 8 0 -0.871020 0.274262 -1.263538 5 7 0 -2.123413 2.043387 0.712738 6 7 0 1.547967 -1.021202 0.237936 7 7 0 -1.815259 2.736877 -0.405356 8 7 0 -3.474751 3.766691 0.720907 9 7 0 8.647693 0.957360 -1.667545 10 6 0 -1.559324 -0.214777 -0.139883 11 6 0 -0.888164 -1.565912 0.265670 12 6 0 -1.432863 0.805482 1.016418 13 6 0 -3.036978 -0.461987 -0.474482 14 6 0 -0.806253 -2.524971 -0.925095 15 6 0 0.476597 -1.384822 0.875587 16 6 0 -3.969229 -0.899455 0.467801 17 6 0 -3.517063 -0.259771 -1.770826 18 6 0 2.650458 -0.970627 1.062079 19 6 0 -5.304812 -1.126772 0.178674 20 6 0 -4.848986 -0.474423 -2.112528 21 6 0 -3.113825 2.669196 1.367855 22 6 0 2.403386 -1.312926 2.369305 23 6 0 -5.722156 -0.904816 -1.125481 24 6 0 3.945620 -0.565904 0.496133 25 6 0 -2.655822 3.758332 -0.356671 26 6 0 5.126164 -0.597760 1.254579 27 6 0 4.012183 -0.134306 -0.837265 28 6 0 6.335564 -0.206930 0.704210 29 6 0 5.216655 0.258204 -1.399294 30 6 0 6.388152 0.225064 -0.629754 31 6 0 7.633561 0.628536 -1.202018 32 1 0 -1.530510 -2.008989 1.032757 33 1 0 -0.374066 1.029290 1.169761 34 1 0 -1.853726 0.412921 1.941908 35 1 0 -0.151150 -2.116717 -1.696022 36 1 0 -1.797257 -2.690412 -1.355381 37 1 0 -0.406500 -3.489533 -0.601450 38 1 0 -1.065217 1.229967 -1.327011 39 1 0 -2.811658 0.068460 -2.525782 40 1 0 -5.991005 -1.464612 0.946021 41 1 0 -5.208232 -0.314052 -3.122779 42 1 0 -3.527978 2.300085 2.295814 43 1 0 3.086518 -1.348509 3.205892 44 1 0 -2.669044 4.519076 -1.125198 45 1 0 5.107585 -0.936703 2.285024 46 1 0 3.101287 -0.110506 -1.424667 47 1 0 7.242021 -0.236530 1.299303 48 1 0 5.256708 0.591766 -2.430839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439619 0.000000 3 F 8.752983 4.678922 0.000000 4 O 4.614326 4.273598 6.297106 0.000000 5 N 5.080776 3.629243 6.202179 2.933250 0.000000 6 N 2.562513 5.335549 8.719857 3.127962 4.805847 7 N 5.936080 4.751719 6.549406 2.773543 1.351303 8 N 7.161397 4.994955 6.401956 4.786909 2.189968 9 N 9.352669 12.854047 15.796453 9.551739 11.084309 10 C 3.864594 2.899209 5.673918 1.405533 2.478802 11 C 2.834082 3.093273 6.368562 2.392700 3.840931 12 C 3.677261 2.968161 6.387018 2.407501 1.449651 13 C 5.019337 2.372381 4.138923 2.419927 2.919073 14 C 3.914915 4.088612 6.381624 2.820362 5.028647 15 C 1.750467 4.146933 7.838581 3.023985 4.305716 16 C 5.231346 1.352487 3.591723 3.738188 3.482435 17 C 6.260167 3.616414 3.612823 2.746648 3.662634 18 C 2.538186 6.259752 9.978198 4.399892 5.656515 19 C 6.537718 2.334134 2.345127 4.868406 4.522878 20 C 7.405435 4.111273 2.355486 4.135884 4.663716 21 C 5.963985 3.836860 6.111808 4.205962 1.342286 22 C 1.712395 6.009919 10.153601 5.141833 5.873752 23 C 7.498396 3.590631 1.340706 4.994277 5.002189 24 C 3.979388 7.638805 11.137630 5.196377 6.609726 25 C 7.078023 5.390250 6.624782 4.018292 2.090008 26 C 4.703782 8.726054 12.440760 6.562586 7.734702 27 C 4.975711 8.069705 11.081988 4.918771 6.692562 28 C 6.078629 10.002152 13.546071 7.485882 8.753188 29 C 6.293431 9.432952 12.303964 6.089209 7.843733 30 C 6.767009 10.325220 13.489192 7.286953 8.806550 31 C 8.191742 11.715677 14.749184 8.512179 10.043238 32 H 2.768659 2.334470 6.073852 3.304713 4.108003 33 H 3.277557 3.895124 7.443816 2.595761 2.073036 34 H 3.419071 2.311728 6.348845 3.355566 2.059614 35 H 4.382541 4.949116 6.936438 2.534173 5.195999 36 H 4.784005 3.897560 5.445536 3.107353 5.176132 37 H 3.818794 4.593739 7.065614 3.849713 5.940377 38 H 5.211334 4.606588 6.392429 0.977299 2.437623 39 H 6.469657 4.494174 4.497975 2.324154 3.855129 40 H 6.939435 2.570558 2.609586 5.841240 5.226733 41 H 8.360840 5.195193 2.598839 4.755450 5.457546 42 H 5.870929 3.467129 6.139627 4.881841 2.131860 43 H 2.447148 6.820114 11.112940 6.186380 6.698071 44 H 8.011425 6.391375 7.121032 4.611993 3.131255 45 H 4.434793 8.697143 12.676011 7.057085 7.977491 46 H 4.906402 7.453668 10.161426 3.994149 6.041957 47 H 6.777757 10.857745 14.538048 8.523526 9.656782 48 H 7.117006 9.912654 12.425619 6.245995 8.152022 6 7 8 9 10 6 N 0.000000 7 N 5.084119 0.000000 8 N 6.955923 2.254528 0.000000 9 N 7.612600 10.687991 12.670859 0.000000 10 C 3.232386 2.974599 4.501323 10.387051 0.000000 11 C 2.496440 4.452390 5.944269 10.051706 1.562208 12 C 3.581641 2.428570 3.609071 10.432848 1.547240 13 C 4.673540 3.424925 4.416144 11.830869 1.535100 14 C 3.025940 5.382868 7.029596 10.102225 2.553560 15 C 1.298712 4.886904 6.494241 8.872437 2.558351 16 C 5.523324 4.315658 4.699096 12.930359 2.577927 17 C 5.501765 3.706824 4.735286 12.225929 2.548479 18 C 1.377410 5.986784 7.750921 6.865479 4.442779 19 C 6.853848 5.238879 5.252535 14.227596 3.868061 20 C 6.837006 4.736073 5.282418 13.579704 3.844558 21 C 6.052112 2.198893 1.324124 12.266920 3.606529 22 C 2.315077 6.472760 7.941802 7.774427 4.817159 23 C 7.397779 5.389281 5.502996 14.500140 4.333212 24 C 2.454120 6.701401 8.595569 5.395491 5.552676 25 C 6.392913 1.323740 1.353473 11.718928 4.127336 26 C 3.743843 7.877724 9.659657 4.833050 6.840098 27 C 2.831078 6.510708 8.584862 4.834154 5.615559 28 C 4.878683 8.736879 10.584528 3.510944 7.939887 29 C 4.216240 7.521938 9.609645 3.511808 6.908235 30 C 5.072816 8.582279 10.566185 2.592063 7.974698 31 C 6.467578 9.713907 11.702148 1.163316 9.292386 32 H 3.329336 4.967141 6.102115 10.940140 2.143621 33 H 2.960916 2.733841 4.160419 9.457674 2.160487 34 H 4.065924 3.303316 3.919992 11.117750 2.194204 35 H 2.797738 5.290789 7.176514 9.320428 2.832295 36 H 4.063920 5.509841 6.987070 11.068002 2.768180 37 H 3.258399 6.386802 7.988466 10.143462 3.502296 38 H 3.787551 1.919060 4.053985 9.722699 1.934088 39 H 5.275587 3.550981 4.965642 11.525772 2.709442 40 H 7.585123 6.075819 5.809367 15.066125 4.730864 41 H 7.578964 5.310821 5.867823 13.990027 4.714028 42 H 6.405546 3.228081 2.152695 12.874707 4.016559 43 H 3.359023 7.332047 8.682780 7.745585 5.836386 44 H 7.094786 2.103177 2.150198 11.876383 4.961017 45 H 4.107139 8.286079 9.910846 5.634060 7.130850 46 H 2.450800 5.772262 7.929717 5.653490 4.835580 47 H 5.845038 9.684077 11.454673 3.493347 8.918262 48 H 4.845492 7.662690 9.810812 3.495004 7.235833 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526633 2.530306 0.000000 14 C 1.531151 3.905641 3.071658 0.000000 15 C 1.505778 2.909176 3.875502 2.487589 0.000000 16 C 3.158794 3.104987 1.395840 3.819277 4.490795 17 C 3.572734 3.639696 1.397098 3.632475 4.921236 18 C 3.675661 4.453107 5.913262 4.279451 2.220813 19 C 4.439278 4.407653 2.451861 4.838419 5.828976 20 C 4.747134 4.806076 2.442688 4.685982 6.174099 21 C 4.909636 2.534279 3.633789 6.128775 5.437695 22 C 3.914536 4.586367 6.197482 4.756460 2.439032 23 C 5.073443 5.090274 2.798228 5.179879 6.531402 24 C 4.941518 5.574897 7.050501 5.332742 3.584513 25 C 5.644422 3.478552 4.239134 6.574489 6.146751 26 C 6.171499 6.711679 8.345356 6.607472 4.730916 27 C 5.222965 5.828196 7.066092 5.379621 4.122866 28 C 7.363519 7.840339 9.449810 7.683327 5.978654 29 C 6.585463 7.095863 8.336450 6.651793 5.508427 30 C 7.546798 8.013429 9.451414 7.707748 6.309063 31 C 8.921296 9.335567 10.750765 9.013976 7.719598 32 H 1.094233 2.816212 2.633330 2.150342 2.107786 33 H 2.795846 1.093003 3.466777 4.148250 2.576452 34 H 2.767285 1.089845 2.829221 4.236522 3.130388 35 H 2.166751 4.188002 3.543768 1.090944 2.746435 36 H 2.172270 4.240223 2.697919 1.092980 3.442702 37 H 2.164304 4.702985 4.012676 1.093128 2.718695 38 H 3.222564 2.409774 2.734476 3.785254 3.750433 39 H 3.763403 3.871880 2.130722 3.648250 4.949137 40 H 5.148992 5.092636 3.427734 5.613117 6.468477 41 H 5.631317 5.713118 3.427785 5.394015 7.032124 42 H 5.102552 2.874056 3.942672 6.408058 5.624252 43 H 4.948764 5.464273 7.199185 5.796791 3.499046 44 H 6.491004 4.461551 5.036844 7.288938 6.982422 45 H 6.357886 6.886366 8.612441 6.913823 4.861417 46 H 4.570686 5.230339 6.221309 4.620398 3.715380 47 H 8.302745 8.741821 10.433358 8.657923 6.875251 48 H 7.048844 7.528587 8.586208 6.981462 6.139122 16 17 18 19 20 16 C 0.000000 17 C 2.371730 0.000000 18 C 6.646690 6.824147 0.000000 19 C 1.385297 2.783575 8.005692 0.000000 20 C 2.759117 1.391710 8.158800 2.425478 0.000000 21 C 3.778504 4.311934 6.824132 4.541360 5.000620 22 C 6.663100 7.300790 1.373700 8.015599 8.566611 23 C 2.368824 2.386418 8.653925 1.387177 1.386335 24 C 7.921925 7.805412 1.470217 9.272855 9.173799 25 C 4.909153 4.345886 7.247932 5.582829 5.080278 26 C 9.134342 9.163660 2.511016 10.499651 10.528829 27 C 8.123521 7.587939 2.482184 9.424622 8.958923 28 C 10.330743 10.158881 3.780385 11.688484 11.536886 29 C 9.444929 8.756949 3.762147 10.728905 10.117439 30 C 10.475902 9.982504 4.273445 11.798577 11.356108 31 C 11.821497 11.200404 5.702172 13.129696 12.564217 32 H 2.738173 3.855676 4.308080 3.969020 4.822862 33 H 4.139808 4.493013 3.627535 5.472030 5.749739 34 H 2.893212 4.123542 4.793327 4.170089 5.118341 35 H 4.554293 3.844894 4.095076 5.572675 4.994024 36 H 3.353950 3.006383 5.346396 4.135364 3.846677 37 H 4.532641 4.634048 4.296185 5.494060 5.577628 38 H 4.023565 2.903074 4.935241 5.078924 4.223612 39 H 3.352368 1.084108 6.617187 3.867619 2.148536 40 H 2.153061 3.866949 8.656349 1.083429 3.411657 41 H 3.843188 2.165820 8.927662 3.401386 1.084151 42 H 3.711252 4.805262 7.098784 4.402586 5.373680 43 H 7.581712 8.340285 2.220107 8.923431 9.592802 44 H 5.795568 4.896259 7.950983 6.365764 5.537329 45 H 9.257011 9.554722 2.744853 10.625010 10.894287 46 H 7.361798 6.629076 2.669638 8.617772 7.988268 47 H 11.261572 11.188571 4.655923 12.628197 12.565415 48 H 9.784875 8.839671 4.629697 11.014020 10.166767 21 22 23 24 25 21 C 0.000000 22 C 6.877486 0.000000 23 C 5.078748 8.854632 0.000000 24 C 7.814188 2.538759 9.808689 0.000000 25 C 2.090449 7.664476 5.633687 7.937590 0.000000 26 C 8.864719 3.027803 11.110580 1.403544 9.062614 27 C 7.968825 3.776170 9.769038 1.403089 7.736013 28 C 9.899671 4.411099 12.215704 2.425694 9.884018 29 C 9.103126 4.958354 11.003870 2.426382 8.678356 30 C 10.012582 5.219016 12.173000 2.803429 9.713497 31 C 11.237208 6.624073 13.443668 4.232176 10.788033 32 H 4.950211 4.212648 4.842219 5.688449 6.038115 33 H 3.199190 3.826110 6.132778 4.653826 3.870928 34 H 2.647294 4.613483 5.109800 6.056466 4.137463 35 H 6.408569 4.868122 5.729775 4.898376 6.525599 36 H 6.154249 5.780672 4.318105 6.397053 6.581859 37 H 7.009830 4.632328 5.933933 5.356607 7.592820 38 H 3.678381 5.671002 5.126889 5.626499 3.140735 39 H 4.692073 7.284695 3.373293 7.429347 4.283046 40 H 5.054154 8.515547 2.162585 9.987321 6.332424 41 H 5.783780 9.439146 2.145301 9.846470 5.545310 42 H 1.081144 6.945526 5.176009 8.204109 3.150050 43 H 7.613448 1.080654 9.826005 2.948444 8.470310 44 H 3.136112 8.482532 6.224155 8.499383 1.081452 45 H 9.024151 2.731545 11.354112 2.165129 9.449466 46 H 7.358841 4.040682 8.864174 2.147036 7.018036 47 H 10.755998 5.071087 13.205910 3.408787 10.801318 48 H 9.423992 5.900058 11.157024 3.409739 8.771400 26 27 28 29 30 26 C 0.000000 27 C 2.414861 0.000000 28 C 1.385029 2.789179 0.000000 29 C 2.789965 1.385891 2.427558 0.000000 30 C 2.412543 2.411936 1.403155 1.402033 0.000000 31 C 3.718294 3.718784 2.452856 2.453059 1.428747 32 H 6.808235 6.142708 8.076539 7.521919 8.394054 33 H 5.736463 4.961984 6.838429 6.200869 7.043623 34 H 7.086096 6.513997 8.305455 7.821628 8.635815 35 H 6.234044 4.690496 7.175364 5.877212 7.027327 36 H 7.689268 6.368023 8.749422 7.608629 8.719373 37 H 6.512876 5.553190 7.611548 6.804554 7.743793 38 H 6.952581 5.280254 7.807822 6.357001 7.553059 39 H 8.817255 7.032567 9.704656 8.109179 9.394464 40 H 11.155181 10.247614 12.392923 11.579302 12.592919 41 H 11.226820 9.501155 12.162095 10.581878 11.873582 42 H 9.185632 8.520356 10.300864 9.710392 10.544871 43 H 2.920857 4.321836 4.256515 5.322289 5.299916 44 H 9.623440 8.147126 10.332707 8.967408 10.035776 45 H 1.084917 3.404766 2.130604 3.874777 3.389024 46 H 3.393509 1.084131 3.873238 2.147411 3.398232 47 H 2.146938 3.873916 1.084747 3.410176 2.159496 48 H 3.874832 2.148372 3.410334 1.084875 2.158366 31 32 33 34 35 31 C 0.000000 32 H 9.794434 0.000000 33 H 8.361102 3.253809 0.000000 34 H 9.996969 2.607043 1.779190 0.000000 35 H 8.269351 3.059489 4.261427 4.746827 0.000000 36 H 9.998964 2.497738 4.715719 4.528354 1.776185 37 H 9.053273 2.475084 4.853658 4.877733 1.774237 38 H 8.720440 4.034332 2.598429 3.460512 3.488836 39 H 10.543654 4.315128 4.530131 4.582198 3.541441 40 H 13.950775 4.494428 6.149765 4.651236 6.442790 41 H 13.018812 5.802321 6.603002 6.118191 5.555117 42 H 11.815619 4.914602 3.581910 2.547500 6.844403 43 H 6.634303 5.145454 4.666411 5.395026 5.924643 44 H 11.012987 6.969122 4.765750 5.189643 7.120349 45 H 4.581483 6.839757 5.929371 7.099230 6.700406 46 H 4.597528 5.576442 4.484224 6.013315 3.831039 47 H 2.675490 8.953768 7.721649 9.141518 8.195489 48 H 2.675964 8.051506 6.697863 8.349322 6.092681 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.988240 4.820168 0.000000 39 H 3.163894 4.706076 2.415824 0.000000 40 H 4.938275 6.138540 6.057294 4.950957 0.000000 41 H 4.517248 6.284697 4.772144 2.499258 4.300192 42 H 6.421190 7.187311 4.509457 5.361068 4.696955 43 H 6.815950 5.592942 6.665782 8.345559 9.355315 44 H 7.265654 8.338539 3.664865 4.667971 7.150517 45 H 8.000306 6.727095 7.472934 9.320333 11.191529 46 H 5.536827 4.939644 4.377916 6.017258 9.493341 47 H 9.735371 8.526122 8.835063 10.761076 13.294584 48 H 7.854154 7.216342 6.449223 8.085876 11.922371 41 42 43 44 45 41 H 0.000000 42 H 6.246448 0.000000 43 H 10.484515 7.608682 0.000000 44 H 5.813513 4.167134 9.290500 0.000000 45 H 11.663967 9.222249 2.258827 10.093121 0.000000 46 H 8.483697 7.974966 4.793220 7.404014 4.297633 47 H 13.212480 11.109471 4.705294 11.257140 2.453101 48 H 10.526836 10.120786 6.344063 8.941253 4.959619 46 47 48 46 H 0.000000 47 H 4.957981 0.000000 48 H 2.480204 4.305985 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739175 0.0624665 0.0595199 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9632346691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000031 -0.000127 -0.000054 Rot= 1.000000 -0.000049 -0.000003 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3139 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3158 595. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20774299 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018584 0.000010369 -0.000039054 2 9 0.000001977 0.000000746 -0.000004654 3 9 -0.000020212 -0.000001025 -0.000002591 4 8 0.000005654 0.000003051 -0.000013596 5 7 -0.000006699 0.000023837 0.000055726 6 7 0.000010401 0.000004595 0.000017992 7 7 0.000011843 0.000019059 0.000002116 8 7 0.000043508 -0.000002632 -0.000002122 9 7 -0.000026498 -0.000010158 0.000011344 10 6 0.000000683 -0.000035783 0.000031264 11 6 -0.000002280 0.000022857 -0.000013137 12 6 -0.000006987 -0.000009283 -0.000025124 13 6 -0.000007265 0.000007536 -0.000042226 14 6 -0.000003541 -0.000005262 -0.000006584 15 6 0.000005175 -0.000011052 0.000031287 16 6 0.000004939 -0.000008564 0.000032283 17 6 0.000014582 0.000006805 0.000016695 18 6 -0.000017104 0.000010321 -0.000010959 19 6 -0.000016344 0.000001434 -0.000014349 20 6 -0.000026599 -0.000005719 0.000004672 21 6 -0.000009155 -0.000039440 -0.000018624 22 6 0.000015199 -0.000016295 0.000007483 23 6 0.000040250 0.000008736 0.000002386 24 6 0.000007688 -0.000003487 -0.000004725 25 6 -0.000033965 0.000001922 -0.000009890 26 6 0.000007664 0.000011638 -0.000018562 27 6 -0.000004139 -0.000004975 0.000002123 28 6 -0.000029729 -0.000007215 -0.000004976 29 6 0.000008584 -0.000003490 0.000018242 30 6 -0.000002060 -0.000001719 -0.000002763 31 6 0.000036828 0.000021837 -0.000021242 32 1 0.000005746 -0.000010019 0.000006349 33 1 0.000002155 -0.000001139 -0.000002475 34 1 -0.000002078 -0.000004261 0.000010017 35 1 -0.000002401 0.000003837 0.000001361 36 1 -0.000003384 0.000000734 -0.000005466 37 1 0.000000308 -0.000001782 -0.000006379 38 1 0.000003608 0.000013090 -0.000003358 39 1 0.000002550 0.000002703 0.000002652 40 1 0.000004297 -0.000001847 0.000001994 41 1 0.000001510 0.000003995 0.000002610 42 1 -0.000002199 0.000005962 0.000012162 43 1 0.000004108 -0.000006444 -0.000004790 44 1 -0.000000857 0.000005132 0.000005814 45 1 0.000000806 -0.000003943 0.000008283 46 1 -0.000001269 0.000002721 -0.000002875 47 1 0.000004295 -0.000001267 0.000000342 48 1 -0.000001007 0.000003884 -0.000004676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055726 RMS 0.000014780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033196 RMS 0.000007129 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -7.30D-08 DEPred=-6.51D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.15D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00314 0.00375 0.00423 0.00713 Eigenvalues --- 0.00786 0.00982 0.01275 0.01493 0.01652 Eigenvalues --- 0.01750 0.01794 0.01865 0.01998 0.02048 Eigenvalues --- 0.02062 0.02125 0.02132 0.02157 0.02166 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02276 Eigenvalues --- 0.02399 0.02500 0.02536 0.02908 0.03168 Eigenvalues --- 0.03855 0.04687 0.04917 0.05015 0.05408 Eigenvalues --- 0.05607 0.05684 0.05799 0.05889 0.06250 Eigenvalues --- 0.06655 0.08030 0.08374 0.09335 0.12776 Eigenvalues --- 0.14642 0.15890 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16058 0.16086 0.16181 0.16225 0.17174 Eigenvalues --- 0.17566 0.18944 0.19475 0.21968 0.22320 Eigenvalues --- 0.22659 0.23215 0.23476 0.23868 0.24205 Eigenvalues --- 0.24449 0.24634 0.24788 0.24985 0.24998 Eigenvalues --- 0.25034 0.25334 0.25692 0.25856 0.26264 Eigenvalues --- 0.27180 0.27822 0.29032 0.29335 0.30751 Eigenvalues --- 0.31720 0.32600 0.33333 0.34000 0.34433 Eigenvalues --- 0.34469 0.34474 0.34570 0.34792 0.35204 Eigenvalues --- 0.35394 0.35400 0.35473 0.35485 0.35527 Eigenvalues --- 0.35606 0.35670 0.35858 0.35901 0.36006 Eigenvalues --- 0.36844 0.40583 0.41442 0.41620 0.42321 Eigenvalues --- 0.42867 0.43447 0.45128 0.46004 0.46213 Eigenvalues --- 0.46627 0.46976 0.47387 0.47509 0.47630 Eigenvalues --- 0.48002 0.48516 0.49461 0.49771 0.52342 Eigenvalues --- 0.53003 0.54793 0.56321 0.58808 0.61428 Eigenvalues --- 0.63942 0.68974 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.17705144D-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: 1.66908 -0.09534 -0.49118 -0.26709 0.18452 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00132280 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000120 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 3.30790 -0.00003 0.00014 -0.00008 0.00006 3.30796 R2 3.23596 0.00001 -0.00007 0.00003 -0.00004 3.23592 R3 2.55583 -0.00000 0.00003 -0.00001 0.00002 2.55585 R4 2.53357 0.00002 -0.00000 0.00002 0.00002 2.53358 R5 2.65607 0.00002 -0.00008 0.00005 -0.00003 2.65604 R6 1.84683 0.00001 -0.00003 0.00002 -0.00000 1.84682 R7 2.55359 0.00003 -0.00004 0.00002 -0.00002 2.55358 R8 2.73944 0.00001 -0.00001 0.00003 0.00002 2.73947 R9 2.53655 -0.00002 -0.00000 -0.00001 -0.00001 2.53654 R10 2.45421 -0.00000 -0.00003 0.00000 -0.00003 2.45418 R11 2.60293 -0.00002 0.00007 -0.00003 0.00004 2.60296 R12 2.50151 0.00000 -0.00003 0.00001 -0.00001 2.50149 R13 2.50223 0.00000 0.00001 -0.00000 0.00001 2.50224 R14 2.55769 -0.00002 0.00006 -0.00004 0.00002 2.55771 R15 2.19835 -0.00003 0.00001 -0.00001 -0.00000 2.19835 R16 2.95215 -0.00001 0.00001 -0.00004 -0.00003 2.95211 R17 2.92386 -0.00000 -0.00003 0.00003 0.00000 2.92386 R18 2.90092 -0.00000 -0.00001 0.00000 -0.00000 2.90091 R19 2.89346 0.00001 -0.00002 0.00002 -0.00000 2.89345 R20 2.84551 0.00000 -0.00002 0.00000 -0.00002 2.84549 R21 2.06780 0.00001 -0.00000 0.00000 0.00000 2.06781 R22 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R23 2.05951 0.00001 -0.00001 0.00002 0.00001 2.05951 R24 2.63775 0.00001 -0.00006 0.00002 -0.00004 2.63772 R25 2.64013 -0.00002 0.00005 -0.00003 0.00002 2.64015 R26 2.06159 -0.00000 0.00001 -0.00000 0.00000 2.06159 R27 2.06543 0.00000 0.00001 0.00000 0.00001 2.06544 R28 2.06571 0.00000 0.00001 -0.00000 0.00001 2.06572 R29 2.61783 0.00000 0.00004 -0.00000 0.00003 2.61787 R30 2.62995 0.00001 -0.00004 0.00002 -0.00002 2.62993 R31 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04866 R32 2.59592 0.00000 -0.00002 0.00001 -0.00001 2.59591 R33 2.77831 0.00000 -0.00003 0.00001 -0.00001 2.77829 R34 2.62138 -0.00001 -0.00004 0.00001 -0.00004 2.62135 R35 2.04738 -0.00000 -0.00001 0.00000 -0.00000 2.04738 R36 2.61979 -0.00001 0.00004 -0.00002 0.00002 2.61982 R37 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04307 0.00001 0.00000 0.00000 0.00000 2.04307 R39 2.04214 0.00000 -0.00001 0.00000 -0.00000 2.04214 R40 2.65231 -0.00001 0.00001 -0.00000 0.00000 2.65232 R41 2.65145 -0.00001 -0.00002 0.00001 -0.00001 2.65144 R42 2.04365 0.00000 -0.00000 0.00000 -0.00000 2.04365 R43 2.61733 -0.00001 0.00003 -0.00003 0.00001 2.61733 R44 2.05020 0.00001 -0.00001 0.00001 0.00001 2.05020 R45 2.61895 0.00000 0.00001 -0.00000 0.00001 2.61896 R46 2.04871 0.00000 0.00001 -0.00000 0.00000 2.04871 R47 2.65158 -0.00000 -0.00003 0.00001 -0.00002 2.65156 R48 2.04987 0.00000 -0.00001 0.00001 -0.00000 2.04987 R49 2.64946 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0.00006 -0.00024 1.01977 D60 -3.11813 0.00000 -0.00029 0.00009 -0.00020 -3.11833 D61 1.06204 0.00000 -0.00032 0.00012 -0.00020 1.06184 D62 -1.02635 0.00000 -0.00032 0.00011 -0.00021 -1.02656 D63 1.93274 0.00000 0.00028 0.00008 0.00036 1.93311 D64 -1.24051 0.00000 0.00032 0.00010 0.00042 -1.24009 D65 -2.16863 -0.00000 0.00032 0.00007 0.00039 -2.16824 D66 0.94130 0.00000 0.00036 0.00009 0.00045 0.94175 D67 -0.10521 -0.00000 0.00029 0.00007 0.00036 -0.10485 D68 3.00472 0.00000 0.00033 0.00008 0.00042 3.00514 D69 -0.00052 -0.00000 0.00002 -0.00003 -0.00001 -0.00052 D70 -3.14108 -0.00000 0.00003 -0.00004 -0.00001 -3.14109 D71 3.13552 0.00000 -0.00004 0.00005 0.00001 3.13553 D72 -0.00504 0.00000 -0.00003 0.00004 0.00001 -0.00503 D73 3.14049 0.00000 -0.00004 0.00005 0.00001 3.14050 D74 0.00732 0.00000 -0.00007 0.00006 -0.00001 0.00732 D75 0.00431 -0.00000 0.00002 -0.00003 -0.00000 0.00430 D76 -3.12886 -0.00000 -0.00000 -0.00002 -0.00002 -3.12889 D77 -3.13842 -0.00000 0.00004 -0.00004 -0.00001 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0.00004 D96 -3.13993 -0.00000 -0.00001 0.00000 -0.00001 -3.13994 D97 3.14090 -0.00000 -0.00002 0.00002 0.00000 3.14090 D98 -0.00233 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D99 -0.00204 -0.00000 -0.00001 0.00002 0.00000 -0.00204 D100 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D101 -3.13683 -0.00000 -0.00013 -0.00000 -0.00013 -3.13696 D102 0.01168 -0.00000 -0.00031 -0.00000 -0.00031 0.01138 D103 0.00431 -0.00000 -0.00015 0.00000 -0.00015 0.00416 D104 -3.13037 -0.00000 -0.00032 -0.00000 -0.00032 -3.13069 D105 3.13773 -0.00000 0.00010 0.00000 0.00010 3.13784 D106 -0.00190 -0.00000 0.00009 -0.00000 0.00009 -0.00181 D107 -0.00341 0.00000 0.00012 -0.00000 0.00012 -0.00330 D108 3.14014 0.00000 0.00011 -0.00000 0.00010 3.14024 D109 -0.00227 0.00000 0.00007 0.00001 0.00008 -0.00219 D110 -3.14051 -0.00000 -0.00001 -0.00001 -0.00002 -3.14053 D111 3.13252 0.00000 0.00024 0.00001 0.00025 3.13277 D112 -0.00573 0.00000 0.00016 -0.00001 0.00016 -0.00557 D113 0.00049 -0.00000 -0.00001 -0.00001 -0.00002 0.00047 D114 -3.13987 -0.00000 -0.00004 0.00000 -0.00004 -3.13991 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00001 3.14009 D116 -0.00026 -0.00000 -0.00003 0.00001 -0.00003 -0.00029 D117 -0.00073 -0.00000 0.00003 -0.00001 0.00002 -0.00071 D118 -3.14103 -0.00000 -0.00001 -0.00002 -0.00003 -3.14106 D119 3.13753 0.00000 0.00011 0.00000 0.00011 3.13764 D120 -0.00277 0.00000 0.00007 -0.00000 0.00007 -0.00271 D121 0.00161 0.00000 -0.00006 0.00001 -0.00005 0.00156 D122 -3.14128 0.00000 -0.00002 0.00002 -0.00000 -3.14128 D123 -3.14121 -0.00000 -0.00004 0.00001 -0.00003 -3.14124 D124 -0.00091 0.00000 0.00001 0.00001 0.00002 -0.00089 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.008358 0.000006 NO RMS Displacement 0.001323 0.000004 NO Predicted change in Energy=-5.449126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750270 -1.711896 2.572990 2 9 0 -3.570205 -1.123130 1.740711 3 9 0 -7.010500 -1.117186 -1.430530 4 8 0 -0.871301 0.274132 -1.263833 5 7 0 -2.122875 2.043341 0.712783 6 7 0 1.547794 -1.021122 0.237763 7 7 0 -1.814129 2.737048 -0.405002 8 7 0 -3.473496 3.767212 0.721134 9 7 0 8.647523 0.957830 -1.667269 10 6 0 -1.559419 -0.214940 -0.140099 11 6 0 -0.888301 -1.566139 0.265247 12 6 0 -1.432752 0.805152 1.016330 13 6 0 -3.037142 -0.462053 -0.474456 14 6 0 -0.806462 -2.525043 -0.925645 15 6 0 0.476463 -1.385210 0.875183 16 6 0 -3.969173 -0.899951 0.467817 17 6 0 -3.517529 -0.259267 -1.770613 18 6 0 2.650295 -0.970864 1.061945 19 6 0 -5.304834 -1.127175 0.178897 20 6 0 -4.849517 -0.473796 -2.112105 21 6 0 -3.113241 2.669323 1.367795 22 6 0 2.403228 -1.313994 2.368950 23 6 0 -5.722467 -0.904652 -1.125049 24 6 0 3.945423 -0.565819 0.496171 25 6 0 -2.654350 3.758773 -0.356290 26 6 0 5.125545 -0.595307 1.255372 27 6 0 4.012412 -0.136294 -0.837870 28 6 0 6.334932 -0.204349 0.705054 29 6 0 5.216866 0.256354 -1.399849 30 6 0 6.387946 0.225477 -0.629584 31 6 0 7.633343 0.629104 -1.201781 32 1 0 -1.530649 -2.009312 1.032280 33 1 0 -0.373908 1.028634 1.169840 34 1 0 -1.853822 0.412566 1.941719 35 1 0 -0.151525 -2.116633 -1.696634 36 1 0 -1.797510 -2.690563 -1.355813 37 1 0 -0.406535 -3.489603 -0.602194 38 1 0 -1.064994 1.229960 -1.326975 39 1 0 -2.812315 0.069334 -2.525583 40 1 0 -5.990813 -1.465362 0.946279 41 1 0 -5.208989 -0.312979 -3.122202 42 1 0 -3.527798 2.300068 2.295516 43 1 0 3.086374 -1.350241 3.205494 44 1 0 -2.667057 4.519774 -1.124570 45 1 0 5.106686 -0.932323 2.286446 46 1 0 3.101844 -0.114221 -1.425851 47 1 0 7.241038 -0.232107 1.300767 48 1 0 5.257223 0.588264 -2.431912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439126 0.000000 3 F 8.752794 4.678935 0.000000 4 O 4.614652 4.273607 6.297088 0.000000 5 N 5.081057 3.630143 6.202548 2.933182 0.000000 6 N 2.562518 5.335089 8.719909 3.128018 4.805247 7 N 5.936133 4.752774 6.550504 2.773531 1.351295 8 N 7.161718 4.996432 6.402921 4.786766 2.189972 9 N 9.352745 12.853700 15.796690 9.551869 11.083522 10 C 3.864763 2.899227 5.673935 1.405517 2.478855 11 C 2.834050 3.092872 6.368558 2.392692 3.840938 12 C 3.677540 2.968451 6.387001 2.407562 1.449664 13 C 5.019315 2.372371 4.138943 2.419908 2.919319 14 C 3.914724 4.088165 6.381775 2.820276 5.028670 15 C 1.750498 4.146486 7.838543 3.024115 4.305566 16 C 5.231075 1.352495 3.591738 3.738168 3.483073 17 C 6.260282 3.616411 3.612827 2.746610 3.662557 18 C 2.538204 6.259275 9.978216 4.400102 5.656015 19 C 6.537421 2.334142 2.345133 4.868403 4.523502 20 C 7.405446 4.111261 2.355491 4.135840 4.663748 21 C 5.964419 3.838044 6.112029 4.205794 1.342281 22 C 1.712374 6.009410 10.153474 5.142159 5.873687 23 C 7.498231 3.590619 1.340715 4.994258 5.002535 24 C 3.979405 7.638333 11.137703 5.196533 6.609000 25 C 7.078160 5.391584 6.626085 4.018162 2.089998 26 C 4.703820 8.725263 12.440660 6.562353 7.732818 27 C 4.975747 8.069635 11.082328 4.919405 6.693063 28 C 6.078678 10.001423 13.546015 7.485669 8.751381 29 C 6.293483 9.432852 12.304309 6.089712 7.844000 30 C 6.767073 10.324815 13.489351 7.287064 8.805717 31 C 8.191817 11.715292 14.749372 8.512275 10.042381 32 H 2.768544 2.333877 6.073720 3.304693 4.108140 33 H 3.277669 3.895163 7.443844 2.596043 2.073021 34 H 3.419523 2.311868 6.348506 3.355604 2.059636 35 H 4.382549 4.948713 6.936515 2.533999 5.195854 36 H 4.783771 3.897147 5.445765 3.107369 5.176370 37 H 3.818407 4.593278 7.065893 3.849607 5.940409 38 H 5.211471 4.606931 6.392875 0.977298 2.437482 39 H 6.469948 4.494178 4.497969 2.324110 3.854743 40 H 6.938961 2.570524 2.609637 5.841220 5.227473 41 H 8.360918 5.195179 2.598835 4.755395 5.457423 42 H 5.871517 3.468124 6.139239 4.881635 2.131844 43 H 2.447087 6.819619 11.112780 6.186813 6.698230 44 H 8.011478 6.392798 7.122810 4.611899 3.131249 45 H 4.434884 8.696129 12.675814 7.056652 7.974807 46 H 4.906444 7.453941 10.161961 3.995365 6.043717 47 H 6.777786 10.856815 14.537870 8.523115 9.654339 48 H 7.117050 9.912776 12.426115 6.246750 8.153049 6 7 8 9 10 6 N 0.000000 7 N 5.083259 0.000000 8 N 6.955225 2.254533 0.000000 9 N 7.612591 10.686678 12.669499 0.000000 10 C 3.232257 2.974775 4.501439 10.386977 0.000000 11 C 2.496470 4.452393 5.944384 10.051715 1.562192 12 C 3.581215 2.428550 3.609097 10.432495 1.547242 13 C 4.673484 3.425615 4.416619 11.830903 1.535098 14 C 3.026188 5.382942 7.029753 10.102388 2.553547 15 C 1.298697 4.886583 6.494103 8.872436 2.558348 16 C 5.523091 4.316688 4.700243 12.930234 2.577929 17 C 5.501954 3.707340 4.735322 12.226222 2.548478 18 C 1.377429 5.985952 7.750248 6.865509 4.442749 19 C 6.853701 5.240055 5.253840 14.227573 3.868083 20 C 6.837181 4.736803 5.282691 13.580042 3.844550 21 C 6.051579 2.198883 1.324128 12.266066 3.606532 22 C 2.315059 6.472391 7.941653 7.774540 4.817241 23 C 7.397805 5.390321 5.503870 14.500326 4.333221 24 C 2.454119 6.700260 8.594541 5.395528 5.552588 25 C 6.392052 1.323733 1.353482 11.717350 4.127470 26 C 3.743948 7.875310 9.657148 4.833052 6.839646 27 C 2.830945 6.510918 8.585260 4.834176 5.615904 28 C 4.878746 8.734485 10.582005 3.510934 7.939469 29 C 4.216136 7.521865 9.609739 3.511836 6.908482 30 C 5.072807 8.580935 10.564865 2.592069 7.974595 31 C 6.467568 9.712518 11.700736 1.163315 9.292279 32 H 3.329353 4.967301 6.102434 10.940141 2.143612 33 H 2.960272 2.733686 4.160360 9.457295 2.160521 34 H 4.065701 3.303315 3.920055 11.117569 2.194174 35 H 2.798164 5.290632 7.176401 9.320753 2.832208 36 H 4.064182 5.510289 6.987525 11.068265 2.768277 37 H 3.258577 6.386813 7.988668 10.143471 3.502298 38 H 3.787142 1.918998 4.053799 9.722286 1.934132 39 H 5.275957 3.551048 4.965142 11.526231 2.709445 40 H 7.584850 6.077081 5.810973 15.065968 4.730859 41 H 7.579245 5.311396 5.867804 13.990523 4.714013 42 H 6.405177 3.228066 2.152706 12.874149 4.016466 43 H 3.359014 7.331885 8.682872 7.745798 5.836547 44 H 7.093832 2.103182 2.150189 11.874413 4.961205 45 H 4.107396 8.282865 9.907339 5.634010 7.130197 46 H 2.450541 5.773963 7.931593 5.653506 4.836390 47 H 5.845130 9.680990 11.451278 3.493335 8.917647 48 H 4.845322 7.663527 9.811874 3.495053 7.236308 11 12 13 14 15 11 C 0.000000 12 C 2.546286 0.000000 13 C 2.526595 2.530281 0.000000 14 C 1.531149 3.905599 3.071715 0.000000 15 C 1.505768 2.909074 3.875457 2.487588 0.000000 16 C 3.158577 3.105105 1.395821 3.819083 4.490557 17 C 3.572881 3.639552 1.397110 3.632850 4.921378 18 C 3.675696 4.452818 5.913236 4.279620 2.220835 19 C 4.439133 4.407743 2.451873 4.838326 5.828790 20 C 4.747236 4.805944 2.442690 4.686321 6.174191 21 C 4.909695 2.534306 3.633895 6.128828 5.437636 22 C 3.914499 4.586404 6.197450 4.756374 2.439023 23 C 5.073426 5.090245 2.798238 5.180013 6.531355 24 C 4.941544 5.574485 7.050468 5.332966 3.584513 25 C 5.644460 3.478544 4.239796 6.574588 6.146469 26 C 6.171646 6.710416 8.345030 6.608284 4.731010 27 C 5.222865 5.828739 7.066428 5.379161 4.122776 28 C 7.363627 7.839189 9.449520 7.684029 5.978715 29 C 6.585370 7.096232 8.336732 6.651429 5.508350 30 C 7.546813 8.013012 9.451404 7.707951 6.309062 31 C 8.921305 9.335153 10.750761 9.014166 7.719596 32 H 1.094236 2.816211 2.633208 2.150324 2.107767 33 H 2.795664 1.093004 3.466796 4.148106 2.576160 34 H 2.767320 1.089848 2.828977 4.236541 3.130452 35 H 2.166763 4.187905 3.543746 1.090947 2.746560 36 H 2.172286 4.240299 2.698098 1.092986 3.442708 37 H 2.164317 4.702941 4.012788 1.093132 2.718602 38 H 3.222508 2.409728 2.734787 3.785228 3.750294 39 H 3.763686 3.871662 2.130737 3.648840 4.949441 40 H 5.148746 5.092747 3.427724 5.612889 6.468164 41 H 5.631480 5.712936 3.427784 5.394473 7.032292 42 H 5.102596 2.874075 3.942436 6.408060 5.624298 43 H 4.948707 5.464490 7.199191 5.796606 3.499030 44 H 6.491063 4.461544 5.037679 7.289090 6.982089 45 H 6.358211 6.884494 8.611949 6.915172 4.861660 46 H 4.570464 5.231830 6.222000 4.619212 3.715211 47 H 8.302897 8.740219 10.432894 8.658909 6.875336 48 H 7.048659 7.529487 8.586692 6.980673 6.138985 16 17 18 19 20 16 C 0.000000 17 C 2.371714 0.000000 18 C 6.646455 6.824354 0.000000 19 C 1.385315 2.783578 8.005516 0.000000 20 C 2.759096 1.391701 8.158974 2.425470 0.000000 21 C 3.779193 4.311576 6.823698 4.542021 5.000355 22 C 6.662824 7.300945 1.373697 8.015326 8.566685 23 C 2.368816 2.386426 8.653928 1.387158 1.386347 24 C 7.921696 7.805635 1.470210 9.272704 9.174015 25 C 4.910359 4.346267 7.247077 5.584261 5.080973 26 C 9.133835 9.163637 2.511040 10.499261 10.528843 27 C 8.123650 7.588488 2.482170 9.424794 8.959430 28 C 10.330281 10.158884 3.780405 11.688139 11.536936 29 C 9.445026 8.757453 3.762151 10.729061 10.117930 30 C 10.475723 9.982753 4.273469 11.798492 11.356383 31 C 11.821334 11.200658 5.702203 13.129631 12.564509 32 H 2.737827 3.855717 4.308080 3.968740 4.822847 33 H 4.139831 4.493029 3.627043 5.472066 5.749742 34 H 2.893060 4.123189 4.793219 4.169871 5.117941 35 H 4.554075 3.845161 4.095454 5.572543 4.994263 36 H 3.353809 3.006947 5.346577 4.135316 3.847179 37 H 4.532505 4.634496 4.296232 5.494042 5.578083 38 H 4.023935 2.903367 4.934971 5.079367 4.223958 39 H 3.352354 1.084106 6.617588 3.867621 2.148523 40 H 2.153055 3.866950 8.656019 1.083427 3.411667 41 H 3.843166 2.165806 8.927948 3.401375 1.084149 42 H 3.711525 4.804550 7.098558 4.402718 5.372930 43 H 7.581449 8.340468 2.220112 8.923139 9.592882 44 H 5.796949 4.896928 7.949980 6.367489 5.538420 45 H 9.256331 9.554571 2.744949 10.624475 10.894195 46 H 7.362243 6.629932 2.669618 8.618208 7.989016 47 H 11.260934 11.188426 4.655933 12.627693 12.565335 48 H 9.785172 8.840356 4.629685 11.014358 10.167421 21 22 23 24 25 21 C 0.000000 22 C 6.877540 0.000000 23 C 5.078940 8.854519 0.000000 24 C 7.813489 2.538786 9.808734 0.000000 25 C 2.090442 7.664137 5.634880 7.936359 0.000000 26 C 8.862734 3.027802 11.110422 1.403547 9.059926 27 C 7.969403 3.776261 9.769377 1.403084 7.736226 28 C 9.897736 4.411140 12.215587 2.425705 9.881295 29 C 9.103458 4.958468 11.004202 2.426402 8.678249 30 C 10.011716 5.219115 12.173117 2.803461 9.711951 31 C 11.236293 6.624187 13.443808 4.232214 10.786395 32 H 4.950434 4.212546 4.842074 5.688449 6.038347 33 H 3.199217 3.825997 6.132797 4.653250 3.870807 34 H 2.647353 4.613676 5.109457 6.056244 4.137487 35 H 6.408421 4.868261 5.729834 4.898816 6.525416 36 H 6.154475 5.780570 4.318335 6.397316 6.582337 37 H 7.009955 4.632034 5.934179 5.356720 7.592898 38 H 3.678161 5.670990 5.127319 5.626097 3.140570 39 H 4.691363 7.285048 3.373297 7.429766 4.282843 40 H 5.055069 8.515094 2.162592 9.987020 6.334056 41 H 5.783283 9.439313 2.145311 9.846817 5.545775 42 H 1.081145 6.945783 5.175623 8.203656 3.150049 43 H 7.613754 1.080652 9.825876 2.948511 8.470197 44 H 3.136101 8.482059 6.225748 8.497938 1.081451 45 H 9.021251 2.731514 11.353838 2.165166 9.445852 46 H 7.360696 4.040796 8.864746 2.147029 7.019816 47 H 10.753319 5.071085 13.205657 3.408785 10.797762 48 H 9.425138 5.900182 11.157522 3.409750 8.772304 26 27 28 29 30 26 C 0.000000 27 C 2.414833 0.000000 28 C 1.385032 2.789147 0.000000 29 C 2.789958 1.385894 2.427537 0.000000 30 C 2.412550 2.411933 1.403146 1.402031 0.000000 31 C 3.718310 3.718791 2.452863 2.453067 1.428754 32 H 6.808385 6.142572 8.076654 7.521799 8.394059 33 H 5.734849 4.962637 6.837017 6.201329 7.043129 34 H 7.085086 6.514604 8.304553 7.822091 8.635585 35 H 6.235082 4.690159 7.176285 5.876970 7.027714 36 H 7.690063 6.367712 8.750145 7.608398 8.719655 37 H 6.513940 5.552235 7.612435 6.803755 7.743871 38 H 6.951467 5.280714 7.806747 6.357278 7.552593 39 H 8.817425 7.033318 9.704846 8.109870 9.394891 40 H 11.154639 10.247641 12.392431 11.579322 12.592695 41 H 11.226997 9.501770 12.162311 10.582490 11.874005 42 H 9.183978 8.521076 10.299277 9.710903 10.544293 43 H 2.920809 4.322038 4.256571 5.322531 5.300103 44 H 9.620438 8.147176 10.329601 8.967094 10.033896 45 H 1.084920 3.404769 2.130571 3.874773 3.389006 46 H 3.393489 1.084133 3.873208 2.147399 3.398221 47 H 2.146924 3.873883 1.084745 3.410161 2.159492 48 H 3.874821 2.148373 3.410315 1.084872 2.158364 31 32 33 34 35 31 C 0.000000 32 H 9.794438 0.000000 33 H 8.360639 3.253627 0.000000 34 H 9.996738 2.607108 1.779180 0.000000 35 H 8.269711 3.059489 4.261319 4.746817 0.000000 36 H 9.999245 2.497659 4.715718 4.528388 1.776181 37 H 9.053336 2.475156 4.853415 4.877812 1.774225 38 H 8.719964 4.034328 2.598504 3.460455 3.488661 39 H 10.544077 4.315301 4.530147 4.581845 3.541949 40 H 13.950577 4.494034 6.149766 4.651044 6.442549 41 H 13.019257 5.802366 6.602997 6.117750 5.555480 42 H 11.815002 4.914786 3.581998 2.547554 6.844248 43 H 6.634516 5.145302 4.666528 5.395382 5.924712 44 H 11.010973 6.969389 4.765596 5.189666 7.120186 45 H 4.581460 6.840107 5.926979 7.097622 6.701963 46 H 4.597524 5.576179 4.486043 6.014703 3.829803 47 H 2.675506 8.953940 7.719716 9.140180 8.196697 48 H 2.675974 8.051288 6.698969 8.350238 6.091934 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.988472 4.820077 0.000000 39 H 3.164684 4.706721 2.415955 0.000000 40 H 4.938070 6.138361 6.057734 4.950957 0.000000 41 H 4.517879 6.285296 4.772441 2.499233 4.300207 42 H 6.421253 7.187439 4.509210 5.360138 4.697377 43 H 6.815739 5.592475 6.665926 8.345954 9.354819 44 H 7.266261 8.338642 3.664758 4.668014 7.152456 45 H 8.001586 6.729007 7.471407 9.320381 11.190830 46 H 5.535893 4.937645 4.379399 6.018336 9.493629 47 H 9.736363 8.527480 8.833620 10.761120 13.293926 48 H 7.853531 7.214917 6.450046 8.086748 11.922578 41 42 43 44 45 41 H 0.000000 42 H 6.245485 0.000000 43 H 10.484689 7.609210 0.000000 44 H 5.814418 4.167128 9.290236 0.000000 45 H 11.664057 9.219693 2.258532 10.089176 0.000000 46 H 8.484519 7.976810 4.793469 7.405734 4.297655 47 H 13.212584 11.107171 4.705257 11.253132 2.453023 48 H 10.527599 10.122027 6.344347 8.942042 4.959612 46 47 48 46 H 0.000000 47 H 4.957950 0.000000 48 H 2.480182 4.305975 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738891 0.0624705 0.0595211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9492973711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000026 -0.000106 0.000013 Rot= 1.000000 -0.000047 -0.000005 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2495 1016. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1455 408. Error on total polarization charges = 0.00968 SCF Done: E(RAPF) = -1794.20774305 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023869 0.000001996 -0.000051194 2 9 -0.000001583 0.000003736 -0.000006277 3 9 -0.000014110 -0.000000400 0.000000672 4 8 0.000013799 0.000007170 -0.000013412 5 7 -0.000001248 0.000007389 0.000056339 6 7 0.000021763 0.000001419 0.000012733 7 7 0.000005325 0.000012790 -0.000014350 8 7 0.000030910 -0.000026618 -0.000020894 9 7 -0.000026782 -0.000000803 0.000011190 10 6 -0.000007197 -0.000034107 0.000038048 11 6 -0.000002595 0.000015338 -0.000012990 12 6 -0.000010471 -0.000003308 -0.000025021 13 6 -0.000007407 0.000014218 -0.000061565 14 6 -0.000001242 -0.000010166 -0.000013633 15 6 0.000003748 -0.000008490 0.000051596 16 6 -0.000009214 -0.000013122 0.000044153 17 6 0.000017239 0.000007859 0.000022640 18 6 -0.000032412 0.000002481 -0.000017957 19 6 0.000000556 0.000002346 -0.000001708 20 6 -0.000032501 -0.000007935 0.000008803 21 6 -0.000002470 -0.000027582 -0.000002469 22 6 0.000023565 -0.000005861 0.000016732 23 6 0.000034028 0.000011657 -0.000015911 24 6 0.000014117 -0.000001780 -0.000002376 25 6 -0.000024238 0.000026923 0.000008442 26 6 0.000013217 0.000010125 -0.000016068 27 6 -0.000006773 -0.000001187 -0.000010119 28 6 -0.000032227 -0.000009088 0.000004087 29 6 0.000006911 -0.000004013 0.000023890 30 6 -0.000000642 0.000008359 -0.000010859 31 6 0.000034919 0.000002788 -0.000018690 32 1 0.000011189 -0.000009015 0.000003860 33 1 0.000000609 -0.000000450 -0.000004798 34 1 -0.000002981 -0.000004446 0.000008942 35 1 -0.000002436 0.000005123 0.000002933 36 1 -0.000001915 0.000003207 -0.000003369 37 1 -0.000002203 -0.000000174 -0.000004913 38 1 0.000001218 0.000013025 -0.000001111 39 1 0.000004529 0.000001312 0.000002867 40 1 0.000001565 -0.000002624 0.000000768 41 1 0.000000118 0.000004024 0.000001743 42 1 -0.000001644 0.000008171 0.000012753 43 1 0.000005021 -0.000005167 -0.000006028 44 1 -0.000000118 0.000003759 0.000003291 45 1 -0.000000009 -0.000004265 0.000006258 46 1 0.000000038 0.000001640 -0.000000725 47 1 0.000005593 -0.000000756 0.000000090 48 1 -0.000001691 0.000004498 -0.000006392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061565 RMS 0.000016210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041381 RMS 0.000007887 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= -5.99D-08 DEPred=-5.45D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.44D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00293 0.00352 0.00418 0.00740 Eigenvalues --- 0.00781 0.00979 0.01280 0.01496 0.01662 Eigenvalues --- 0.01753 0.01790 0.01876 0.02000 0.02049 Eigenvalues --- 0.02062 0.02125 0.02132 0.02157 0.02166 Eigenvalues --- 0.02171 0.02172 0.02184 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02277 Eigenvalues --- 0.02411 0.02502 0.02540 0.02904 0.03384 Eigenvalues --- 0.03847 0.04838 0.04981 0.05393 0.05586 Eigenvalues --- 0.05617 0.05691 0.05808 0.05892 0.06315 Eigenvalues --- 0.06687 0.08096 0.08435 0.09349 0.12826 Eigenvalues --- 0.14636 0.15932 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16064 0.16085 0.16140 0.16337 0.17103 Eigenvalues --- 0.17698 0.18860 0.19731 0.21990 0.22330 Eigenvalues --- 0.22659 0.23336 0.23596 0.23853 0.24206 Eigenvalues --- 0.24324 0.24657 0.24820 0.24991 0.25003 Eigenvalues --- 0.25148 0.25332 0.25581 0.25803 0.26369 Eigenvalues --- 0.26932 0.27798 0.28860 0.29373 0.30898 Eigenvalues --- 0.31649 0.32763 0.33387 0.34157 0.34440 Eigenvalues --- 0.34474 0.34502 0.34572 0.34795 0.35203 Eigenvalues --- 0.35389 0.35400 0.35469 0.35493 0.35525 Eigenvalues --- 0.35581 0.35609 0.35870 0.35951 0.36092 Eigenvalues --- 0.36890 0.40597 0.41284 0.41583 0.42340 Eigenvalues --- 0.42875 0.43340 0.45101 0.45689 0.46254 Eigenvalues --- 0.46633 0.46952 0.47469 0.47492 0.47539 Eigenvalues --- 0.48124 0.48339 0.49413 0.50715 0.52457 Eigenvalues --- 0.53047 0.55275 0.56486 0.59716 0.61095 Eigenvalues --- 0.64720 0.66683 1.27298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.00532836D-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: 1.85366 -0.56648 -0.28718 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00150697 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30796 -0.00004 0.00008 -0.00010 -0.00001 3.30795 R2 3.23592 0.00002 -0.00005 0.00003 -0.00002 3.23590 R3 2.55585 -0.00001 0.00002 -0.00002 0.00000 2.55585 R4 2.53358 0.00001 0.00001 0.00002 0.00003 2.53362 R5 2.65604 0.00003 -0.00005 0.00005 0.00000 2.65604 R6 1.84682 0.00001 -0.00001 0.00001 -0.00000 1.84682 R7 2.55358 0.00004 -0.00002 0.00004 0.00002 2.55359 R8 2.73947 0.00000 0.00002 -0.00001 0.00001 2.73948 R9 2.53654 -0.00002 -0.00001 -0.00001 -0.00002 2.53652 R10 2.45418 0.00000 -0.00003 0.00002 -0.00002 2.45417 R11 2.60296 -0.00002 0.00005 -0.00004 0.00001 2.60297 R12 2.50149 0.00001 -0.00002 0.00002 -0.00000 2.50149 R13 2.50224 0.00000 0.00001 0.00001 0.00001 2.50225 R14 2.55771 -0.00002 0.00003 -0.00003 -0.00000 2.55771 R15 2.19835 -0.00003 -0.00000 -0.00001 -0.00001 2.19834 R16 2.95211 0.00000 -0.00003 -0.00001 -0.00004 2.95208 R17 2.92386 -0.00001 0.00000 -0.00003 -0.00003 2.92383 R18 2.90091 0.00000 -0.00000 -0.00001 -0.00001 2.90091 R19 2.89345 0.00001 -0.00001 0.00001 0.00000 2.89346 R20 2.84549 0.00001 -0.00002 0.00002 -0.00001 2.84548 R21 2.06781 0.00000 0.00000 0.00000 0.00001 2.06781 R22 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R23 2.05951 0.00001 0.00000 0.00001 0.00001 2.05953 R24 2.63772 0.00002 -0.00004 0.00004 -0.00001 2.63771 R25 2.64015 -0.00002 0.00003 -0.00004 -0.00001 2.64015 R26 2.06159 -0.00000 0.00001 -0.00000 0.00000 2.06159 R27 2.06544 0.00000 0.00001 -0.00000 0.00001 2.06545 R28 2.06572 -0.00000 0.00001 -0.00000 0.00001 2.06573 R29 2.61787 -0.00001 0.00004 -0.00001 0.00002 2.61789 R30 2.62993 0.00002 -0.00002 0.00002 -0.00000 2.62993 R31 2.04866 0.00000 -0.00000 0.00001 0.00000 2.04867 R32 2.59591 0.00001 -0.00001 0.00002 0.00001 2.59592 R33 2.77829 0.00001 -0.00002 0.00002 -0.00000 2.77829 R34 2.62135 0.00000 -0.00004 0.00001 -0.00003 2.62132 R35 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61982 -0.00002 0.00003 -0.00003 0.00000 2.61982 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04214 -0.00000 -0.00000 -0.00000 -0.00001 2.04213 R40 2.65232 -0.00000 0.00000 0.00000 0.00001 2.65233 R41 2.65144 0.00000 -0.00001 -0.00000 -0.00001 2.65143 R42 2.04365 0.00000 -0.00000 0.00001 0.00000 2.04365 R43 2.61733 -0.00002 0.00001 -0.00002 -0.00001 2.61732 R44 2.05020 0.00001 0.00000 0.00001 0.00001 2.05021 R45 2.61896 -0.00000 0.00001 0.00000 0.00001 2.61897 R46 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04872 R47 2.65156 0.00000 -0.00002 0.00001 -0.00001 2.65155 R48 2.04987 0.00001 -0.00001 0.00001 0.00000 2.04987 R49 2.64945 -0.00001 -0.00000 -0.00001 -0.00001 2.64944 R50 2.05011 0.00001 -0.00001 0.00001 -0.00000 2.05011 R51 2.69995 0.00001 0.00001 0.00000 0.00002 2.69997 A1 1.56285 0.00001 -0.00002 0.00001 -0.00000 1.56285 A2 1.87019 0.00001 0.00008 0.00000 0.00009 1.87028 A3 2.09776 -0.00000 -0.00004 -0.00002 -0.00006 2.09771 A4 1.91010 -0.00000 0.00001 -0.00001 -0.00000 1.91009 A5 2.27495 0.00001 0.00003 0.00002 0.00005 2.27501 A6 1.95716 0.00001 0.00003 -0.00001 0.00002 1.95718 A7 1.79341 0.00000 -0.00000 0.00002 0.00001 1.79342 A8 1.79151 0.00003 -0.00002 0.00004 0.00002 1.79153 A9 1.87349 -0.00001 0.00002 0.00001 0.00003 1.87353 A10 1.90506 -0.00000 0.00008 -0.00006 0.00002 1.90508 A11 1.93174 0.00001 -0.00001 -0.00003 -0.00004 1.93170 A12 1.91893 0.00001 -0.00004 0.00007 0.00002 1.91896 A13 1.90797 0.00000 -0.00003 0.00005 0.00003 1.90800 A14 1.92595 -0.00001 -0.00002 -0.00004 -0.00006 1.92589 A15 1.94210 -0.00001 0.00001 -0.00003 -0.00002 1.94208 A16 1.97202 0.00000 0.00003 0.00002 0.00005 1.97207 A17 1.85459 0.00001 -0.00000 0.00005 0.00004 1.85464 A18 1.91969 0.00001 -0.00000 0.00002 0.00002 1.91971 A19 1.89963 -0.00000 -0.00003 -0.00001 -0.00004 1.89959 A20 1.87212 -0.00001 -0.00001 -0.00005 -0.00006 1.87206 A21 1.94727 -0.00000 0.00004 -0.00007 -0.00002 1.94725 A22 1.89225 0.00000 -0.00005 0.00000 -0.00005 1.89221 A23 1.87710 -0.00000 0.00002 0.00002 0.00004 1.87715 A24 1.89556 -0.00000 0.00005 -0.00002 0.00003 1.89559 A25 1.94497 0.00000 -0.00005 0.00004 -0.00001 1.94496 A26 1.90570 0.00000 -0.00002 0.00003 0.00000 1.90571 A27 2.14866 -0.00002 0.00005 -0.00005 -0.00000 2.14866 A28 2.10563 0.00001 -0.00002 0.00002 -0.00001 2.10562 A29 2.02888 0.00001 -0.00002 0.00003 0.00001 2.02889 A30 1.92549 -0.00001 0.00002 -0.00002 0.00000 1.92549 A31 1.93102 -0.00000 0.00002 -0.00002 0.00000 1.93102 A32 1.91986 0.00000 0.00002 0.00001 0.00002 1.91989 A33 1.89958 0.00000 -0.00002 0.00000 -0.00001 1.89957 A34 1.89632 0.00000 -0.00003 0.00002 -0.00001 1.89631 A35 1.89079 -0.00000 -0.00001 0.00001 -0.00000 1.89079 A36 1.98158 0.00000 -0.00002 0.00002 -0.00000 1.98158 A37 2.10856 -0.00000 -0.00007 -0.00001 -0.00008 2.10848 A38 2.19266 0.00000 0.00009 -0.00001 0.00008 2.19274 A39 2.08304 0.00001 -0.00000 0.00001 0.00001 2.08305 A40 2.04163 0.00001 -0.00003 0.00002 -0.00001 2.04163 A41 2.15851 -0.00001 0.00003 -0.00004 -0.00001 2.15851 A42 2.13455 -0.00000 0.00000 -0.00001 -0.00001 2.13454 A43 2.05601 -0.00000 0.00001 -0.00001 -0.00000 2.05601 A44 2.09259 0.00001 -0.00001 0.00002 0.00001 2.09260 A45 2.00009 0.00000 -0.00005 0.00002 -0.00003 2.00006 A46 2.07702 -0.00000 -0.00002 -0.00001 -0.00002 2.07700 A47 2.20607 0.00000 0.00007 -0.00001 0.00006 2.20612 A48 2.04881 0.00000 -0.00001 0.00000 -0.00001 2.04880 A49 2.11057 -0.00000 -0.00004 -0.00000 -0.00004 2.11053 A50 2.12381 0.00000 0.00005 0.00000 0.00005 2.12385 A51 2.06674 -0.00000 0.00001 -0.00001 -0.00000 2.06674 A52 2.12128 0.00000 -0.00001 0.00000 -0.00001 2.12127 A53 2.09517 0.00000 -0.00000 0.00001 0.00001 2.09518 A54 1.92741 -0.00001 0.00000 -0.00001 -0.00001 1.92740 A55 2.14405 0.00002 -0.00003 0.00005 0.00002 2.14407 A56 2.21171 -0.00000 0.00002 -0.00004 -0.00001 2.21170 A57 1.92307 -0.00002 0.00006 -0.00004 0.00002 1.92308 A58 2.10620 0.00001 -0.00007 0.00003 -0.00004 2.10616 A59 2.25391 0.00000 0.00002 0.00001 0.00002 2.25393 A60 2.06916 -0.00001 0.00003 -0.00002 0.00000 2.06917 A61 2.08515 -0.00000 -0.00002 -0.00000 -0.00002 2.08513 A62 2.12887 0.00001 -0.00001 0.00002 0.00002 2.12888 A63 2.12556 0.00000 0.00005 0.00000 0.00005 2.12561 A64 2.08551 -0.00000 -0.00001 -0.00001 -0.00001 2.08550 A65 2.07212 -0.00000 -0.00004 0.00000 -0.00004 2.07208 A66 2.00232 -0.00002 0.00001 -0.00003 -0.00002 2.00230 A67 2.12287 0.00001 0.00002 0.00001 0.00003 2.12290 A68 2.15798 0.00001 -0.00003 0.00002 -0.00001 2.15797 A69 2.10986 0.00000 0.00001 0.00000 0.00001 2.10987 A70 2.10131 -0.00000 0.00006 -0.00000 0.00006 2.10137 A71 2.07199 -0.00000 -0.00007 -0.00000 -0.00007 2.07192 A72 2.11037 -0.00001 0.00004 -0.00001 0.00002 2.11040 A73 2.07350 0.00000 -0.00001 0.00001 -0.00000 2.07350 A74 2.09931 0.00000 -0.00003 0.00000 -0.00002 2.09929 A75 2.09139 0.00001 0.00002 0.00001 0.00003 2.09141 A76 2.09897 -0.00000 -0.00003 0.00000 -0.00002 2.09895 A77 2.09282 -0.00000 0.00001 -0.00001 -0.00000 2.09282 A78 2.09082 0.00001 -0.00001 0.00002 0.00001 2.09083 A79 2.09991 -0.00001 0.00001 -0.00002 -0.00001 2.09990 A80 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A81 2.09181 -0.00001 -0.00002 -0.00002 -0.00003 2.09177 A82 2.09486 0.00001 0.00001 0.00001 0.00002 2.09489 A83 2.09651 0.00000 0.00001 0.00000 0.00001 2.09652 A84 3.14124 0.00000 -0.00005 0.00002 -0.00003 3.14121 A85 3.14141 -0.00001 0.00012 -0.00013 -0.00002 3.14139 D1 0.00669 0.00000 -0.00006 0.00008 0.00001 0.00670 D2 3.12026 -0.00000 -0.00002 0.00000 -0.00002 3.12025 D3 -0.00427 0.00000 0.00009 -0.00003 0.00006 -0.00421 D4 3.13328 0.00000 0.00030 0.00000 0.00030 3.13358 D5 -2.80180 -0.00000 0.00063 -0.00002 0.00061 -2.80119 D6 -0.72258 0.00001 0.00063 0.00004 0.00067 -0.72191 D7 1.40041 -0.00001 0.00065 -0.00007 0.00058 1.40099 D8 3.11410 -0.00001 0.00015 -0.00029 -0.00014 3.11395 D9 -0.00108 -0.00000 -0.00002 -0.00001 -0.00003 -0.00110 D10 -0.98262 0.00000 -0.00030 0.00006 -0.00024 -0.98287 D11 1.10404 0.00000 -0.00025 0.00000 -0.00025 1.10379 D12 -3.12059 0.00000 -0.00028 0.00004 -0.00024 -3.12083 D13 2.12628 -0.00000 -0.00009 -0.00030 -0.00039 2.12589 D14 -2.07024 -0.00001 -0.00003 -0.00036 -0.00039 -2.07063 D15 -0.01168 -0.00000 -0.00007 -0.00032 -0.00039 -0.01207 D16 -0.00393 0.00000 -0.00004 0.00010 0.00006 -0.00386 D17 -3.13893 0.00000 -0.00004 0.00004 0.00000 -3.13893 D18 -3.11556 0.00001 -0.00024 0.00043 0.00019 -3.11536 D19 0.03262 0.00001 -0.00023 0.00037 0.00014 0.03276 D20 -0.00710 -0.00000 0.00002 -0.00010 -0.00008 -0.00718 D21 -3.11908 -0.00000 -0.00002 -0.00002 -0.00004 -3.11913 D22 0.00376 0.00000 0.00005 0.00008 0.00013 0.00389 D23 -3.13431 0.00000 -0.00012 0.00005 -0.00007 -3.13438 D24 0.00581 -0.00000 0.00008 -0.00009 -0.00001 0.00580 D25 -3.14046 0.00000 -0.00001 0.00002 0.00001 -3.14045 D26 0.00694 -0.00000 0.00008 -0.00015 -0.00006 0.00687 D27 -3.14156 -0.00000 0.00008 -0.00008 -0.00000 -3.14156 D28 -0.00809 0.00000 -0.00010 0.00015 0.00005 -0.00804 D29 3.13828 0.00000 -0.00001 0.00003 0.00003 3.13831 D30 -0.92087 -0.00000 0.00011 0.00013 0.00023 -0.92064 D31 1.24877 0.00000 0.00013 0.00015 0.00028 1.24905 D32 -2.98613 -0.00000 0.00014 0.00013 0.00027 -2.98586 D33 -2.99115 -0.00000 0.00002 0.00015 0.00018 -2.99098 D34 -0.82152 0.00000 0.00005 0.00017 0.00023 -0.82129 D35 1.22677 -0.00000 0.00006 0.00016 0.00021 1.22699 D36 1.17530 0.00000 0.00010 0.00012 0.00022 1.17551 D37 -2.93825 0.00001 0.00012 0.00015 0.00027 -2.93798 D38 -0.88996 0.00000 0.00013 0.00013 0.00026 -0.88971 D39 1.15833 0.00000 -0.00042 0.00021 -0.00021 1.15812 D40 -0.92637 0.00000 -0.00042 0.00026 -0.00016 -0.92653 D41 -3.02632 -0.00000 -0.00039 0.00022 -0.00018 -3.02649 D42 -3.07410 -0.00000 -0.00037 0.00023 -0.00014 -3.07424 D43 1.12438 -0.00000 -0.00037 0.00028 -0.00009 1.12429 D44 -0.97556 -0.00000 -0.00034 0.00023 -0.00011 -0.97567 D45 -0.96817 0.00001 -0.00045 0.00031 -0.00013 -0.96830 D46 -3.05287 0.00001 -0.00045 0.00036 -0.00008 -3.05295 D47 1.13037 0.00000 -0.00042 0.00032 -0.00010 1.13027 D48 -3.09748 0.00001 -0.00045 0.00034 -0.00012 -3.09759 D49 0.04989 0.00000 -0.00046 0.00027 -0.00019 0.04970 D50 1.12565 0.00001 -0.00046 0.00031 -0.00015 1.12550 D51 -2.01017 0.00001 -0.00047 0.00024 -0.00023 -2.01039 D52 -0.98683 -0.00000 -0.00038 0.00022 -0.00016 -0.98699 D53 2.16054 -0.00001 -0.00038 0.00015 -0.00024 2.16030 D54 1.12690 -0.00000 -0.00023 0.00014 -0.00009 1.12681 D55 -0.97611 0.00000 -0.00024 0.00016 -0.00007 -0.97619 D56 -3.06451 0.00000 -0.00025 0.00016 -0.00008 -3.06460 D57 -1.07200 -0.00000 -0.00027 0.00012 -0.00015 -1.07215 D58 3.10817 -0.00000 -0.00028 0.00014 -0.00014 3.10803 D59 1.01977 -0.00000 -0.00029 0.00014 -0.00015 1.01962 D60 -3.11833 0.00000 -0.00025 0.00017 -0.00008 -3.11841 D61 1.06184 0.00000 -0.00025 0.00019 -0.00006 1.06178 D62 -1.02656 0.00000 -0.00026 0.00019 -0.00007 -1.02663 D63 1.93311 0.00001 0.00041 0.00011 0.00052 1.93363 D64 -1.24009 0.00000 0.00046 0.00002 0.00048 -1.23961 D65 -2.16824 -0.00000 0.00044 0.00010 0.00054 -2.16769 D66 0.94175 -0.00000 0.00049 0.00002 0.00051 0.94226 D67 -0.10485 -0.00000 0.00040 0.00007 0.00048 -0.10438 D68 3.00514 -0.00000 0.00045 -0.00001 0.00044 3.00557 D69 -0.00052 0.00000 0.00000 -0.00004 -0.00004 -0.00056 D70 -3.14109 -0.00000 -0.00001 -0.00003 -0.00004 -3.14113 D71 3.13553 0.00000 0.00001 0.00003 0.00003 3.13556 D72 -0.00503 0.00000 -0.00000 0.00003 0.00003 -0.00500 D73 3.14050 0.00000 0.00000 0.00004 0.00005 3.14055 D74 0.00732 0.00000 -0.00002 0.00007 0.00005 0.00737 D75 0.00430 -0.00000 -0.00000 -0.00002 -0.00002 0.00428 D76 -3.12889 -0.00000 -0.00002 0.00001 -0.00002 -3.12890 D77 -3.13843 -0.00000 -0.00000 -0.00002 -0.00002 -3.13845 D78 0.00320 -0.00000 0.00001 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-0.00001 0.00001 -0.00001 -3.13994 D97 3.14090 -0.00000 -0.00000 0.00001 0.00000 3.14091 D98 -0.00232 0.00000 0.00000 0.00001 0.00001 -0.00232 D99 -0.00204 -0.00000 -0.00000 0.00000 0.00000 -0.00203 D100 3.13792 0.00000 0.00000 0.00000 0.00001 3.13793 D101 -3.13696 0.00000 -0.00015 -0.00000 -0.00015 -3.13711 D102 0.01138 -0.00000 -0.00034 -0.00001 -0.00035 0.01103 D103 0.00416 -0.00000 -0.00017 0.00000 -0.00016 0.00400 D104 -3.13069 -0.00000 -0.00036 -0.00000 -0.00036 -3.13105 D105 3.13784 -0.00000 0.00011 0.00000 0.00012 3.13795 D106 -0.00181 -0.00000 0.00010 -0.00000 0.00010 -0.00171 D107 -0.00330 0.00000 0.00013 -0.00001 0.00013 -0.00317 D108 3.14024 0.00000 0.00012 -0.00001 0.00011 3.14035 D109 -0.00219 0.00000 0.00009 0.00000 0.00009 -0.00210 D110 -3.14053 -0.00000 -0.00002 -0.00000 -0.00002 -3.14055 D111 3.13277 0.00000 0.00028 0.00000 0.00029 3.13306 D112 -0.00557 0.00000 0.00018 -0.00000 0.00018 -0.00539 D113 0.00047 0.00000 -0.00002 0.00000 -0.00002 0.00046 D114 -3.13991 -0.00000 -0.00004 -0.00000 -0.00005 -3.13995 D115 3.14009 0.00000 -0.00001 0.00001 0.00000 3.14009 D116 -0.00029 -0.00000 -0.00003 0.00000 -0.00003 -0.00032 D117 -0.00071 0.00000 0.00003 -0.00000 0.00003 -0.00068 D118 -3.14106 0.00000 -0.00002 -0.00000 -0.00003 -3.14108 D119 3.13764 0.00000 0.00013 0.00000 0.00013 3.13778 D120 -0.00271 0.00000 0.00008 0.00000 0.00008 -0.00263 D121 0.00156 -0.00000 -0.00006 0.00000 -0.00006 0.00150 D122 -3.14128 -0.00000 -0.00001 0.00000 -0.00001 -3.14129 D123 -3.14124 -0.00000 -0.00004 0.00001 -0.00003 -3.14127 D124 -0.00089 0.00000 0.00001 0.00001 0.00002 -0.00087 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.009699 0.000006 NO RMS Displacement 0.001507 0.000004 NO Predicted change in Energy=-4.893672D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750231 -1.713720 2.572230 2 9 0 -3.569812 -1.123654 1.740747 3 9 0 -7.010955 -1.116250 -1.429587 4 8 0 -0.871544 0.274045 -1.264171 5 7 0 -2.122341 2.043167 0.712821 6 7 0 1.547714 -1.021154 0.237535 7 7 0 -1.813311 2.737014 -0.404808 8 7 0 -3.472869 3.767097 0.721085 9 7 0 8.647354 0.958757 -1.666738 10 6 0 -1.559415 -0.215118 -0.140323 11 6 0 -0.888368 -1.566429 0.264692 12 6 0 -1.432427 0.804811 1.016193 13 6 0 -3.037246 -0.461977 -0.474369 14 6 0 -0.806658 -2.525053 -0.926436 15 6 0 0.476411 -1.385788 0.874672 16 6 0 -3.969079 -0.900034 0.468022 17 6 0 -3.517953 -0.258694 -1.770326 18 6 0 2.650202 -0.971329 1.061769 19 6 0 -5.304860 -1.126990 0.179385 20 6 0 -4.850063 -0.472929 -2.111522 21 6 0 -3.112784 2.669125 1.367712 22 6 0 2.403146 -1.315532 2.368499 23 6 0 -5.722798 -0.903991 -1.124365 24 6 0 3.945295 -0.565843 0.496235 25 6 0 -2.653483 3.758781 -0.356154 26 6 0 5.124911 -0.592551 1.256332 27 6 0 4.012791 -0.138696 -0.838536 28 6 0 6.334271 -0.201381 0.706116 29 6 0 5.217226 0.254178 -1.400408 30 6 0 6.387805 0.225962 -0.629291 31 6 0 7.633184 0.629829 -1.201380 32 1 0 -1.530700 -2.009787 1.031636 33 1 0 -0.373536 1.028122 1.169616 34 1 0 -1.853463 0.412182 1.941588 35 1 0 -0.151808 -2.116461 -1.697404 36 1 0 -1.797756 -2.690464 -1.356544 37 1 0 -0.406698 -3.489701 -0.603279 38 1 0 -1.064658 1.230019 -1.326868 39 1 0 -2.812893 0.070058 -2.525376 40 1 0 -5.990647 -1.465329 0.946871 41 1 0 -5.209783 -0.311731 -3.121468 42 1 0 -3.527572 2.299786 2.295300 43 1 0 3.086311 -1.352628 3.204985 44 1 0 -2.666003 4.519895 -1.124327 45 1 0 5.105709 -0.927358 2.288125 46 1 0 3.102621 -0.118658 -1.427209 47 1 0 7.239959 -0.226975 1.302563 48 1 0 5.257941 0.584191 -2.433064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438728 0.000000 3 F 8.752572 4.678947 0.000000 4 O 4.615120 4.273610 6.297035 0.000000 5 N 5.081659 3.630504 6.202449 2.933050 0.000000 6 N 2.562504 5.334719 8.720044 3.128173 4.804712 7 N 5.936626 4.753258 6.550826 2.773382 1.351303 8 N 7.162448 4.996855 6.402384 4.786392 2.189962 9 N 9.352835 12.853269 15.796979 9.551979 11.082624 10 C 3.864998 2.899234 5.673935 1.405518 2.478828 11 C 2.833978 3.092721 6.368620 2.392707 3.840923 12 C 3.678076 2.968564 6.386884 2.407564 1.449668 13 C 5.019323 2.372378 4.138946 2.419873 2.919284 14 C 3.914438 4.088129 6.382100 2.820146 5.028600 15 C 1.750491 4.146170 7.838554 3.024347 4.305513 16 C 5.230837 1.352497 3.591752 3.738138 3.483216 17 C 6.260373 3.616417 3.612834 2.746540 3.662282 18 C 2.538213 6.258817 9.978268 4.400415 5.655627 19 C 6.537131 2.334149 2.345137 4.868372 4.523591 20 C 7.405429 4.111260 2.355494 4.135770 4.663488 21 C 5.965154 3.838385 6.111439 4.205517 1.342268 22 C 1.712363 6.008919 10.153348 5.142629 5.873853 23 C 7.498038 3.590608 1.340732 4.994195 5.002428 24 C 3.979423 7.637852 11.137825 5.196766 6.608331 25 C 7.078769 5.392108 6.626142 4.017859 2.090013 26 C 4.703874 8.724387 12.440566 6.562118 7.730787 27 C 4.975774 8.069616 11.082776 4.920187 6.693808 28 C 6.078738 10.000595 13.545969 7.485441 8.749418 29 C 6.293530 9.432778 12.304769 6.090326 7.844454 30 C 6.767152 10.324373 13.489581 7.287217 8.804889 31 C 8.191911 11.714859 14.749633 8.512398 10.041512 32 H 2.768344 2.333677 6.073651 3.304709 4.108298 33 H 3.278395 3.895191 7.443757 2.596144 2.072992 34 H 3.419999 2.311922 6.348279 3.355613 2.059678 35 H 4.382425 4.948666 6.936861 2.533817 5.195641 36 H 4.783464 3.897215 5.446186 3.107204 5.176378 37 H 3.817912 4.593247 7.066277 3.849499 5.940385 38 H 5.211754 4.607150 6.393276 0.977298 2.437260 39 H 6.470185 4.494182 4.497978 2.324023 3.854340 40 H 6.938510 2.570491 2.609682 5.841177 5.227630 41 H 8.360953 5.195176 2.598832 4.755313 5.457070 42 H 5.872352 3.468322 6.138245 4.881388 2.131846 43 H 2.447046 6.819119 11.112601 6.187409 6.698682 44 H 8.012062 6.393369 7.123055 4.611603 3.131272 45 H 4.435006 8.694988 12.675592 7.056184 7.971844 46 H 4.906472 7.454349 10.162658 3.996847 6.045944 47 H 6.777835 10.855744 14.537676 8.522654 9.651632 48 H 7.117079 9.912954 12.426757 6.247647 8.154371 6 7 8 9 10 6 N 0.000000 7 N 5.082610 0.000000 8 N 6.954669 2.254515 0.000000 9 N 7.612567 10.685512 12.668397 0.000000 10 C 3.232139 2.974810 4.501263 10.386821 0.000000 11 C 2.496510 4.452344 5.944278 10.051715 1.562172 12 C 3.580740 2.428523 3.609104 10.431865 1.547226 13 C 4.673473 3.425843 4.416327 11.830896 1.535094 14 C 3.026485 5.382824 7.029521 10.102639 2.553511 15 C 1.298688 4.886451 6.494046 8.872427 2.558373 16 C 5.522934 4.317092 4.700253 12.930068 2.577920 17 C 5.502166 3.707385 4.734569 12.226512 2.548466 18 C 1.377434 5.985450 7.749887 6.865552 4.442719 19 C 6.853638 5.240489 5.253733 14.227536 3.868086 20 C 6.837410 4.736926 5.281870 13.580421 3.844537 21 C 6.051090 2.198879 1.324135 12.265157 3.606380 22 C 2.315044 6.472470 7.941955 7.774680 4.817362 23 C 7.397895 5.390619 5.503356 14.500527 4.333203 24 C 2.454104 6.699424 8.593840 5.395574 5.552480 25 C 6.391424 1.323731 1.353480 11.716086 4.127401 26 C 3.744060 7.873012 9.654783 4.833063 6.839101 27 C 2.830771 6.511627 8.586195 4.834200 5.616299 28 C 4.878803 8.732206 10.579652 3.510941 7.938950 29 C 4.215998 7.522244 9.610364 3.511857 6.908756 30 C 5.072787 8.579865 10.563903 2.592073 7.974456 31 C 6.467547 9.711386 11.699690 1.163310 9.292128 32 H 3.329358 4.967430 6.102528 10.940121 2.143630 33 H 2.959647 2.733510 4.160412 9.456541 2.160531 34 H 4.065250 3.303336 3.920147 11.116920 2.194156 35 H 2.798582 5.290332 7.175987 9.321114 2.832131 36 H 4.064462 5.510314 6.987320 11.068575 2.768274 37 H 3.258899 6.386699 7.988521 10.143746 3.502282 38 H 3.786769 1.918779 4.053438 9.721742 1.934191 39 H 5.276297 3.550862 4.964189 11.526677 2.709430 40 H 7.584678 6.077570 5.811064 15.065796 4.730839 41 H 7.579575 5.311413 5.866764 13.991091 4.713995 42 H 6.404808 3.228071 2.152707 12.873419 4.016297 43 H 3.359005 7.332262 8.683558 7.746056 5.836761 44 H 7.093187 2.103201 2.150182 11.872992 4.961164 45 H 4.107682 8.279635 9.903814 5.633970 7.129413 46 H 2.450226 5.776379 7.934188 5.653517 4.837350 47 H 5.845225 9.677916 11.447944 3.493346 8.916896 48 H 4.845102 7.664925 9.813593 3.495092 7.236843 11 12 13 14 15 11 C 0.000000 12 C 2.546278 0.000000 13 C 2.526599 2.530212 0.000000 14 C 1.531151 3.905559 3.071835 0.000000 15 C 1.505765 2.909024 3.875452 2.487605 0.000000 16 C 3.158513 3.105091 1.395817 3.819176 4.490401 17 C 3.572979 3.639388 1.397107 3.633133 4.921514 18 C 3.675725 4.452484 5.913225 4.279825 2.220844 19 C 4.439120 4.407702 2.451878 4.838517 5.828679 20 C 4.747332 4.805773 2.442682 4.686659 6.174301 21 C 4.909643 2.534330 3.633561 6.128688 5.437622 22 C 3.914462 4.586525 6.197444 4.756298 2.439008 23 C 5.073462 5.090116 2.798225 5.180295 6.531346 24 C 4.941567 5.573952 7.050443 5.333249 3.584505 25 C 5.644373 3.478542 4.239818 6.574387 6.146362 26 C 6.171816 6.708873 8.344650 6.609278 4.731114 27 C 5.222729 5.829290 7.066835 5.378616 4.122657 28 C 7.363744 7.837740 9.449169 7.684891 5.978775 29 C 6.585245 7.096552 8.337070 6.651011 5.508248 30 C 7.546825 8.012410 9.451394 7.708222 6.309059 31 C 8.921310 9.334536 10.750752 9.014422 7.719592 32 H 1.094239 2.816355 2.633144 2.150298 2.107726 33 H 2.795646 1.093004 3.466762 4.148022 2.576115 34 H 2.767362 1.089855 2.828841 4.236592 3.130387 35 H 2.166766 4.187771 3.543851 1.090948 2.746655 36 H 2.172291 4.240318 2.698282 1.092991 3.442723 37 H 2.164337 4.702940 4.012918 1.093135 2.718578 38 H 3.222462 2.409562 2.735089 3.785165 3.750216 39 H 3.763823 3.871467 2.130734 3.649135 4.949680 40 H 5.148674 5.092711 3.427712 5.613024 6.467951 41 H 5.631605 5.712733 3.427772 5.394856 7.032463 42 H 5.102586 2.874143 3.941932 6.407966 5.624369 43 H 4.948647 5.464828 7.199226 5.796415 3.499004 44 H 6.490970 4.461545 5.037789 7.288869 6.981967 45 H 6.358589 6.882256 8.611369 6.916800 4.861935 46 H 4.570182 5.233514 6.222840 4.617789 3.715003 47 H 8.303073 8.738242 10.432338 8.660118 6.875429 48 H 7.048417 7.530410 8.587264 6.979735 6.138808 16 17 18 19 20 16 C 0.000000 17 C 2.371715 0.000000 18 C 6.646239 6.824569 0.000000 19 C 1.385328 2.783586 8.005364 0.000000 20 C 2.759094 1.391701 8.159177 2.425468 0.000000 21 C 3.779097 4.310866 6.823380 4.541784 4.999572 22 C 6.662559 7.301108 1.373701 8.015056 8.566773 23 C 2.368807 2.386424 8.653950 1.387143 1.386348 24 C 7.921476 7.805876 1.470208 9.272575 9.174277 25 C 4.910664 4.345951 7.246622 5.584565 5.080714 26 C 9.133270 9.163580 2.511078 10.498836 10.528859 27 C 8.123852 7.589119 2.482154 9.425047 8.960044 28 C 10.329754 10.158856 3.780433 11.687753 11.536991 29 C 9.445180 8.758037 3.762153 10.729290 10.118531 30 C 10.475543 9.983030 4.273507 11.798426 11.356722 31 C 11.821163 11.200938 5.702251 13.129582 12.564868 32 H 2.737682 3.855709 4.308044 3.968621 4.822816 33 H 4.139800 4.492940 3.626628 5.472022 5.749636 34 H 2.892946 4.122972 4.792827 4.169718 5.117688 35 H 4.554154 3.845457 4.095806 5.572731 4.994626 36 H 3.354001 3.007291 5.346774 4.135615 3.847601 37 H 4.532617 4.634793 4.296420 5.494266 5.578459 38 H 4.024229 2.903717 4.934745 5.079725 4.224335 39 H 3.352354 1.084107 6.617968 3.867629 2.148528 40 H 2.153043 3.866955 8.655722 1.083426 3.411680 41 H 3.843161 2.165800 8.928265 3.401370 1.084146 42 H 3.711162 4.803668 7.098358 4.402118 5.371873 43 H 7.581182 8.340665 2.220124 8.922831 9.592974 44 H 5.797345 4.896738 7.949503 6.367931 5.538318 45 H 9.255555 9.554354 2.745068 10.623869 10.894072 46 H 7.362838 6.630937 2.669596 8.618794 7.989930 47 H 11.260195 11.188222 4.655955 12.627116 12.565234 48 H 9.785557 8.841153 4.629666 11.014800 10.168218 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 5.078364 8.854402 0.000000 24 C 7.812871 2.538824 9.808808 0.000000 25 C 2.090461 7.664325 5.634917 7.935541 0.000000 26 C 8.860618 3.027808 11.110244 1.403551 9.057462 27 C 7.970270 3.776371 9.769804 1.403077 7.737068 28 C 9.895673 4.411190 12.215451 2.425714 9.878817 29 C 9.104039 4.958598 11.004621 2.426417 8.678754 30 C 10.010906 5.219239 12.173274 2.803502 9.710834 31 C 11.235425 6.624332 13.443988 4.232264 10.785187 32 H 4.950570 4.212402 4.841985 5.688422 6.038459 33 H 3.199314 3.826225 6.132701 4.652576 3.870741 34 H 2.647453 4.613672 5.109220 6.055673 4.137557 35 H 6.408131 4.868351 5.730130 4.899257 6.525013 36 H 6.154353 5.780481 4.318721 6.397612 6.582235 37 H 7.009910 4.631813 5.934505 5.357025 7.592734 38 H 3.677854 5.671087 5.127697 5.625696 3.140269 39 H 4.690546 7.285391 3.373300 7.430182 4.282244 40 H 5.054989 8.514648 2.162605 9.986746 6.334498 41 H 5.782357 9.439493 2.145315 9.847223 5.545332 42 H 1.081147 6.946171 5.174680 8.203183 3.150065 43 H 7.614383 1.080648 9.825729 2.948594 8.470740 44 H 3.136116 8.482235 6.225957 8.497071 1.081453 45 H 9.018063 2.731481 11.353511 2.165208 9.442308 46 H 7.363055 4.040937 8.865466 2.147024 7.022423 47 H 10.750391 5.071089 13.205356 3.408784 10.794340 48 H 9.426658 5.900323 11.158137 3.409753 8.773951 26 27 28 29 30 26 C 0.000000 27 C 2.414802 0.000000 28 C 1.385028 2.789113 0.000000 29 C 2.789935 1.385898 2.427502 0.000000 30 C 2.412559 2.411940 1.403139 1.402024 0.000000 31 C 3.718333 3.718808 2.452882 2.453075 1.428763 32 H 6.808539 6.142379 8.076760 7.521627 8.394044 33 H 5.732976 4.963265 6.835290 6.201664 7.042390 34 H 7.083556 6.515021 8.303122 7.822311 8.634964 35 H 6.236235 4.689680 7.177302 5.876620 7.028112 36 H 7.691013 6.367284 8.750998 7.608075 8.719968 37 H 6.515392 5.551258 7.613687 6.802982 7.744166 38 H 6.950212 5.281319 7.805516 6.357652 7.552082 39 H 8.817545 7.034128 9.704990 8.110626 9.395333 40 H 11.154064 10.247751 12.391898 11.579414 12.592491 41 H 11.227194 9.502504 12.162556 10.583233 11.874515 42 H 9.182076 8.521983 10.297441 9.711553 10.543656 43 H 2.920763 4.322275 4.256637 5.322806 5.300328 44 H 9.617847 8.148032 10.326950 8.967601 10.032664 45 H 1.084925 3.404772 2.130530 3.874757 3.388987 46 H 3.393468 1.084134 3.873175 2.147389 3.398216 47 H 2.146908 3.873850 1.084747 3.410133 2.159486 48 H 3.874799 2.148368 3.410288 1.084871 2.158360 31 32 33 34 35 31 C 0.000000 32 H 9.794422 0.000000 33 H 8.359894 3.253760 0.000000 34 H 9.996104 2.607321 1.779187 0.000000 35 H 8.270082 3.059474 4.261147 4.746781 0.000000 36 H 9.999553 2.497608 4.715694 4.528487 1.776178 37 H 9.053616 2.475171 4.853347 4.877927 1.774223 38 H 8.719428 4.034362 2.598239 3.460329 3.488484 39 H 10.544516 4.315334 4.530046 4.581628 3.542283 40 H 13.950392 4.493857 6.149703 4.650892 6.442686 41 H 13.019796 5.802355 6.602870 6.117472 5.555908 42 H 11.814314 4.914953 3.582211 2.547705 6.844027 43 H 6.634776 5.145103 4.667037 5.395562 5.924717 44 H 11.009623 6.969493 4.765507 5.189736 7.119748 45 H 4.581442 6.840493 5.924280 7.095388 6.703723 46 H 4.597525 5.575836 4.488014 6.016091 3.828254 47 H 2.675532 8.954121 7.717399 9.138228 8.198060 48 H 2.675987 8.050995 6.699994 8.351003 6.090986 36 37 38 39 40 36 H 0.000000 37 H 1.772351 0.000000 38 H 3.988546 4.819984 0.000000 39 H 3.164989 4.707028 2.416248 0.000000 40 H 4.938321 6.138529 6.058065 4.950963 0.000000 41 H 4.518325 6.285729 4.772802 2.499234 4.300223 42 H 6.421124 7.187474 4.508930 5.359232 4.696924 43 H 6.815531 5.592054 6.666205 8.346356 9.354301 44 H 7.266158 8.338439 3.664507 4.667501 7.153043 45 H 8.003124 6.731453 7.469664 9.320348 11.190063 46 H 5.534697 4.935393 4.381234 6.019542 9.494067 47 H 9.737552 8.529302 8.831954 10.761095 13.293193 48 H 7.852715 7.213380 6.451048 8.087720 11.922887 41 42 43 44 45 41 H 0.000000 42 H 6.244296 0.000000 43 H 10.484877 7.609934 0.000000 44 H 5.814121 4.167138 9.290779 0.000000 45 H 11.664136 9.216727 2.258198 10.085480 0.000000 46 H 8.485508 7.979061 4.793763 7.408437 4.297682 47 H 13.212695 11.104493 4.705220 11.249473 2.452935 48 H 10.528525 10.123534 6.344671 8.943794 4.959595 46 47 48 46 H 0.000000 47 H 4.957919 0.000000 48 H 2.480151 4.305960 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738937 0.0624742 0.0595214 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9599360250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000014 -0.000112 0.000040 Rot= 1.000000 -0.000062 -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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3050 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2418 768. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774312 A.U. after 7 cycles NFock= 7 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 -0.000023727 0.000003432 -0.000047923 2 9 -0.000001648 0.000004645 -0.000007455 3 9 -0.000003409 0.000000970 0.000004387 4 8 0.000028905 -0.000003490 -0.000010906 5 7 0.000010512 0.000006422 0.000049298 6 7 0.000023080 0.000006986 0.000006786 7 7 0.000006839 0.000011487 -0.000015013 8 7 0.000034128 -0.000020411 -0.000010142 9 7 -0.000018297 0.000001582 0.000005545 10 6 -0.000011435 -0.000022196 0.000029939 11 6 -0.000002942 0.000005632 -0.000013428 12 6 -0.000007039 0.000003769 -0.000012874 13 6 -0.000007073 0.000011691 -0.000059867 14 6 0.000000734 -0.000012957 -0.000018361 15 6 -0.000000500 -0.000012750 0.000054684 16 6 -0.000020516 -0.000016368 0.000041285 17 6 0.000013695 0.000005928 0.000019081 18 6 -0.000036755 -0.000005260 -0.000018019 19 6 0.000017420 0.000002984 0.000011656 20 6 -0.000028727 -0.000007805 0.000010974 21 6 -0.000018086 -0.000023198 -0.000007653 22 6 0.000027258 -0.000001301 0.000017080 23 6 0.000015618 0.000011242 -0.000029753 24 6 0.000018115 -0.000001195 0.000001587 25 6 -0.000030511 0.000020684 0.000014513 26 6 0.000014168 0.000007142 -0.000009882 27 6 -0.000005729 0.000004057 -0.000021149 28 6 -0.000025960 -0.000010046 0.000011905 29 6 0.000002779 -0.000003962 0.000021372 30 6 0.000001302 0.000009992 -0.000018625 31 6 0.000020557 -0.000001406 -0.000007071 32 1 0.000010355 -0.000004137 0.000001213 33 1 0.000001727 -0.000003767 -0.000003641 34 1 -0.000002833 -0.000001098 0.000004694 35 1 -0.000002130 0.000005398 0.000003200 36 1 -0.000000190 0.000004465 -0.000001908 37 1 -0.000003838 0.000001430 -0.000003493 38 1 -0.000007941 0.000012866 -0.000001423 39 1 0.000004588 0.000001510 0.000004346 40 1 -0.000002130 -0.000002806 -0.000001078 41 1 -0.000001602 0.000003891 0.000000570 42 1 0.000000025 0.000007953 0.000010976 43 1 0.000005234 -0.000005063 -0.000006131 44 1 0.000002038 0.000001581 0.000003269 45 1 -0.000000742 -0.000003372 0.000003094 46 1 0.000001326 0.000001079 0.000001573 47 1 0.000005177 -0.000000749 -0.000000602 48 1 -0.000001819 0.000004520 -0.000006633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059867 RMS 0.000015465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038505 RMS 0.000007213 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.62D-08 DEPred=-4.89D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.24D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00057 0.00280 0.00349 0.00417 0.00743 Eigenvalues --- 0.00772 0.00979 0.01288 0.01496 0.01567 Eigenvalues --- 0.01763 0.01792 0.01962 0.02001 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02158 0.02168 Eigenvalues --- 0.02172 0.02175 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02415 0.02500 0.02521 0.02920 0.03475 Eigenvalues --- 0.03856 0.04839 0.04955 0.05386 0.05603 Eigenvalues --- 0.05677 0.05741 0.05794 0.05850 0.06390 Eigenvalues --- 0.06860 0.07996 0.08564 0.09355 0.12882 Eigenvalues --- 0.14679 0.15953 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16034 0.16099 0.16135 0.16663 0.17034 Eigenvalues --- 0.17716 0.18916 0.19363 0.21999 0.22313 Eigenvalues --- 0.22654 0.23180 0.23619 0.23802 0.24033 Eigenvalues --- 0.24321 0.24715 0.24867 0.25000 0.25038 Eigenvalues --- 0.25122 0.25371 0.25619 0.25832 0.26514 Eigenvalues --- 0.26715 0.27752 0.28618 0.29318 0.31216 Eigenvalues --- 0.31743 0.32930 0.33405 0.33888 0.34440 Eigenvalues --- 0.34479 0.34517 0.34633 0.34807 0.35078 Eigenvalues --- 0.35386 0.35400 0.35442 0.35484 0.35506 Eigenvalues --- 0.35540 0.35610 0.35865 0.35956 0.36244 Eigenvalues --- 0.36439 0.40683 0.41252 0.41585 0.42343 Eigenvalues --- 0.42836 0.43020 0.44884 0.45410 0.46278 Eigenvalues --- 0.46606 0.46711 0.47414 0.47517 0.47525 Eigenvalues --- 0.48140 0.48370 0.49244 0.51552 0.52389 Eigenvalues --- 0.52992 0.55322 0.56333 0.58963 0.61480 Eigenvalues --- 0.63121 0.66176 1.26315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.12929133D-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: 2.05561 -0.69484 -0.36076 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00215121 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000350 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 3.30795 -0.00004 0.00001 -0.00010 -0.00009 3.30786 R2 3.23590 0.00002 -0.00004 0.00004 0.00000 3.23590 R3 2.55585 -0.00001 0.00001 -0.00002 -0.00001 2.55584 R4 2.53362 0.00000 0.00004 0.00000 0.00004 2.53366 R5 2.65604 0.00002 -0.00001 0.00003 0.00003 2.65607 R6 1.84682 0.00001 -0.00000 0.00001 0.00001 1.84683 R7 2.55359 0.00003 0.00001 0.00003 0.00004 2.55363 R8 2.73948 0.00000 0.00002 0.00000 0.00002 2.73950 R9 2.53652 -0.00001 -0.00003 -0.00000 -0.00003 2.53649 R10 2.45417 0.00001 -0.00003 0.00002 -0.00000 2.45416 R11 2.60297 -0.00002 0.00002 -0.00003 -0.00001 2.60297 R12 2.50149 0.00001 -0.00001 0.00001 0.00000 2.50149 R13 2.50225 -0.00001 0.00002 -0.00001 0.00001 2.50226 R14 2.55771 -0.00002 0.00000 -0.00003 -0.00003 2.55768 R15 2.19834 -0.00002 -0.00001 -0.00000 -0.00001 2.19832 R16 2.95208 0.00000 -0.00005 -0.00000 -0.00005 2.95203 R17 2.92383 0.00001 -0.00003 0.00002 -0.00001 2.92382 R18 2.90091 0.00001 -0.00001 0.00003 0.00002 2.90092 R19 2.89346 0.00001 0.00000 0.00002 0.00002 2.89347 R20 2.84548 0.00001 -0.00001 0.00002 0.00001 2.84550 R21 2.06781 -0.00000 0.00001 -0.00000 0.00001 2.06782 R22 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R23 2.05953 0.00000 0.00002 -0.00000 0.00001 2.05954 R24 2.63771 0.00003 -0.00002 0.00004 0.00002 2.63774 R25 2.64015 -0.00002 0.00000 -0.00003 -0.00003 2.64012 R26 2.06159 -0.00000 0.00000 -0.00001 -0.00001 2.06159 R27 2.06545 -0.00000 0.00001 -0.00000 0.00001 2.06546 R28 2.06573 -0.00000 0.00001 -0.00000 0.00000 2.06573 R29 2.61789 -0.00001 0.00004 -0.00002 0.00001 2.61790 R30 2.62993 0.00002 -0.00001 0.00003 0.00002 2.62995 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59592 0.00001 0.00001 0.00001 0.00002 2.59593 R33 2.77829 0.00001 -0.00001 0.00002 0.00002 2.77831 R34 2.62132 0.00001 -0.00004 0.00002 -0.00002 2.62130 R35 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61982 -0.00002 0.00001 -0.00003 -0.00002 2.61980 R37 2.04874 0.00000 -0.00001 -0.00000 -0.00001 2.04873 R38 2.04307 0.00000 0.00001 0.00000 0.00001 2.04308 R39 2.04213 -0.00000 -0.00001 -0.00000 -0.00001 2.04211 R40 2.65233 -0.00000 0.00001 -0.00000 0.00001 2.65234 R41 2.65143 0.00001 -0.00002 0.00000 -0.00001 2.65142 R42 2.04365 0.00000 0.00000 0.00000 0.00001 2.04366 R43 2.61732 -0.00002 -0.00000 -0.00001 -0.00002 2.61731 R44 2.05021 0.00001 0.00001 0.00000 0.00002 2.05023 R45 2.61897 -0.00000 0.00001 0.00000 0.00001 2.61898 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.65155 0.00001 -0.00002 0.00001 -0.00001 2.65154 R48 2.04987 0.00000 0.00000 0.00000 0.00001 2.04988 R49 2.64944 -0.00001 -0.00001 -0.00001 -0.00002 2.64942 R50 2.05011 0.00001 -0.00000 0.00001 0.00000 2.05011 R51 2.69997 0.00000 0.00002 -0.00000 0.00002 2.69999 A1 1.56285 0.00001 -0.00001 0.00003 0.00002 1.56287 A2 1.87028 -0.00000 0.00012 -0.00008 0.00004 1.87032 A3 2.09771 0.00001 -0.00007 0.00002 -0.00005 2.09766 A4 1.91009 -0.00001 -0.00000 0.00001 0.00001 1.91010 A5 2.27501 -0.00000 0.00007 -0.00003 0.00004 2.27504 A6 1.95718 0.00000 0.00003 -0.00000 0.00002 1.95720 A7 1.79342 -0.00000 0.00001 -0.00001 0.00001 1.79343 A8 1.79153 0.00002 0.00001 0.00004 0.00005 1.79158 A9 1.87353 -0.00001 0.00004 -0.00005 -0.00001 1.87352 A10 1.90508 -0.00000 0.00005 -0.00005 -0.00001 1.90507 A11 1.93170 0.00001 -0.00004 0.00002 -0.00002 1.93168 A12 1.91896 0.00001 0.00001 0.00003 0.00004 1.91900 A13 1.90800 0.00000 0.00002 0.00002 0.00004 1.90804 A14 1.92589 -0.00001 -0.00007 0.00003 -0.00004 1.92584 A15 1.94208 -0.00001 -0.00002 -0.00000 -0.00003 1.94205 A16 1.97207 0.00000 0.00006 -0.00001 0.00006 1.97213 A17 1.85464 0.00001 0.00005 0.00001 0.00006 1.85469 A18 1.91971 0.00001 0.00003 0.00002 0.00005 1.91976 A19 1.89959 0.00000 -0.00005 0.00000 -0.00005 1.89954 A20 1.87206 -0.00001 -0.00007 -0.00002 -0.00009 1.87197 A21 1.94725 0.00002 -0.00000 0.00005 0.00004 1.94729 A22 1.89221 -0.00000 -0.00006 0.00003 -0.00003 1.89217 A23 1.87715 -0.00001 0.00005 -0.00004 0.00001 1.87715 A24 1.89559 -0.00001 0.00005 -0.00003 0.00002 1.89561 A25 1.94496 -0.00000 -0.00003 -0.00001 -0.00004 1.94492 A26 1.90571 0.00000 -0.00000 0.00000 -0.00000 1.90570 A27 2.14866 -0.00002 0.00001 -0.00004 -0.00004 2.14863 A28 2.10562 0.00001 -0.00001 0.00003 0.00001 2.10564 A29 2.02889 0.00001 0.00000 0.00002 0.00002 2.02891 A30 1.92549 -0.00001 0.00001 -0.00003 -0.00002 1.92547 A31 1.93102 -0.00000 0.00001 -0.00002 -0.00001 1.93101 A32 1.91989 0.00000 0.00003 0.00000 0.00003 1.91992 A33 1.89957 0.00000 -0.00002 0.00001 -0.00001 1.89956 A34 1.89631 0.00000 -0.00002 0.00003 0.00001 1.89632 A35 1.89079 0.00000 -0.00001 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-0.00000 -0.00006 -0.00001 -0.00007 -3.14003 D115 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 -0.00032 -0.00000 -0.00004 -0.00000 -0.00004 -0.00036 D117 -0.00068 0.00000 0.00003 0.00001 0.00004 -0.00064 D118 -3.14108 -0.00000 -0.00004 -0.00001 -0.00005 -3.14113 D119 3.13778 0.00000 0.00018 0.00001 0.00020 3.13797 D120 -0.00263 0.00000 0.00011 -0.00000 0.00011 -0.00252 D121 0.00150 -0.00000 -0.00008 -0.00001 -0.00009 0.00141 D122 -3.14129 -0.00000 -0.00001 0.00001 -0.00000 -3.14129 D123 -3.14127 -0.00000 -0.00004 -0.00001 -0.00005 -3.14132 D124 -0.00087 0.00000 0.00003 0.00001 0.00004 -0.00083 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.013984 0.000006 NO RMS Displacement 0.002151 0.000004 NO Predicted change in Energy=-5.527629D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750148 -1.715913 2.571208 2 9 0 -3.569403 -1.123991 1.740770 3 9 0 -7.011517 -1.114894 -1.428515 4 8 0 -0.871733 0.273962 -1.264572 5 7 0 -2.121694 2.042923 0.713087 6 7 0 1.547637 -1.021206 0.237203 7 7 0 -1.812487 2.737079 -0.404329 8 7 0 -3.472179 3.766845 0.721585 9 7 0 8.647198 0.959765 -1.666139 10 6 0 -1.559383 -0.215341 -0.140632 11 6 0 -0.888433 -1.566816 0.263895 12 6 0 -1.431970 0.804348 1.016041 13 6 0 -3.037356 -0.461855 -0.474351 14 6 0 -0.806890 -2.525033 -0.927584 15 6 0 0.476361 -1.386559 0.873969 16 6 0 -3.968993 -0.899973 0.468223 17 6 0 -3.518405 -0.258059 -1.770082 18 6 0 2.650091 -0.971907 1.061509 19 6 0 -5.304922 -1.126528 0.179921 20 6 0 -4.850678 -0.471903 -2.110933 21 6 0 -3.112266 2.668661 1.367958 22 6 0 2.403032 -1.317364 2.367916 23 6 0 -5.723189 -0.903051 -1.123632 24 6 0 3.945161 -0.565900 0.496278 25 6 0 -2.652664 3.758836 -0.355543 26 6 0 5.124026 -0.588540 1.257681 27 6 0 4.013411 -0.142317 -0.839582 28 6 0 6.333361 -0.197152 0.707589 29 6 0 5.217842 0.250791 -1.401316 30 6 0 6.387682 0.226468 -0.628968 31 6 0 7.633048 0.630602 -1.200923 32 1 0 -1.530742 -2.010441 1.030709 33 1 0 -0.373012 1.027444 1.169312 34 1 0 -1.852900 0.411588 1.941438 35 1 0 -0.152015 -2.116233 -1.698416 36 1 0 -1.798031 -2.690128 -1.357730 37 1 0 -0.407063 -3.489868 -0.604815 38 1 0 -1.064383 1.230065 -1.326815 39 1 0 -2.813486 0.070764 -2.525232 40 1 0 -5.990534 -1.464924 0.947535 41 1 0 -5.210674 -0.310309 -3.120713 42 1 0 -3.527216 2.299138 2.295406 43 1 0 3.086213 -1.355522 3.204331 44 1 0 -2.665054 4.520187 -1.123486 45 1 0 5.104288 -0.920052 2.290536 46 1 0 3.103825 -0.125259 -1.429249 47 1 0 7.238440 -0.219575 1.305092 48 1 0 5.259102 0.577961 -2.434858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438302 0.000000 3 F 8.752283 4.678953 0.000000 4 O 4.615550 4.273614 6.297043 0.000000 5 N 5.082218 3.630611 6.202309 2.933046 0.000000 6 N 2.562457 5.334358 8.720236 3.128281 4.804096 7 N 5.937175 4.753532 6.551074 2.773442 1.351325 8 N 7.163085 4.996846 6.401657 4.786164 2.189929 9 N 9.352954 12.852798 15.797343 9.552048 11.081651 10 C 3.865194 2.899224 5.673941 1.405532 2.478868 11 C 2.833880 3.092709 6.368724 2.392687 3.840953 12 C 3.678573 2.968559 6.386759 2.407565 1.449679 13 C 5.019290 2.372395 4.138943 2.419875 2.919308 14 C 3.914152 4.088338 6.382540 2.819954 5.028591 15 C 1.750443 4.145901 7.838595 3.024574 4.305476 16 C 5.230544 1.352490 3.591763 3.738144 3.483261 17 C 6.260406 3.616423 3.612848 2.746536 3.662164 18 C 2.538211 6.258325 9.978343 4.400691 5.655133 19 C 6.536781 2.334156 2.345137 4.868377 4.523564 20 C 7.405354 4.111265 2.355495 4.135776 4.663346 21 C 5.965781 3.838252 6.110623 4.205328 1.342250 22 C 1.712365 6.008384 10.153207 5.143089 5.873937 23 C 7.497778 3.590599 1.340754 4.994181 5.002305 24 C 3.979444 7.637336 11.137999 5.196964 6.607548 25 C 7.079398 5.392303 6.626017 4.017760 2.090037 26 C 4.703948 8.723290 12.440422 6.561615 7.727978 27 C 4.975800 8.069757 11.083402 4.921234 6.695190 28 C 6.078814 9.999561 13.545884 7.484968 8.746766 29 C 6.293580 9.432836 12.305407 6.091154 7.845459 30 C 6.767256 10.323901 13.489887 7.287342 8.803982 31 C 8.192034 11.714396 14.749977 8.512493 10.040571 32 H 2.768094 2.333692 6.073605 3.304709 4.108511 33 H 3.279148 3.895146 7.443660 2.596199 2.072976 34 H 3.420340 2.311851 6.348076 3.355611 2.059697 35 H 4.382219 4.948847 6.937456 2.533624 5.195533 36 H 4.783186 3.897595 5.446725 3.106853 5.176370 37 H 3.817484 4.593423 7.066668 3.849365 5.940421 38 H 5.212091 4.607253 6.393558 0.977303 2.437180 39 H 6.470348 4.494177 4.498004 2.323996 3.854179 40 H 6.938019 2.570473 2.609702 5.841170 5.227608 41 H 8.360927 5.195177 2.598832 4.755317 5.456878 42 H 5.873035 3.468027 6.137064 4.881226 2.131870 43 H 2.447024 6.818567 11.112395 6.188025 6.699106 44 H 8.012696 6.393634 7.123126 4.611543 3.131306 45 H 4.435167 8.693489 12.675253 7.055302 7.967583 46 H 4.906489 7.455097 10.163638 3.998945 6.049518 47 H 6.777906 10.854366 14.537382 8.521834 9.647874 48 H 7.117107 9.913375 12.427653 6.248929 8.156704 6 7 8 9 10 6 N 0.000000 7 N 5.081998 0.000000 8 N 6.954036 2.254479 0.000000 9 N 7.612537 10.684382 12.667289 0.000000 10 C 3.231988 2.974959 4.501112 10.386642 0.000000 11 C 2.496566 4.452405 5.944170 10.051711 1.562146 12 C 3.580125 2.428517 3.609092 10.431102 1.547221 13 C 4.673472 3.426133 4.416020 11.830898 1.535103 14 C 3.026883 5.382828 7.029313 10.102923 2.553471 15 C 1.298686 4.886436 6.493979 8.872427 2.558402 16 C 5.522796 4.317408 4.700021 12.929903 2.577915 17 C 5.502396 3.707599 4.733961 12.226847 2.548470 18 C 1.377430 5.984969 7.749420 6.865619 4.442657 19 C 6.853608 5.240793 5.253327 14.227516 3.868085 20 C 6.837684 4.737159 5.281136 13.580875 3.844546 21 C 6.050489 2.198888 1.324139 12.264218 3.606211 22 C 2.315026 6.472592 7.942146 7.774865 4.817468 23 C 7.398023 5.390875 5.502707 14.500773 4.333188 24 C 2.454088 6.698602 8.593042 5.395632 5.552346 25 C 6.390828 1.323732 1.353467 11.714920 4.127412 26 C 3.744213 7.870021 9.651503 4.833085 6.838312 27 C 2.830540 6.513175 8.587948 4.834228 5.616930 28 C 4.878881 8.729313 10.576487 3.510966 7.938212 29 C 4.215818 7.523372 9.611753 3.511874 6.909223 30 C 5.072768 8.578834 10.562912 2.592077 7.974302 31 C 6.467527 9.710300 11.698637 1.163303 9.291965 32 H 3.329363 4.967661 6.102603 10.940090 2.143652 33 H 2.958832 2.733365 4.160482 9.455609 2.160543 34 H 4.064599 3.303357 3.920186 11.116077 2.194131 35 H 2.799022 5.290224 7.175688 9.321425 2.832096 36 H 4.064801 5.510332 6.987046 11.068859 2.768185 37 H 3.259469 6.386727 7.988376 10.144224 3.502261 38 H 3.786426 1.918784 4.053230 9.721266 1.934232 39 H 5.276632 3.550981 4.963538 11.527169 2.709419 40 H 7.584556 6.077866 5.810729 15.065644 4.730822 41 H 7.579957 5.311591 5.865901 13.991765 4.714004 42 H 6.404297 3.228104 2.152697 12.872611 4.016124 43 H 3.358993 7.332740 8.684191 7.746391 5.836982 44 H 7.092621 2.103219 2.150177 11.871736 4.961223 45 H 4.108062 8.275184 9.898707 5.633933 7.128232 46 H 2.449798 5.780447 7.938413 5.653527 4.838818 47 H 5.845360 9.673841 11.443312 3.493373 8.915818 48 H 4.844813 7.667607 9.816689 3.495125 7.237715 11 12 13 14 15 11 C 0.000000 12 C 2.546286 0.000000 13 C 2.526621 2.530178 0.000000 14 C 1.531160 3.905532 3.071986 0.000000 15 C 1.505772 2.908949 3.875468 2.487660 0.000000 16 C 3.158524 3.105044 1.395830 3.819423 4.490275 17 C 3.573045 3.639285 1.397089 3.633357 4.921654 18 C 3.675766 4.452008 5.913211 4.280117 2.220857 19 C 4.439176 4.407622 2.451881 4.838871 5.828599 20 C 4.747423 4.805658 2.442671 4.686991 6.174430 21 C 4.909547 2.534344 3.633159 6.128517 5.437562 22 C 3.914444 4.586553 6.197434 4.756299 2.439000 23 C 5.073527 5.089987 2.798199 5.180662 6.531356 24 C 4.941606 5.573265 7.050425 5.333627 3.584509 25 C 5.644358 3.478554 4.239851 6.574277 6.146347 26 C 6.172058 6.706684 8.344108 6.610685 4.731264 27 C 5.222542 5.830240 7.067448 5.377768 4.122514 28 C 7.363909 7.835720 9.448671 7.686091 5.978864 29 C 6.585075 7.097185 8.337590 6.650339 5.508128 30 C 7.546848 8.011676 9.451403 7.708553 6.309072 31 C 8.921322 9.333792 10.750762 9.014727 7.719603 32 H 1.094243 2.816559 2.633098 2.150274 2.107667 33 H 2.795644 1.093004 3.466752 4.147929 2.576058 34 H 2.767386 1.089863 2.828759 4.236646 3.130220 35 H 2.166757 4.187643 3.544078 1.090945 2.746716 36 H 2.172295 4.240301 2.698422 1.092997 3.442766 37 H 2.164372 4.702967 4.013019 1.093137 2.718667 38 H 3.222399 2.409426 2.735308 3.785029 3.750209 39 H 3.763871 3.871350 2.130708 3.649256 4.949895 40 H 5.148707 5.092622 3.427707 5.613383 6.467789 41 H 5.631709 5.712600 3.427756 5.395196 7.032651 42 H 5.102530 2.874235 3.941396 6.407844 5.624364 43 H 4.948599 5.465129 7.199267 5.796269 3.498982 44 H 6.490979 4.461562 5.037929 7.288777 6.981974 45 H 6.359110 6.878994 8.610511 6.919124 4.862303 46 H 4.569787 5.236130 6.224085 4.615656 3.714736 47 H 8.303326 8.735444 10.431543 8.661831 6.875567 48 H 7.048086 7.531959 8.588132 6.978302 6.138589 16 17 18 19 20 16 C 0.000000 17 C 2.371728 0.000000 18 C 6.646008 6.824795 0.000000 19 C 1.385335 2.783594 8.005207 0.000000 20 C 2.759105 1.391712 8.159407 2.425466 0.000000 21 C 3.778710 4.310213 6.822932 4.541215 4.998790 22 C 6.662263 7.301271 1.373709 8.014755 8.566866 23 C 2.368801 2.386417 8.653981 1.387133 1.386336 24 C 7.921252 7.806150 1.470217 9.272456 9.174594 25 C 4.910784 4.345788 7.246184 5.584619 5.080532 26 C 9.132537 9.163415 2.511137 10.498284 10.528812 27 C 8.124234 7.589959 2.482139 9.425466 8.960862 28 C 10.329073 10.158732 3.780474 11.687250 11.536996 29 C 9.445494 8.758819 3.762159 10.729673 10.119334 30 C 10.475371 9.983359 4.273570 11.798385 11.357142 31 C 11.821001 11.201274 5.702324 13.129558 12.565311 32 H 2.737626 3.855654 4.308000 3.968574 4.822757 33 H 4.139752 4.492889 3.626041 5.471950 5.749569 34 H 2.892819 4.122828 4.792208 4.169557 5.117514 35 H 4.554441 3.845845 4.096153 5.573160 4.995140 36 H 3.354376 3.007437 5.347035 4.136122 3.847920 37 H 4.532805 4.634963 4.296853 5.494562 5.578730 38 H 4.024423 2.904001 4.934581 5.079956 4.224638 39 H 3.352358 1.084107 6.618349 3.867637 2.148554 40 H 2.153030 3.866962 8.655429 1.083424 3.411685 41 H 3.843169 2.165805 8.928624 3.401365 1.084143 42 H 3.710535 4.802866 7.097983 4.401216 5.370851 43 H 7.580880 8.340875 2.220146 8.922480 9.593074 44 H 5.797579 4.896727 7.949092 6.368137 5.538318 45 H 9.254493 9.553935 2.745228 10.623040 10.893811 46 H 7.363786 6.632325 2.669563 8.619687 7.991181 47 H 11.259211 11.187845 4.655995 12.626342 12.565018 48 H 9.786209 8.842255 4.629645 11.015487 10.169306 21 22 23 24 25 21 C 0.000000 22 C 6.877995 0.000000 23 C 5.077604 8.854266 0.000000 24 C 7.812137 2.538876 9.808913 0.000000 25 C 2.090495 7.664535 5.634826 7.934749 0.000000 26 C 8.857653 3.027807 11.109979 1.403556 9.054230 27 C 7.971832 3.776520 9.770403 1.403070 7.738853 28 C 9.892868 4.411241 12.215238 2.425721 9.875664 29 C 9.105255 4.958767 11.005208 2.426430 8.680143 30 C 10.010046 5.219403 12.173483 2.803557 9.709801 31 C 11.234527 6.624519 13.444222 4.232330 10.784080 32 H 4.950651 4.212251 4.841911 5.688395 6.038622 33 H 3.199463 3.826382 6.132601 4.651703 3.870723 34 H 2.647501 4.613471 5.109018 6.054873 4.137609 35 H 6.407882 4.868420 5.730634 4.899701 6.524798 36 H 6.154121 5.780471 4.319180 6.397964 6.582090 37 H 7.009810 4.631796 5.934812 5.357598 7.592665 38 H 3.677660 5.671278 5.127956 5.625362 3.140173 39 H 4.689911 7.285730 3.373303 7.430624 4.281972 40 H 5.054475 8.514177 2.162616 9.986487 6.334592 41 H 5.781501 9.439689 2.145309 9.847704 5.545044 42 H 1.081152 6.946379 5.173599 8.202544 3.150093 43 H 7.614950 1.080641 9.825557 2.948702 8.471368 44 H 3.136150 8.482475 6.226050 8.496285 1.081456 45 H 9.013421 2.731415 11.353021 2.165262 9.437374 46 H 7.366827 4.041125 8.866484 2.147014 7.026821 47 H 10.746300 5.071086 13.204910 3.408783 10.789782 48 H 9.429328 5.900511 11.159006 3.409753 8.777104 26 27 28 29 30 26 C 0.000000 27 C 2.414766 0.000000 28 C 1.385019 2.789070 0.000000 29 C 2.789900 1.385904 2.427450 0.000000 30 C 2.412573 2.411954 1.403135 1.402012 0.000000 31 C 3.718365 3.718836 2.452913 2.453087 1.428774 32 H 6.808763 6.142110 8.076914 7.521389 8.394029 33 H 5.730326 4.964343 6.832880 6.202335 7.041473 34 H 7.081333 6.515711 8.301073 7.822739 8.634144 35 H 6.237705 4.688787 7.178568 5.875920 7.028485 36 H 7.692328 6.366528 8.752143 7.607454 8.720293 37 H 6.517633 5.549938 7.615622 6.801947 7.744694 38 H 6.948622 5.282502 7.803996 6.358528 7.551653 39 H 8.817551 7.035151 9.705035 8.111585 9.395826 40 H 11.153371 10.248025 12.391255 11.579658 12.592315 41 H 11.227367 9.503448 12.162789 10.584191 11.875133 42 H 9.179300 8.523492 10.294834 9.712750 10.542918 43 H 2.920683 4.322592 4.256702 5.323163 5.300620 44 H 9.614510 8.149935 10.323642 8.969112 10.031579 45 H 1.084932 3.404780 2.130476 3.874730 3.388969 46 H 3.393440 1.084133 3.873131 2.147384 3.398216 47 H 2.146888 3.873810 1.084749 3.410089 2.159475 48 H 3.874766 2.148359 3.410250 1.084874 2.158351 31 32 33 34 35 31 C 0.000000 32 H 9.794404 0.000000 33 H 8.358976 3.253967 0.000000 34 H 9.995279 2.607573 1.779193 0.000000 35 H 8.270418 3.059445 4.260917 4.746728 0.000000 36 H 9.999854 2.497611 4.715609 4.528594 1.776172 37 H 9.054115 2.475137 4.853329 4.878034 1.774228 38 H 8.718974 4.034388 2.598018 3.460223 3.488297 39 H 10.545012 4.315271 4.529990 4.581488 3.542599 40 H 13.950236 4.493801 6.149606 4.650716 6.443102 41 H 13.020449 5.802297 6.602793 6.117284 5.556467 42 H 11.813544 4.915062 3.582499 2.547837 6.843836 43 H 6.635108 5.144884 4.667555 5.395592 5.924672 44 H 11.008440 6.969671 4.765462 5.189792 7.119549 45 H 4.581424 6.841033 5.920363 7.092079 6.706065 46 H 4.597533 5.575350 4.491062 6.018211 3.825824 47 H 2.675562 8.954387 7.714123 9.135412 8.199829 48 H 2.676002 8.050587 6.701699 8.352258 6.089434 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.988371 4.819867 0.000000 39 H 3.164923 4.707120 2.416515 0.000000 40 H 4.938872 6.138839 6.058267 4.950969 0.000000 41 H 4.518604 6.286018 4.773107 2.499265 4.300229 42 H 6.420923 7.187436 4.508763 5.358508 4.696047 43 H 6.815381 5.591781 6.666633 8.346774 9.353740 44 H 7.266033 8.338377 3.664477 4.667364 7.153287 45 H 8.005312 6.735131 7.467311 9.320111 11.189085 46 H 5.532799 4.932203 4.384217 6.021144 9.494798 47 H 9.739202 8.532073 8.829794 10.760896 13.292272 48 H 7.851351 7.211221 6.452864 8.089010 11.923434 41 42 43 44 45 41 H 0.000000 42 H 6.243203 0.000000 43 H 10.485085 7.610528 0.000000 44 H 5.814017 4.167158 9.291449 0.000000 45 H 11.664126 9.212278 2.257716 10.080397 0.000000 46 H 8.486825 7.982573 4.794156 7.413071 4.297714 47 H 13.212737 11.100630 4.705154 11.244666 2.452830 48 H 10.529749 10.126067 6.345097 8.947239 4.959572 46 47 48 46 H 0.000000 47 H 4.957878 0.000000 48 H 2.480117 4.305934 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739028 0.0624771 0.0595224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9696594317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000013 -0.000110 0.000064 Rot= 1.000000 -0.000087 -0.000009 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2531 2096. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1346 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774318 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 -0.000015871 -0.000000730 -0.000027931 2 9 0.000000086 0.000001598 -0.000006785 3 9 0.000010958 0.000001937 0.000007087 4 8 0.000027977 0.000000819 -0.000006607 5 7 0.000023096 -0.000010611 0.000020482 6 7 0.000020703 0.000001456 -0.000006859 7 7 0.000009345 -0.000000745 -0.000010611 8 7 0.000009129 -0.000013997 -0.000002828 9 7 -0.000003660 0.000005286 -0.000002366 10 6 -0.000013613 -0.000002692 0.000015638 11 6 -0.000003273 -0.000009553 -0.000007821 12 6 -0.000007588 0.000007136 0.000004506 13 6 -0.000001669 0.000007714 -0.000037629 14 6 0.000002242 -0.000011011 -0.000017873 15 6 -0.000004028 -0.000005378 0.000044442 16 6 -0.000027587 -0.000011526 0.000026968 17 6 0.000005691 0.000001685 0.000008955 18 6 -0.000033996 -0.000005743 -0.000012511 19 6 0.000032927 0.000001489 0.000023783 20 6 -0.000014714 -0.000003046 0.000009521 21 6 -0.000017976 0.000000396 -0.000003677 22 6 0.000021636 0.000000842 0.000010150 23 6 -0.000011265 0.000008719 -0.000035888 24 6 0.000016288 0.000001546 0.000005728 25 6 -0.000021334 0.000012826 0.000026590 26 6 0.000011979 0.000000734 0.000000525 27 6 -0.000001596 0.000008179 -0.000030225 28 6 -0.000010931 -0.000008949 0.000017528 29 6 -0.000004402 -0.000002235 0.000010640 30 6 0.000002592 0.000010323 -0.000021392 31 6 -0.000001967 -0.000007334 0.000007509 32 1 0.000006297 0.000001210 -0.000001628 33 1 0.000000957 -0.000005937 -0.000004057 34 1 -0.000000416 0.000002074 0.000001173 35 1 -0.000000365 0.000004669 0.000000448 36 1 0.000002589 0.000004934 -0.000000060 37 1 -0.000004570 0.000003792 -0.000001844 38 1 -0.000011398 0.000006227 -0.000002849 39 1 0.000003354 0.000002492 0.000003415 40 1 -0.000005471 -0.000002601 -0.000002585 41 1 -0.000002909 0.000003726 -0.000001197 42 1 0.000003062 0.000004964 0.000005894 43 1 0.000003890 -0.000005859 -0.000004700 44 1 0.000002737 -0.000001053 0.000004194 45 1 -0.000000881 -0.000001671 -0.000002079 46 1 0.000002775 0.000000825 0.000003192 47 1 0.000003206 -0.000001088 -0.000000978 48 1 -0.000002037 0.000004161 -0.000005386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044442 RMS 0.000012102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022457 RMS 0.000005577 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= -6.98D-08 DEPred=-5.53D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.59D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00269 0.00346 0.00420 0.00734 Eigenvalues --- 0.00751 0.00977 0.01293 0.01480 0.01502 Eigenvalues --- 0.01767 0.01791 0.01962 0.01999 0.02050 Eigenvalues --- 0.02062 0.02125 0.02132 0.02161 0.02169 Eigenvalues --- 0.02172 0.02175 0.02190 0.02202 0.02207 Eigenvalues --- 0.02229 0.02236 0.02261 0.02269 0.02280 Eigenvalues --- 0.02423 0.02474 0.02505 0.02902 0.03523 Eigenvalues --- 0.03865 0.04847 0.04943 0.05389 0.05602 Eigenvalues --- 0.05681 0.05741 0.05874 0.05901 0.06426 Eigenvalues --- 0.06802 0.08036 0.08652 0.09361 0.12898 Eigenvalues --- 0.14755 0.15856 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16058 0.16127 0.16162 0.16501 0.17055 Eigenvalues --- 0.17723 0.18916 0.19377 0.22001 0.22227 Eigenvalues --- 0.22623 0.22900 0.23526 0.23858 0.24020 Eigenvalues --- 0.24365 0.24710 0.24883 0.24985 0.25015 Eigenvalues --- 0.25126 0.25473 0.25685 0.25861 0.26631 Eigenvalues --- 0.26965 0.27759 0.28418 0.29296 0.30904 Eigenvalues --- 0.31859 0.32847 0.33510 0.33537 0.34441 Eigenvalues --- 0.34487 0.34503 0.34626 0.34794 0.35080 Eigenvalues --- 0.35395 0.35399 0.35441 0.35480 0.35514 Eigenvalues --- 0.35539 0.35610 0.35849 0.35930 0.36062 Eigenvalues --- 0.36666 0.40812 0.41524 0.41693 0.42360 Eigenvalues --- 0.42659 0.42958 0.44677 0.45330 0.46300 Eigenvalues --- 0.46536 0.46661 0.47384 0.47516 0.47550 Eigenvalues --- 0.48143 0.48406 0.49140 0.52010 0.52565 Eigenvalues --- 0.52880 0.54185 0.55799 0.57693 0.62012 Eigenvalues --- 0.63296 0.69322 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.95876800D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89674 -0.89674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00204374 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000321 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 3.30786 -0.00002 -0.00008 -0.00004 -0.00012 3.30774 R2 3.23590 0.00001 0.00000 0.00002 0.00002 3.23592 R3 2.55584 -0.00001 -0.00001 -0.00001 -0.00002 2.55581 R4 2.53366 -0.00001 0.00004 -0.00002 0.00002 2.53368 R5 2.65607 0.00002 0.00002 0.00003 0.00006 2.65613 R6 1.84683 0.00001 0.00001 0.00000 0.00001 1.84685 R7 2.55363 0.00001 0.00004 -0.00000 0.00003 2.55367 R8 2.73950 -0.00001 0.00002 -0.00002 -0.00000 2.73949 R9 2.53649 0.00001 -0.00003 0.00002 -0.00001 2.53647 R10 2.45416 0.00001 -0.00000 0.00002 0.00001 2.45417 R11 2.60297 -0.00002 -0.00001 -0.00002 -0.00003 2.60294 R12 2.50149 0.00001 0.00000 0.00001 0.00001 2.50150 R13 2.50226 -0.00001 0.00001 -0.00001 -0.00000 2.50225 R14 2.55768 -0.00002 -0.00002 -0.00001 -0.00004 2.55765 R15 2.19832 -0.00000 -0.00001 0.00000 -0.00001 2.19831 R16 2.95203 0.00001 -0.00005 0.00003 -0.00002 2.95201 R17 2.92382 0.00001 -0.00001 0.00001 -0.00000 2.92382 R18 2.90092 0.00001 0.00002 -0.00000 0.00001 2.90094 R19 2.89347 0.00001 0.00002 0.00001 0.00002 2.89350 R20 2.84550 0.00001 0.00001 0.00001 0.00002 2.84552 R21 2.06782 -0.00000 0.00001 -0.00000 0.00000 2.06782 R22 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R23 2.05954 -0.00000 0.00001 -0.00000 0.00001 2.05955 R24 2.63774 0.00002 0.00002 0.00002 0.00004 2.63778 R25 2.64012 -0.00001 -0.00003 -0.00001 -0.00004 2.64008 R26 2.06159 -0.00000 -0.00001 -0.00000 -0.00001 2.06158 R27 2.06546 -0.00000 0.00001 -0.00001 0.00000 2.06547 R28 2.06573 -0.00000 0.00000 -0.00001 -0.00000 2.06573 R29 2.61790 -0.00002 0.00001 -0.00003 -0.00002 2.61789 R30 2.62995 0.00001 0.00002 0.00001 0.00003 2.62998 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59593 0.00000 0.00001 0.00000 0.00002 2.59595 R33 2.77831 0.00001 0.00001 0.00002 0.00004 2.77834 R34 2.62130 0.00002 -0.00002 0.00003 0.00002 2.62132 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61980 -0.00001 -0.00002 -0.00001 -0.00003 2.61976 R37 2.04873 0.00000 -0.00001 0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00001 -0.00001 0.00000 2.04309 R39 2.04211 0.00000 -0.00001 0.00000 -0.00001 2.04210 R40 2.65234 0.00000 0.00001 0.00000 0.00001 2.65235 R41 2.65142 0.00002 -0.00001 0.00002 0.00001 2.65143 R42 2.04366 -0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61731 -0.00001 -0.00002 -0.00001 -0.00003 2.61728 R44 2.05023 -0.00000 0.00001 -0.00000 0.00001 2.05024 R45 2.61898 -0.00001 0.00001 -0.00001 -0.00000 2.61898 R46 2.04871 -0.00000 -0.00000 -0.00001 -0.00001 2.04871 R47 2.65154 0.00002 -0.00001 0.00002 0.00001 2.65156 R48 2.04988 0.00000 0.00000 0.00000 0.00001 2.04989 R49 2.64942 0.00000 -0.00002 0.00000 -0.00002 2.64940 R50 2.05011 0.00001 0.00000 0.00001 0.00001 2.05013 R51 2.69999 -0.00001 0.00002 -0.00002 0.00000 2.69999 A1 1.56287 0.00000 0.00002 0.00000 0.00002 1.56289 A2 1.87032 -0.00000 0.00003 -0.00002 0.00001 1.87033 A3 2.09766 0.00001 -0.00004 0.00003 -0.00002 2.09764 A4 1.91010 -0.00001 0.00001 -0.00000 0.00000 1.91010 A5 2.27504 -0.00000 0.00003 -0.00002 0.00001 2.27505 A6 1.95720 -0.00000 0.00002 -0.00001 0.00001 1.95721 A7 1.79343 -0.00001 0.00001 -0.00002 -0.00001 1.79341 A8 1.79158 0.00001 0.00004 -0.00002 0.00003 1.79161 A9 1.87352 -0.00000 -0.00001 0.00000 -0.00000 1.87351 A10 1.90507 0.00000 -0.00001 -0.00002 -0.00002 1.90505 A11 1.93168 0.00000 -0.00002 0.00002 0.00000 1.93169 A12 1.91900 0.00000 0.00003 0.00000 0.00004 1.91903 A13 1.90804 0.00000 0.00004 -0.00002 0.00002 1.90806 A14 1.92584 -0.00000 -0.00004 0.00001 -0.00002 1.92582 A15 1.94205 -0.00000 -0.00003 0.00001 -0.00001 1.94203 A16 1.97213 -0.00000 0.00005 -0.00001 0.00004 1.97217 A17 1.85469 0.00000 0.00005 -0.00002 0.00003 1.85472 A18 1.91976 0.00000 0.00004 -0.00000 0.00004 1.91980 A19 1.89954 0.00000 -0.00004 0.00003 -0.00002 1.89952 A20 1.87197 -0.00000 -0.00008 -0.00000 -0.00008 1.87189 A21 1.94729 0.00001 0.00004 -0.00003 0.00001 1.94730 A22 1.89217 0.00000 -0.00003 0.00004 0.00001 1.89218 A23 1.87715 -0.00001 0.00001 -0.00002 -0.00002 1.87714 A24 1.89561 -0.00001 0.00002 -0.00004 -0.00002 1.89559 A25 1.94492 0.00000 -0.00003 0.00004 0.00001 1.94493 A26 1.90570 0.00000 -0.00000 0.00001 0.00001 1.90572 A27 2.14863 -0.00001 -0.00003 -0.00004 -0.00007 2.14856 A28 2.10564 0.00001 0.00001 0.00002 0.00004 2.10567 A29 2.02891 0.00001 0.00002 0.00001 0.00003 2.02894 A30 1.92547 -0.00000 -0.00002 -0.00000 -0.00002 1.92545 A31 1.93101 -0.00000 -0.00001 -0.00001 -0.00002 1.93099 A32 1.91992 -0.00000 0.00003 -0.00002 0.00001 1.91993 A33 1.89956 0.00000 -0.00001 0.00001 -0.00000 1.89956 A34 1.89632 0.00000 0.00001 0.00002 0.00003 1.89635 A35 1.89079 0.00000 0.00000 0.00000 0.00001 1.89079 A36 1.98158 0.00000 -0.00000 0.00001 0.00001 1.98158 A37 2.10841 0.00001 -0.00007 0.00004 -0.00003 2.10837 A38 2.19282 -0.00001 0.00007 -0.00005 0.00002 2.19285 A39 2.08307 0.00000 0.00001 -0.00001 0.00000 2.08307 A40 2.04163 0.00001 0.00001 0.00002 0.00003 2.04166 A41 2.15848 -0.00001 -0.00002 -0.00001 -0.00003 2.15845 A42 2.13453 -0.00000 -0.00001 -0.00000 -0.00001 2.13452 A43 2.05600 -0.00000 -0.00002 -0.00000 -0.00002 2.05598 A44 2.09262 0.00001 0.00002 0.00000 0.00003 2.09265 A45 2.00003 0.00001 -0.00003 0.00002 -0.00001 2.00002 A46 2.07697 0.00000 -0.00002 0.00001 -0.00001 2.07696 A47 2.20618 -0.00001 0.00005 -0.00003 0.00002 2.20620 A48 2.04879 0.00000 -0.00001 0.00001 0.00000 2.04880 A49 2.11050 0.00000 -0.00003 0.00003 0.00000 2.11051 A50 2.12389 -0.00001 0.00003 -0.00004 -0.00001 2.12388 A51 2.06673 -0.00000 -0.00001 -0.00001 -0.00001 2.06671 A52 2.12127 0.00000 -0.00000 0.00001 0.00000 2.12127 A53 2.09519 -0.00000 0.00001 0.00000 0.00001 2.09520 A54 1.92737 0.00000 -0.00003 0.00001 -0.00001 1.92736 A55 2.14413 0.00000 0.00006 -0.00000 0.00005 2.14419 A56 2.21166 -0.00001 -0.00003 -0.00001 -0.00004 2.21162 A57 1.92307 -0.00001 -0.00001 -0.00002 -0.00003 1.92305 A58 2.10614 0.00001 -0.00002 0.00001 -0.00001 2.10612 A59 2.25397 0.00000 0.00004 0.00000 0.00004 2.25401 A60 2.06915 -0.00001 -0.00001 -0.00002 -0.00003 2.06912 A61 2.08512 0.00000 -0.00001 0.00001 0.00001 2.08513 A62 2.12891 0.00000 0.00002 0.00000 0.00002 2.12893 A63 2.12568 -0.00001 0.00006 -0.00002 0.00004 2.12572 A64 2.08548 0.00000 -0.00002 0.00000 -0.00001 2.08546 A65 2.07203 0.00001 -0.00004 0.00002 -0.00002 2.07201 A66 2.00227 0.00000 -0.00003 0.00003 -0.00001 2.00226 A67 2.12293 -0.00001 0.00002 -0.00003 -0.00001 2.12292 A68 2.15798 0.00000 0.00001 0.00001 0.00001 2.15799 A69 2.10989 -0.00000 0.00001 -0.00001 0.00001 2.10989 A70 2.10144 -0.00000 0.00006 -0.00000 0.00006 2.10150 A71 2.07184 0.00000 -0.00008 0.00001 -0.00007 2.07177 A72 2.11042 -0.00001 0.00002 -0.00001 0.00001 2.11042 A73 2.07349 0.00000 -0.00000 -0.00000 -0.00001 2.07349 A74 2.09927 0.00000 -0.00001 0.00001 0.00000 2.09927 A75 2.09145 -0.00000 0.00003 -0.00001 0.00002 2.09147 A76 2.09893 0.00000 -0.00002 0.00001 -0.00001 2.09891 A77 2.09281 -0.00000 -0.00001 0.00000 -0.00001 2.09279 A78 2.09086 0.00000 0.00002 -0.00000 0.00002 2.09088 A79 2.09987 -0.00000 -0.00002 -0.00000 -0.00003 2.09984 A80 2.09245 0.00000 -0.00000 0.00001 0.00001 2.09246 A81 2.09172 0.00000 -0.00005 0.00002 -0.00003 2.09169 A82 2.09492 -0.00000 0.00003 -0.00001 0.00002 2.09494 A83 2.09654 0.00000 0.00002 -0.00000 0.00001 2.09656 A84 3.14119 0.00001 -0.00002 0.00004 0.00003 3.14122 A85 3.14136 -0.00001 -0.00002 -0.00001 -0.00004 3.14132 D1 0.00666 0.00000 -0.00004 0.00004 0.00000 0.00666 D2 3.12029 -0.00000 0.00004 -0.00007 -0.00003 3.12026 D3 -0.00413 -0.00000 0.00007 0.00002 0.00009 -0.00404 D4 3.13404 0.00000 0.00041 0.00005 0.00046 3.13450 D5 -2.80076 -0.00001 0.00038 -0.00052 -0.00014 -2.80090 D6 -0.72145 -0.00001 0.00042 -0.00053 -0.00011 -0.72156 D7 1.40138 -0.00001 0.00035 -0.00051 -0.00016 1.40123 D8 3.11374 -0.00000 -0.00019 -0.00005 -0.00024 3.11349 D9 -0.00106 0.00000 0.00004 -0.00005 -0.00001 -0.00107 D10 -0.98314 0.00000 -0.00025 0.00025 0.00000 -0.98314 D11 1.10355 -0.00000 -0.00022 0.00020 -0.00001 1.10354 D12 -3.12109 0.00000 -0.00023 0.00023 -0.00000 -3.12109 D13 2.12530 -0.00000 -0.00054 0.00025 -0.00029 2.12501 D14 -2.07120 -0.00000 -0.00051 0.00020 -0.00030 -2.07151 D15 -0.01265 -0.00000 -0.00052 0.00023 -0.00029 -0.01295 D16 -0.00396 0.00000 -0.00009 0.00012 0.00003 -0.00393 D17 -3.13888 0.00000 0.00004 0.00003 0.00007 -3.13881 D18 -3.11516 0.00000 0.00018 0.00012 0.00030 -3.11486 D19 0.03310 0.00001 0.00031 0.00003 0.00034 0.03344 D20 -0.00719 -0.00000 -0.00001 -0.00009 -0.00010 -0.00728 D21 -3.11922 -0.00000 -0.00008 0.00002 -0.00006 -3.11928 D22 0.00396 0.00000 0.00006 0.00011 0.00017 0.00414 D23 -3.13453 0.00000 -0.00013 0.00003 -0.00010 -3.13463 D24 0.00582 -0.00000 0.00002 -0.00004 -0.00002 0.00580 D25 -3.14049 0.00000 -0.00004 0.00005 0.00001 -3.14049 D26 0.00697 -0.00000 0.00009 -0.00013 -0.00004 0.00693 D27 3.14157 -0.00000 -0.00004 -0.00003 -0.00008 3.14150 D28 -0.00812 0.00000 -0.00007 0.00011 0.00004 -0.00808 D29 3.13830 -0.00000 -0.00001 0.00002 0.00001 3.13831 D30 -0.92039 -0.00000 0.00022 0.00003 0.00025 -0.92014 D31 1.24938 0.00000 0.00030 0.00002 0.00032 1.24970 D32 -2.98557 -0.00000 0.00026 0.00000 0.00026 -2.98532 D33 -2.99074 0.00000 0.00022 0.00005 0.00026 -2.99047 D34 -0.82097 0.00000 0.00029 0.00004 0.00033 -0.82063 D35 1.22727 -0.00000 0.00025 0.00002 0.00027 1.22754 D36 1.17576 0.00000 0.00022 0.00004 0.00026 1.17602 D37 -2.93766 0.00000 0.00029 0.00004 0.00033 -2.93733 D38 -0.88943 -0.00000 0.00025 0.00002 0.00027 -0.88916 D39 1.15803 0.00001 -0.00008 0.00020 0.00012 1.15815 D40 -0.92662 0.00000 -0.00008 0.00020 0.00012 -0.92650 D41 -3.02657 0.00000 -0.00007 0.00018 0.00011 -3.02646 D42 -3.07433 0.00000 -0.00008 0.00020 0.00012 -3.07420 D43 1.12421 -0.00000 -0.00007 0.00019 0.00012 1.12433 D44 -0.97574 -0.00000 -0.00006 0.00018 0.00011 -0.97563 D45 -0.96833 0.00000 -0.00003 0.00018 0.00015 -0.96819 D46 -3.05299 -0.00000 -0.00003 0.00018 0.00015 -3.05284 D47 1.13025 -0.00000 -0.00002 0.00016 0.00014 1.13039 D48 -3.09760 0.00000 -0.00000 0.00016 0.00015 -3.09744 D49 0.04958 0.00000 -0.00010 0.00018 0.00008 0.04966 D50 1.12550 0.00000 -0.00001 0.00015 0.00015 1.12564 D51 -2.01051 0.00000 -0.00010 0.00017 0.00007 -2.01044 D52 -0.98704 0.00000 -0.00005 0.00016 0.00011 -0.98693 D53 2.16014 0.00000 -0.00014 0.00018 0.00003 2.16017 D54 1.12687 0.00000 0.00005 0.00017 0.00021 1.12708 D55 -0.97610 0.00000 0.00008 0.00017 0.00025 -0.97585 D56 -3.06453 0.00000 0.00006 0.00018 0.00024 -3.06428 D57 -1.07219 0.00000 -0.00003 0.00018 0.00014 -1.07205 D58 3.10803 0.00000 0.00000 0.00017 0.00018 3.10821 D59 1.01960 0.00000 -0.00001 0.00018 0.00017 1.01978 D60 -3.11833 0.00000 0.00007 0.00017 0.00023 -3.11810 D61 1.06189 0.00000 0.00010 0.00016 0.00026 1.06215 D62 -1.02654 0.00000 0.00008 0.00018 0.00026 -1.02628 D63 1.93413 -0.00000 0.00045 -0.00023 0.00022 1.93435 D64 -1.23902 -0.00000 0.00053 -0.00035 0.00018 -1.23883 D65 -2.16715 -0.00000 0.00048 -0.00022 0.00026 -2.16689 D66 0.94289 -0.00000 0.00056 -0.00034 0.00022 0.94311 D67 -0.10392 0.00000 0.00041 -0.00020 0.00021 -0.10371 D68 3.00612 -0.00000 0.00049 -0.00031 0.00018 3.00630 D69 -0.00059 0.00000 -0.00002 -0.00002 -0.00005 -0.00064 D70 -3.14121 -0.00000 -0.00008 0.00001 -0.00006 -3.14128 D71 3.13564 0.00000 0.00007 -0.00004 0.00003 3.13567 D72 -0.00498 0.00000 0.00002 -0.00000 0.00001 -0.00497 D73 3.14062 0.00000 0.00006 -0.00001 0.00005 3.14067 D74 0.00745 0.00000 0.00007 -0.00001 0.00007 0.00752 D75 0.00424 -0.00000 -0.00003 0.00001 -0.00002 0.00423 D76 -3.12892 -0.00000 -0.00002 0.00001 -0.00001 -3.12893 D77 -3.13850 -0.00000 -0.00005 0.00003 -0.00002 -3.13852 D78 0.00313 -0.00000 -0.00005 0.00002 -0.00003 0.00310 D79 0.00214 -0.00000 0.00000 -0.00001 -0.00000 0.00214 D80 -3.13941 -0.00000 0.00001 -0.00002 -0.00001 -3.13942 D81 -0.00079 0.00000 0.00003 -0.00001 0.00002 -0.00078 D82 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 0.00001 -0.00001 0.00001 3.13221 D84 -0.00805 -0.00000 -0.00002 0.00001 -0.00001 -0.00806 D85 0.00112 -0.00000 -0.00009 -0.00008 -0.00017 0.00095 D86 -3.13668 -0.00000 -0.00047 -0.00011 -0.00058 -3.13725 D87 3.13934 0.00000 0.00012 0.00001 0.00013 3.13947 D88 0.00155 -0.00000 -0.00025 -0.00003 -0.00028 0.00127 D89 -3.05940 -0.00000 -0.00359 -0.00007 -0.00366 -3.06306 D90 0.08273 -0.00000 -0.00354 -0.00009 -0.00364 0.07909 D91 0.08569 -0.00000 -0.00381 -0.00016 -0.00397 0.08172 D92 -3.05536 -0.00000 -0.00376 -0.00018 -0.00394 -3.05931 D93 -3.14149 -0.00000 0.00002 -0.00002 0.00001 -3.14149 D94 0.00168 -0.00000 -0.00001 0.00001 0.00000 0.00168 D95 0.00006 -0.00000 0.00002 -0.00001 0.00001 0.00007 D96 -3.13995 -0.00000 -0.00001 0.00002 0.00001 -3.13995 D97 3.14087 0.00000 -0.00004 0.00002 -0.00001 3.14085 D98 -0.00232 0.00000 -0.00001 -0.00000 -0.00001 -0.00233 D99 -0.00204 0.00000 -0.00001 0.00001 0.00000 -0.00204 D100 3.13795 0.00000 0.00002 -0.00001 0.00001 3.13796 D101 -3.13730 -0.00000 -0.00017 -0.00002 -0.00019 -3.13750 D102 0.01054 -0.00000 -0.00043 -0.00004 -0.00047 0.01008 D103 0.00375 -0.00000 -0.00022 0.00000 -0.00022 0.00354 D104 -3.13158 -0.00000 -0.00048 -0.00001 -0.00049 -3.13208 D105 3.13810 0.00000 0.00013 0.00002 0.00015 3.13825 D106 -0.00160 -0.00000 0.00010 0.00001 0.00012 -0.00148 D107 -0.00297 0.00000 0.00018 -0.00000 0.00017 -0.00280 D108 3.14052 -0.00000 0.00015 -0.00001 0.00014 3.14066 D109 -0.00197 0.00000 0.00011 0.00000 0.00012 -0.00186 D110 -3.14058 -0.00000 -0.00002 -0.00000 -0.00003 -3.14060 D111 3.13347 0.00000 0.00037 0.00002 0.00039 3.13385 D112 -0.00514 0.00000 0.00023 0.00001 0.00024 -0.00489 D113 0.00043 0.00000 -0.00003 -0.00000 -0.00003 0.00040 D114 -3.14003 -0.00000 -0.00006 -0.00000 -0.00007 -3.14009 D115 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00036 0.00000 -0.00004 0.00000 -0.00003 -0.00039 D117 -0.00064 0.00000 0.00004 -0.00001 0.00003 -0.00061 D118 -3.14113 0.00000 -0.00004 -0.00000 -0.00004 -3.14117 D119 3.13797 0.00000 0.00018 0.00000 0.00018 3.13815 D120 -0.00252 0.00000 0.00010 0.00000 0.00010 -0.00241 D121 0.00141 -0.00000 -0.00008 0.00000 -0.00008 0.00133 D122 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D123 -3.14132 0.00000 -0.00004 0.00001 -0.00004 -3.14136 D124 -0.00083 0.00000 0.00003 0.00000 0.00004 -0.00080 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.013156 0.000006 NO RMS Displacement 0.002044 0.000004 NO Predicted change in Energy=-3.479446D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750044 -1.717406 2.570287 2 9 0 -3.568959 -1.124013 1.740763 3 9 0 -7.011907 -1.113855 -1.427614 4 8 0 -0.871869 0.274247 -1.264922 5 7 0 -2.121445 2.042713 0.713524 6 7 0 1.547677 -1.021209 0.236824 7 7 0 -1.812569 2.737163 -0.403823 8 7 0 -3.472298 3.766324 0.722561 9 7 0 8.647420 0.959882 -1.665605 10 6 0 -1.559331 -0.215323 -0.140948 11 6 0 -0.888400 -1.566951 0.263054 12 6 0 -1.431604 0.804075 1.015945 13 6 0 -3.037408 -0.461609 -0.474410 14 6 0 -0.806874 -2.524702 -0.928818 15 6 0 0.476369 -1.386995 0.873300 16 6 0 -3.968861 -0.899746 0.468371 17 6 0 -3.518747 -0.257504 -1.769963 18 6 0 2.650052 -0.972282 1.061234 19 6 0 -5.304890 -1.126037 0.180363 20 6 0 -4.851155 -0.471090 -2.110509 21 6 0 -3.112029 2.668114 1.368685 22 6 0 2.402947 -1.318690 2.367390 23 6 0 -5.723451 -0.902264 -1.123054 24 6 0 3.945172 -0.565980 0.496278 25 6 0 -2.652966 3.758731 -0.354685 26 6 0 5.123275 -0.584823 1.258973 27 6 0 4.014242 -0.145954 -0.840669 28 6 0 6.332653 -0.193439 0.709010 29 6 0 5.218736 0.247160 -1.402259 30 6 0 6.387825 0.226486 -0.628686 31 6 0 7.633249 0.630653 -1.200495 32 1 0 -1.530701 -2.010898 1.029692 33 1 0 -0.372602 1.027147 1.168943 34 1 0 -1.852258 0.411077 1.941373 35 1 0 -0.151823 -2.115684 -1.699380 36 1 0 -1.797993 -2.689404 -1.359166 37 1 0 -0.407289 -3.489754 -0.606402 38 1 0 -1.064558 1.230364 -1.326942 39 1 0 -2.813952 0.071344 -2.525221 40 1 0 -5.990367 -1.464465 0.948086 41 1 0 -5.211393 -0.309260 -3.120165 42 1 0 -3.526739 2.298400 2.296167 43 1 0 3.086132 -1.357779 3.203752 44 1 0 -2.665652 4.520229 -1.122480 45 1 0 5.102919 -0.913090 2.292857 46 1 0 3.105241 -0.131699 -1.431304 47 1 0 7.237126 -0.212890 1.307542 48 1 0 5.260607 0.571501 -2.436674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437794 0.000000 3 F 8.751878 4.678953 0.000000 4 O 4.615854 4.273590 6.297092 0.000000 5 N 5.082472 3.630244 6.202017 2.933115 0.000000 6 N 2.562413 5.334076 8.720402 3.128522 4.803886 7 N 5.937635 4.753192 6.550695 2.773511 1.351343 8 N 7.163349 4.996146 6.400643 4.786118 2.189913 9 N 9.353032 12.852466 15.797834 9.552356 11.081572 10 C 3.865264 2.899165 5.673927 1.405561 2.478876 11 C 2.833806 3.092768 6.368751 2.392697 3.840964 12 C 3.678782 2.968362 6.386643 2.407567 1.449677 13 C 5.019163 2.372407 4.138920 2.419908 2.919213 14 C 3.914007 4.088729 6.382924 2.819806 5.028585 15 C 1.750381 4.145640 7.838564 3.024808 4.305469 16 C 5.230171 1.352479 3.591758 3.738172 3.482975 17 C 6.260324 3.616428 3.612854 2.746596 3.662124 18 C 2.538205 6.257866 9.978370 4.400996 5.654935 19 C 6.536335 2.334161 2.345132 4.868401 4.523225 20 C 7.405173 4.111281 2.355492 4.135851 4.663227 21 C 5.965923 3.837636 6.109961 4.205330 1.342244 22 C 1.712376 6.007847 10.153004 5.143496 5.874047 23 C 7.497424 3.590606 1.340763 4.994212 5.002035 24 C 3.979465 7.636905 11.138183 5.197277 6.607293 25 C 7.079832 5.391766 6.625227 4.017769 2.090048 26 C 4.703982 8.722258 12.440268 6.561234 7.725765 27 C 4.975849 8.070027 11.084101 4.922462 6.697196 28 C 6.078845 9.998621 13.545834 7.484669 8.744837 29 C 6.293636 9.433042 12.306162 6.092213 7.847216 30 C 6.767328 10.323550 13.490279 7.287677 8.803857 31 C 8.192112 11.714065 14.750440 8.512826 10.040490 32 H 2.767917 2.333813 6.073439 3.304724 4.108614 33 H 3.279737 3.895018 7.443545 2.596117 2.072977 34 H 3.420226 2.311668 6.348029 3.355623 2.059688 35 H 4.382014 4.949224 6.938175 2.533573 5.195555 36 H 4.783082 3.898247 5.447195 3.106416 5.176254 37 H 3.817328 4.593699 7.066842 3.849310 5.940432 38 H 5.212536 4.607161 6.393470 0.977310 2.437298 39 H 6.470386 4.494166 4.498029 2.324050 3.854261 40 H 6.937482 2.570498 2.609678 5.841194 5.227225 41 H 8.360792 5.195193 2.598837 4.755405 5.456805 42 H 5.873050 3.467444 6.136483 4.881279 2.131897 43 H 2.447022 6.818007 11.112130 6.188564 6.699511 44 H 8.013214 6.393090 7.122215 4.611541 3.131319 45 H 4.435246 8.691994 12.674826 7.054477 7.963825 46 H 4.906542 7.455980 10.164710 4.001234 6.053644 47 H 6.777929 10.853078 14.537116 8.521189 9.644867 48 H 7.117158 9.913979 12.428726 6.250489 8.159835 6 7 8 9 10 6 N 0.000000 7 N 5.082031 0.000000 8 N 6.953888 2.254465 0.000000 9 N 7.612510 10.684671 12.667558 0.000000 10 C 3.231975 2.974964 4.500956 10.386696 0.000000 11 C 2.496597 4.452439 5.944031 10.051690 1.562135 12 C 3.579778 2.428519 3.609075 10.430807 1.547220 13 C 4.673544 3.425983 4.415573 11.831095 1.535111 14 C 3.027065 5.382775 7.029121 10.102913 2.553460 15 C 1.298693 4.886610 6.493950 8.872426 2.558435 16 C 5.522731 4.317109 4.699297 12.929912 2.577894 17 C 5.502644 3.707480 4.733500 12.227368 2.548485 18 C 1.377417 5.985095 7.749339 6.865663 4.442650 19 C 6.853601 5.240410 5.252387 14.227636 3.868055 20 C 6.837957 4.736948 5.280455 13.581501 3.844567 21 C 6.050212 2.198897 1.324136 12.264160 3.606116 22 C 2.315015 6.473031 7.942376 7.774984 4.817554 23 C 7.398156 5.390522 5.501791 14.501169 4.333164 24 C 2.454085 6.698695 8.592958 5.395658 5.552349 25 C 6.390862 1.323739 1.353448 11.715409 4.127328 26 C 3.744346 7.868063 9.649047 4.833101 6.837656 27 C 2.830372 6.515744 8.590570 4.834225 5.617752 28 C 4.878951 8.727627 10.574355 3.510995 7.937653 29 C 4.215688 7.525705 9.614231 3.511866 6.909920 30 C 5.072759 8.579075 10.563066 2.592072 7.974358 31 C 6.467513 9.710589 11.698878 1.163298 9.292031 32 H 3.329344 4.967746 6.102493 10.940032 2.143666 33 H 2.958391 2.733359 4.160585 9.455157 2.160526 34 H 4.064048 3.303361 3.920168 11.115516 2.194138 35 H 2.799119 5.290243 7.175610 9.321316 2.832166 36 H 4.064919 5.510039 6.986652 11.068778 2.768048 37 H 3.259852 6.386732 7.988184 10.144404 3.502248 38 H 3.786650 1.918883 4.053242 9.721645 1.934269 39 H 5.276966 3.551012 4.963304 11.527857 2.709429 40 H 7.584489 6.077445 5.809706 15.065645 4.730796 41 H 7.580321 5.311423 5.865268 13.992611 4.714034 42 H 6.403936 3.228132 2.152673 12.872351 4.016096 43 H 3.358986 7.333513 8.684800 7.746620 5.837170 44 H 7.092770 2.103222 2.150169 11.872517 4.961130 45 H 4.108370 8.271662 9.894296 5.633909 7.127121 46 H 2.449466 5.785408 7.943409 5.653512 4.840480 47 H 5.845481 9.671016 11.439760 3.493412 8.914919 48 H 4.844601 7.671531 9.820962 3.495124 7.238854 11 12 13 14 15 11 C 0.000000 12 C 2.546308 0.000000 13 C 2.526633 2.530162 0.000000 14 C 1.531173 3.905528 3.072153 0.000000 15 C 1.505782 2.908865 3.875473 2.487714 0.000000 16 C 3.158569 3.104918 1.395852 3.819788 4.490150 17 C 3.573029 3.639285 1.397070 3.633451 4.921741 18 C 3.675781 4.451676 5.913222 4.280263 2.220857 19 C 4.439215 4.407479 2.451870 4.839287 5.828483 20 C 4.747435 4.805631 2.442660 4.687209 6.174505 21 C 4.909452 2.534342 3.632868 6.128425 5.437454 22 C 3.914438 4.586537 6.197409 4.756301 2.438990 23 C 5.073541 5.089878 2.798167 5.181000 6.531322 24 C 4.941635 5.572866 7.050501 5.333801 3.584523 25 C 5.644306 3.478555 4.239505 6.574133 6.146477 26 C 6.172250 6.704815 8.343654 6.611825 4.731380 27 C 5.222388 5.831536 7.068208 5.376743 4.122429 28 C 7.364036 7.834089 9.448304 7.687009 5.978933 29 C 6.584936 7.098232 8.338296 6.649462 5.508056 30 C 7.546859 8.011361 9.451577 7.708619 6.309089 31 C 8.921320 9.333501 10.750961 9.014751 7.719615 32 H 1.094245 2.816750 2.633019 2.150275 2.107615 33 H 2.795716 1.093003 3.466727 4.147870 2.576089 34 H 2.767376 1.089868 2.828810 4.236699 3.129911 35 H 2.166749 4.187580 3.544449 1.090941 2.746689 36 H 2.172293 4.240259 2.698521 1.092998 3.442804 37 H 2.164392 4.702999 4.013055 1.093135 2.718817 38 H 3.222436 2.409475 2.735274 3.784895 3.750479 39 H 3.763807 3.871387 2.130680 3.649153 4.950041 40 H 5.148771 5.092465 3.427707 5.613864 6.467632 41 H 5.631716 5.712594 3.427746 5.395366 7.032774 42 H 5.102482 2.874293 3.941217 6.407847 5.624193 43 H 4.948571 5.465350 7.199287 5.796148 3.498960 44 H 6.490924 4.461562 5.037550 7.288595 6.982172 45 H 6.359523 6.875984 8.609676 6.921136 4.862580 46 H 4.569460 5.239052 6.225482 4.613415 3.714557 47 H 8.303530 8.733048 10.430881 8.663239 6.875676 48 H 7.047822 7.533947 8.589229 6.976705 6.138450 16 17 18 19 20 16 C 0.000000 17 C 2.371754 0.000000 18 C 6.645808 6.825003 0.000000 19 C 1.385326 2.783600 8.005041 0.000000 20 C 2.759132 1.391727 8.159612 2.425475 0.000000 21 C 3.778141 4.309961 6.822652 4.540521 4.998395 22 C 6.661961 7.301388 1.373719 8.014422 8.566913 23 C 2.368802 2.386405 8.653992 1.387142 1.386319 24 C 7.921118 7.806478 1.470235 9.272385 9.174951 25 C 4.910235 4.345426 7.246331 5.583900 5.079994 26 C 9.131877 9.163304 2.511186 10.497759 10.528799 27 C 8.124760 7.590912 2.482150 9.425990 8.961778 28 C 10.328503 10.158715 3.780504 11.686814 11.537086 29 C 9.445983 8.759765 3.762176 10.730194 10.120287 30 C 10.475347 9.983833 4.273619 11.798452 11.357689 31 C 11.821007 11.201791 5.702374 13.129667 12.565918 32 H 2.737584 3.855488 4.307948 3.968481 4.822581 33 H 4.139662 4.492852 3.625708 5.471833 5.749518 34 H 2.892750 4.122887 4.791568 4.169478 5.117553 35 H 4.554935 3.846296 4.096202 5.573772 4.995742 36 H 3.354912 3.007306 5.347145 4.136737 3.848017 37 H 4.532998 4.634920 4.297210 5.494784 5.578765 38 H 4.024363 2.903973 4.934913 5.079864 4.224600 39 H 3.352376 1.084108 6.618697 3.867645 2.148585 40 H 2.153026 3.866969 8.655166 1.083425 3.411686 41 H 3.843195 2.165820 8.928943 3.401375 1.084143 42 H 3.710047 4.802720 7.097547 4.400593 5.370563 43 H 7.580569 8.341035 2.220171 8.922098 9.593128 44 H 5.797007 4.896298 7.949402 6.367363 5.537680 45 H 9.253438 9.553503 2.745351 10.622168 10.893511 46 H 7.364889 6.633832 2.669554 8.620701 7.992543 47 H 11.258336 11.187574 4.656027 12.625630 12.564883 48 H 9.787080 8.843574 4.629645 11.016362 10.170600 21 22 23 24 25 21 C 0.000000 22 C 6.878006 0.000000 23 C 5.076996 8.854093 0.000000 24 C 7.811821 2.538915 9.809057 0.000000 25 C 2.090500 7.664995 5.634106 7.934904 0.000000 26 C 8.855161 3.027760 11.109739 1.403561 9.052088 27 C 7.973955 3.776668 9.771101 1.403076 7.741732 28 C 9.890686 4.411236 12.215095 2.425718 9.873827 29 C 9.107183 4.958912 11.005934 2.426439 8.682870 30 C 10.009908 5.219511 12.173804 2.803587 9.710188 31 C 11.234453 6.624635 13.444600 4.232361 10.784549 32 H 4.950623 4.212146 4.841750 5.688366 6.038593 33 H 3.199551 3.826604 6.132492 4.651205 3.870795 34 H 2.647491 4.613063 5.108984 6.054183 4.137609 35 H 6.407852 4.868334 5.731281 4.899783 6.524774 36 H 6.153930 5.780482 4.319588 6.398090 6.581673 37 H 7.009702 4.631888 5.934948 5.358011 7.592560 38 H 3.677726 5.671804 5.127861 5.625689 3.140218 39 H 4.689837 7.286005 3.373303 7.431110 4.281818 40 H 5.053706 8.513718 2.162622 9.986308 6.333817 41 H 5.781164 9.439829 2.145300 9.848211 5.544545 42 H 1.081155 6.946192 5.173091 8.202056 3.150089 43 H 7.615279 1.080635 9.825349 2.948782 8.472213 44 H 3.136158 8.483093 6.225237 8.496640 1.081457 45 H 9.009133 2.731284 11.352482 2.165308 9.433406 46 H 7.371115 4.041316 8.867615 2.147011 7.032177 47 H 10.742854 5.071031 13.204529 3.408780 10.786598 48 H 9.432792 5.900683 11.160067 3.409756 8.781672 26 27 28 29 30 26 C 0.000000 27 C 2.414758 0.000000 28 C 1.385004 2.789049 0.000000 29 C 2.789886 1.385903 2.427426 0.000000 30 C 2.412585 2.411959 1.403143 1.402003 0.000000 31 C 3.718378 3.718844 2.452934 2.453090 1.428774 32 H 6.808939 6.141877 8.077025 7.521177 8.393995 33 H 5.728108 4.965794 6.830946 6.203428 7.041016 34 H 7.079233 6.516583 8.299212 7.823406 8.633553 35 H 6.238754 4.687571 7.179402 5.874881 7.028453 36 H 7.693365 6.365537 8.752977 7.606560 8.720301 37 H 6.519616 5.548497 7.617272 6.800741 7.744967 38 H 6.947744 5.284403 7.803272 6.360200 7.552043 39 H 8.817610 7.036275 9.705192 8.112708 9.396468 40 H 11.152734 10.248430 12.390702 11.580059 12.592266 41 H 11.227562 9.504478 12.163100 10.585291 11.875873 42 H 9.176682 8.525315 10.292519 9.714384 10.542588 43 H 2.920545 4.322876 4.256681 5.323455 5.300817 44 H 9.612506 8.153138 10.321944 8.972233 10.032223 45 H 1.084938 3.404806 2.130427 3.874723 3.388957 46 H 3.393431 1.084129 3.873105 2.147379 3.398213 47 H 2.146872 3.873793 1.084753 3.410069 2.159477 48 H 3.874758 2.148347 3.410241 1.084879 2.158351 31 32 33 34 35 31 C 0.000000 32 H 9.794361 0.000000 33 H 8.358534 3.254274 0.000000 34 H 9.994717 2.607781 1.779205 0.000000 35 H 8.270345 3.059432 4.260682 4.746692 0.000000 36 H 9.999814 2.497691 4.715488 4.528740 1.776169 37 H 9.054333 2.475050 4.853395 4.878070 1.774241 38 H 8.719374 4.034451 2.597988 3.460287 3.488242 39 H 10.545697 4.315075 4.529966 4.581564 3.542885 40 H 13.950227 4.493759 6.149487 4.650616 6.443738 41 H 13.021267 5.802102 6.602751 6.117339 5.557072 42 H 11.813270 4.915096 3.582638 2.547892 6.843873 43 H 6.635325 5.144729 4.668100 5.395381 5.924482 44 H 11.009189 6.969619 4.765535 5.189792 7.119515 45 H 4.581400 6.841467 5.916843 7.088825 6.707943 46 H 4.597533 5.574930 4.494396 6.020494 3.823157 47 H 2.675580 8.954597 7.711346 9.132796 8.201145 48 H 2.676017 8.050238 6.703814 8.353793 6.087607 36 37 38 39 40 36 H 0.000000 37 H 1.772363 0.000000 38 H 3.987926 4.819823 0.000000 39 H 3.164425 4.706943 2.416522 0.000000 40 H 4.939624 6.139136 6.058173 4.950978 0.000000 41 H 4.518573 6.286013 4.773084 2.499308 4.300228 42 H 6.420920 7.187391 4.508875 5.358509 4.695310 43 H 6.815286 5.591653 6.667376 8.347126 9.353194 44 H 7.265512 8.338247 3.664494 4.667147 7.152450 45 H 8.007194 6.738493 7.465595 9.319862 11.188092 46 H 5.530711 4.928982 4.387862 6.022850 9.495675 47 H 9.740525 8.534524 8.828445 10.760810 13.291434 48 H 7.849736 7.208934 6.455487 8.090519 11.924184 41 42 43 44 45 41 H 0.000000 42 H 6.242964 0.000000 43 H 10.485239 7.610612 0.000000 44 H 5.813390 4.167151 9.292485 0.000000 45 H 11.664066 9.207859 2.257190 10.076516 0.000000 46 H 8.488238 7.986399 4.794516 7.418828 4.297751 47 H 13.212853 11.097060 4.705012 11.241549 2.452747 48 H 10.531176 10.129136 6.345460 8.952381 4.959570 46 47 48 46 H 0.000000 47 H 4.957856 0.000000 48 H 2.480093 4.305932 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739330 0.0624751 0.0595225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9776960117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000004 -0.000088 0.000079 Rot= 1.000000 -0.000073 -0.000008 0.000011 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2404 720. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774323 A.U. after 7 cycles NFock= 7 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 -0.000003383 -0.000004539 -0.000005425 2 9 -0.000000171 -0.000002024 -0.000002996 3 9 0.000016301 0.000002885 0.000006601 4 8 0.000018236 -0.000000390 0.000002365 5 7 0.000032029 -0.000010390 0.000003960 6 7 0.000009918 0.000006949 -0.000012638 7 7 0.000002732 -0.000005708 -0.000002691 8 7 0.000001447 0.000001090 0.000011354 9 7 0.000008083 0.000006998 -0.000007004 10 6 -0.000013486 0.000011804 -0.000001429 11 6 -0.000001270 -0.000014278 -0.000004026 12 6 -0.000004056 0.000008105 0.000015361 13 6 0.000003306 0.000002859 -0.000011286 14 6 0.000002854 -0.000003728 -0.000010999 15 6 -0.000004053 -0.000006297 0.000018757 16 6 -0.000022303 -0.000005217 0.000005484 17 6 -0.000001341 -0.000000975 0.000000377 18 6 -0.000016452 -0.000012834 -0.000007340 19 6 0.000030551 0.000000028 0.000022897 20 6 -0.000000061 0.000001753 0.000005474 21 6 -0.000024766 0.000001604 -0.000005640 22 6 0.000009461 0.000004822 0.000002311 23 6 -0.000025364 0.000003288 -0.000026265 24 6 0.000008313 0.000001937 0.000004183 25 6 -0.000011545 0.000002208 0.000017240 26 6 0.000004778 -0.000003854 0.000006922 27 6 0.000000565 0.000006985 -0.000021816 28 6 0.000004984 -0.000003988 0.000012038 29 6 -0.000006732 0.000000856 -0.000000724 30 6 0.000002697 0.000006368 -0.000013936 31 6 -0.000016555 -0.000008336 0.000013716 32 1 0.000000947 0.000004710 -0.000004694 33 1 0.000001277 -0.000006424 -0.000002731 34 1 0.000003039 0.000003028 -0.000002119 35 1 0.000000594 0.000003133 -0.000002118 36 1 0.000002869 0.000004373 0.000000318 37 1 -0.000003157 0.000003864 -0.000001355 38 1 -0.000011678 -0.000002461 0.000002460 39 1 0.000001025 0.000003274 0.000001907 40 1 -0.000005834 -0.000001862 -0.000003165 41 1 -0.000002941 0.000003521 -0.000001207 42 1 0.000004833 -0.000000083 0.000002654 43 1 0.000000721 -0.000004789 -0.000002671 44 1 0.000002599 -0.000000981 0.000005434 45 1 -0.000000471 -0.000000181 -0.000006204 46 1 0.000001997 0.000000882 0.000002818 47 1 0.000000770 -0.000001261 -0.000002199 48 1 -0.000001310 0.000003276 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032029 RMS 0.000008926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018112 RMS 0.000004259 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= -4.65D-08 DEPred=-3.48D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.87D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00246 0.00342 0.00426 0.00652 Eigenvalues --- 0.00743 0.00977 0.01298 0.01393 0.01497 Eigenvalues --- 0.01784 0.01800 0.01850 0.02004 0.02049 Eigenvalues --- 0.02062 0.02124 0.02131 0.02160 0.02166 Eigenvalues --- 0.02171 0.02172 0.02186 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02270 0.02280 Eigenvalues --- 0.02432 0.02459 0.02505 0.02909 0.03670 Eigenvalues --- 0.03892 0.04843 0.04974 0.05398 0.05603 Eigenvalues --- 0.05683 0.05759 0.05920 0.05947 0.06468 Eigenvalues --- 0.06843 0.08108 0.08653 0.09354 0.12758 Eigenvalues --- 0.14744 0.15756 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16065 0.16131 0.16213 0.16374 0.17165 Eigenvalues --- 0.17749 0.18947 0.19810 0.21996 0.22224 Eigenvalues --- 0.22651 0.22881 0.23472 0.23967 0.24051 Eigenvalues --- 0.24397 0.24686 0.24877 0.24971 0.25010 Eigenvalues --- 0.25128 0.25446 0.25844 0.26153 0.26556 Eigenvalues --- 0.27222 0.27875 0.28433 0.29311 0.30947 Eigenvalues --- 0.31882 0.33007 0.33476 0.33727 0.34441 Eigenvalues --- 0.34491 0.34495 0.34614 0.34795 0.35162 Eigenvalues --- 0.35399 0.35401 0.35477 0.35481 0.35538 Eigenvalues --- 0.35596 0.35610 0.35806 0.35905 0.36030 Eigenvalues --- 0.37017 0.40844 0.41544 0.41886 0.42359 Eigenvalues --- 0.42806 0.43309 0.44858 0.45365 0.46308 Eigenvalues --- 0.46489 0.46666 0.47356 0.47515 0.47596 Eigenvalues --- 0.48145 0.48588 0.49035 0.51278 0.52480 Eigenvalues --- 0.53276 0.53605 0.55876 0.57600 0.62011 Eigenvalues --- 0.63519 0.71280 1.28097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.09792561D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76209 -0.76209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00167568 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000220 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 3.30774 -0.00000 -0.00009 0.00001 -0.00008 3.30766 R2 3.23592 0.00001 0.00002 0.00000 0.00002 3.23594 R3 2.55581 -0.00000 -0.00002 0.00000 -0.00002 2.55580 R4 2.53368 -0.00002 0.00001 -0.00002 -0.00001 2.53367 R5 2.65613 -0.00000 0.00004 -0.00002 0.00002 2.65615 R6 1.84685 -0.00000 0.00001 -0.00001 0.00000 1.84685 R7 2.55367 -0.00000 0.00003 -0.00000 0.00002 2.55369 R8 2.73949 -0.00001 -0.00000 -0.00002 -0.00002 2.73948 R9 2.53647 0.00002 -0.00001 0.00001 0.00000 2.53648 R10 2.45417 0.00001 0.00001 0.00001 0.00002 2.45419 R11 2.60294 -0.00001 -0.00002 -0.00000 -0.00002 2.60292 R12 2.50150 0.00001 0.00001 0.00000 0.00001 2.50152 R13 2.50225 -0.00001 -0.00000 -0.00000 -0.00001 2.50225 R14 2.55765 -0.00000 -0.00003 0.00000 -0.00002 2.55762 R15 2.19831 0.00001 -0.00001 0.00001 -0.00000 2.19831 R16 2.95201 0.00001 -0.00002 0.00002 0.00000 2.95201 R17 2.92382 0.00001 -0.00000 0.00001 0.00001 2.92383 R18 2.90094 0.00001 0.00001 0.00000 0.00001 2.90095 R19 2.89350 0.00000 0.00002 -0.00001 0.00001 2.89351 R20 2.84552 0.00000 0.00001 0.00000 0.00002 2.84553 R21 2.06782 -0.00000 0.00000 -0.00001 -0.00000 2.06782 R22 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05955 -0.00001 0.00001 -0.00001 -0.00000 2.05955 R24 2.63778 0.00001 0.00003 0.00001 0.00004 2.63782 R25 2.64008 0.00000 -0.00003 0.00000 -0.00003 2.64005 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06547 -0.00000 0.00000 -0.00001 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00001 2.06572 R29 2.61789 -0.00002 -0.00001 -0.00002 -0.00003 2.61786 R30 2.62998 0.00000 0.00002 -0.00000 0.00002 2.63000 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59595 0.00000 0.00001 0.00000 0.00001 2.59597 R33 2.77834 0.00001 0.00003 0.00001 0.00003 2.77838 R34 2.62132 0.00002 0.00001 0.00002 0.00003 2.62135 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61976 -0.00000 -0.00002 -0.00000 -0.00003 2.61974 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04309 -0.00000 0.00000 -0.00000 0.00000 2.04309 R39 2.04210 -0.00000 -0.00001 -0.00000 -0.00001 2.04209 R40 2.65235 0.00001 0.00001 0.00000 0.00001 2.65236 R41 2.65143 0.00001 0.00001 0.00001 0.00002 2.65144 R42 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61728 -0.00000 -0.00002 0.00000 -0.00002 2.61726 R44 2.05024 -0.00000 0.00001 -0.00001 -0.00000 2.05023 R45 2.61898 -0.00001 -0.00000 -0.00000 -0.00001 2.61897 R46 2.04871 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 R47 2.65156 0.00001 0.00001 0.00001 0.00002 2.65157 R48 2.04989 0.00000 0.00001 -0.00000 0.00000 2.04989 R49 2.64940 0.00000 -0.00001 0.00001 -0.00001 2.64939 R50 2.05013 0.00000 0.00001 -0.00000 0.00001 2.05013 R51 2.69999 -0.00001 0.00000 -0.00001 -0.00001 2.69998 A1 1.56289 -0.00000 0.00002 -0.00000 0.00001 1.56290 A2 1.87033 -0.00001 0.00001 -0.00008 -0.00008 1.87025 A3 2.09764 0.00001 -0.00001 0.00003 0.00002 2.09766 A4 1.91010 -0.00000 0.00000 -0.00001 -0.00001 1.91009 A5 2.27505 -0.00001 0.00001 -0.00002 -0.00002 2.27504 A6 1.95721 -0.00001 0.00001 -0.00001 -0.00000 1.95721 A7 1.79341 -0.00000 -0.00001 0.00001 -0.00000 1.79341 A8 1.79161 -0.00001 0.00002 0.00000 0.00002 1.79163 A9 1.87351 -0.00000 -0.00000 -0.00003 -0.00003 1.87348 A10 1.90505 -0.00000 -0.00002 -0.00005 -0.00007 1.90498 A11 1.93169 -0.00000 0.00000 -0.00001 -0.00000 1.93168 A12 1.91903 -0.00000 0.00003 0.00001 0.00004 1.91907 A13 1.90806 -0.00000 0.00001 0.00001 0.00002 1.90808 A14 1.92582 0.00001 -0.00002 0.00006 0.00004 1.92586 A15 1.94203 0.00000 -0.00001 0.00000 -0.00001 1.94202 A16 1.97217 -0.00000 0.00003 -0.00001 0.00002 1.97218 A17 1.85472 -0.00000 0.00002 -0.00003 -0.00000 1.85472 A18 1.91980 -0.00000 0.00003 -0.00002 0.00001 1.91980 A19 1.89952 0.00000 -0.00001 0.00002 0.00001 1.89953 A20 1.87189 0.00000 -0.00006 0.00004 -0.00002 1.87186 A21 1.94730 -0.00000 0.00001 -0.00003 -0.00002 1.94728 A22 1.89218 0.00001 0.00000 0.00002 0.00003 1.89221 A23 1.87714 -0.00000 -0.00001 0.00001 -0.00001 1.87713 A24 1.89559 -0.00001 -0.00002 -0.00003 -0.00005 1.89555 A25 1.94493 0.00000 0.00000 0.00002 0.00003 1.94496 A26 1.90572 0.00000 0.00001 0.00001 0.00002 1.90573 A27 2.14856 0.00000 -0.00005 0.00002 -0.00003 2.14853 A28 2.10567 -0.00000 0.00003 -0.00001 0.00001 2.10568 A29 2.02894 -0.00000 0.00002 -0.00001 0.00002 2.02896 A30 1.92545 -0.00000 -0.00002 0.00000 -0.00002 1.92543 A31 1.93099 -0.00000 -0.00001 -0.00001 -0.00002 1.93097 A32 1.91993 -0.00000 0.00001 -0.00002 -0.00001 1.91993 A33 1.89956 0.00000 -0.00000 0.00001 0.00001 1.89956 A34 1.89635 0.00000 0.00002 0.00001 0.00003 1.89638 A35 1.89079 0.00000 0.00000 0.00001 0.00001 1.89081 A36 1.98158 0.00000 0.00001 0.00000 0.00001 1.98159 A37 2.10837 0.00001 -0.00003 0.00003 0.00001 2.10838 A38 2.19285 -0.00001 0.00002 -0.00004 -0.00002 2.19283 A39 2.08307 0.00000 0.00000 0.00000 0.00001 2.08308 A40 2.04166 0.00000 0.00002 -0.00001 0.00002 2.04168 A41 2.15845 -0.00000 -0.00003 0.00000 -0.00002 2.15843 A42 2.13452 0.00000 -0.00001 0.00001 -0.00000 2.13452 A43 2.05598 -0.00000 -0.00001 -0.00000 -0.00002 2.05596 A44 2.09265 0.00000 0.00002 -0.00000 0.00002 2.09267 A45 2.00002 0.00000 -0.00001 0.00001 -0.00000 2.00002 A46 2.07696 0.00000 -0.00001 0.00000 -0.00000 2.07696 A47 2.20620 -0.00001 0.00002 -0.00001 0.00001 2.20621 A48 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 A49 2.11051 0.00001 0.00000 0.00002 0.00003 2.11053 A50 2.12388 -0.00001 -0.00000 -0.00003 -0.00004 2.12385 A51 2.06671 -0.00000 -0.00001 0.00000 -0.00001 2.06671 A52 2.12127 0.00000 0.00000 0.00000 0.00001 2.12128 A53 2.09520 -0.00000 0.00001 -0.00001 0.00000 2.09520 A54 1.92736 0.00001 -0.00001 0.00000 -0.00001 1.92735 A55 2.14419 -0.00000 0.00004 -0.00002 0.00003 2.14421 A56 2.21162 -0.00000 -0.00003 0.00001 -0.00002 2.21160 A57 1.92305 -0.00000 -0.00002 0.00000 -0.00002 1.92303 A58 2.10612 0.00000 -0.00001 -0.00001 -0.00002 2.10611 A59 2.25401 0.00000 0.00003 0.00001 0.00004 2.25405 A60 2.06912 -0.00000 -0.00002 -0.00000 -0.00002 2.06910 A61 2.08513 0.00000 0.00000 0.00001 0.00002 2.08515 A62 2.12893 -0.00000 0.00002 -0.00001 0.00001 2.12894 A63 2.12572 -0.00001 0.00003 -0.00000 0.00003 2.12574 A64 2.08546 0.00000 -0.00001 -0.00001 -0.00002 2.08545 A65 2.07201 0.00001 -0.00002 0.00001 -0.00001 2.07200 A66 2.00226 0.00001 -0.00000 -0.00000 -0.00001 2.00225 A67 2.12292 -0.00001 -0.00001 -0.00001 -0.00002 2.12291 A68 2.15799 -0.00000 0.00001 0.00001 0.00002 2.15802 A69 2.10989 -0.00000 0.00000 -0.00000 0.00000 2.10990 A70 2.10150 0.00000 0.00005 -0.00000 0.00004 2.10154 A71 2.07177 0.00000 -0.00005 0.00001 -0.00004 2.07173 A72 2.11042 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0.00006 0.00024 -3.11786 D61 1.06215 -0.00000 0.00020 0.00006 0.00026 1.06241 D62 -1.02628 0.00000 0.00020 0.00007 0.00026 -1.02602 D63 1.93435 -0.00000 0.00017 -0.00020 -0.00003 1.93432 D64 -1.23883 -0.00000 0.00014 -0.00009 0.00005 -1.23878 D65 -2.16689 -0.00000 0.00020 -0.00022 -0.00002 -2.16692 D66 0.94311 -0.00000 0.00017 -0.00011 0.00006 0.94317 D67 -0.10371 0.00000 0.00016 -0.00018 -0.00002 -0.10373 D68 3.00630 0.00000 0.00014 -0.00008 0.00006 3.00636 D69 -0.00064 -0.00000 -0.00003 0.00001 -0.00002 -0.00066 D70 -3.14128 0.00000 -0.00005 0.00003 -0.00002 -3.14130 D71 3.13567 -0.00000 0.00002 -0.00003 -0.00001 3.13566 D72 -0.00497 0.00000 0.00001 -0.00001 -0.00000 -0.00498 D73 3.14067 -0.00000 0.00004 -0.00002 0.00002 3.14069 D74 0.00752 -0.00000 0.00005 -0.00003 0.00002 0.00754 D75 0.00423 0.00000 -0.00001 0.00002 0.00000 0.00423 D76 -3.12893 -0.00000 -0.00001 0.00001 0.00000 -3.12893 D77 -3.13852 0.00000 -0.00002 0.00002 0.00000 -3.13852 D78 0.00310 0.00000 -0.00002 0.00002 -0.00000 0.00310 D79 0.00214 -0.00000 -0.00000 0.00000 0.00000 0.00214 D80 -3.13942 -0.00000 -0.00001 0.00000 -0.00000 -3.13942 D81 -0.00078 -0.00000 0.00001 -0.00001 0.00000 -0.00077 D82 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13221 -0.00000 0.00000 -0.00000 0.00000 3.13221 D84 -0.00806 0.00000 -0.00001 0.00000 -0.00001 -0.00807 D85 0.00095 0.00000 -0.00013 0.00017 0.00004 0.00099 D86 -3.13725 0.00000 -0.00044 0.00007 -0.00037 -3.13762 D87 3.13947 0.00000 0.00010 0.00003 0.00013 3.13960 D88 0.00127 -0.00000 -0.00021 -0.00006 -0.00028 0.00099 D89 -3.06306 -0.00000 -0.00279 -0.00011 -0.00290 -3.06596 D90 0.07909 -0.00000 -0.00277 -0.00011 -0.00288 0.07621 D91 0.08172 -0.00000 -0.00302 0.00003 -0.00299 0.07873 D92 -3.05931 -0.00000 -0.00301 0.00003 -0.00298 -3.06228 D93 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00007 -0.00000 0.00001 0.00000 0.00001 0.00008 D96 -3.13995 0.00000 0.00001 0.00000 0.00001 -3.13994 D97 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14085 D98 -0.00233 0.00000 -0.00001 -0.00000 -0.00001 -0.00234 D99 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13796 -0.00000 0.00001 -0.00001 0.00000 3.13796 D101 -3.13750 -0.00000 -0.00015 -0.00001 -0.00016 -3.13765 D102 0.01008 -0.00000 -0.00036 -0.00002 -0.00038 0.00970 D103 0.00354 -0.00000 -0.00017 -0.00001 -0.00017 0.00336 D104 -3.13208 -0.00000 -0.00038 -0.00002 -0.00039 -3.13247 D105 3.13825 0.00000 0.00011 0.00001 0.00012 3.13837 D106 -0.00148 0.00000 0.00009 0.00000 0.00009 -0.00139 D107 -0.00280 0.00000 0.00013 0.00001 0.00014 -0.00266 D108 3.14066 -0.00000 0.00011 0.00000 0.00011 3.14077 D109 -0.00186 0.00000 0.00009 0.00000 0.00009 -0.00177 D110 -3.14060 0.00000 -0.00002 0.00000 -0.00002 -3.14062 D111 3.13385 0.00000 0.00029 0.00001 0.00031 3.13416 D112 -0.00489 0.00000 0.00018 0.00001 0.00020 -0.00470 D113 0.00040 0.00000 -0.00002 -0.00000 -0.00002 0.00037 D114 -3.14009 -0.00000 -0.00005 -0.00001 -0.00006 -3.14015 D115 3.14010 0.00000 0.00000 0.00001 0.00001 3.14011 D116 -0.00039 0.00000 -0.00003 0.00000 -0.00002 -0.00041 D117 -0.00061 0.00000 0.00003 0.00001 0.00003 -0.00058 D118 -3.14117 0.00000 -0.00003 0.00000 -0.00003 -3.14120 D119 3.13815 0.00000 0.00013 0.00001 0.00014 3.13829 D120 -0.00241 0.00000 0.00008 0.00000 0.00008 -0.00234 D121 0.00133 -0.00000 -0.00006 -0.00001 -0.00006 0.00127 D122 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D123 -3.14136 0.00000 -0.00003 -0.00000 -0.00003 -3.14139 D124 -0.00080 0.00000 0.00003 0.00000 0.00003 -0.00077 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.010933 0.000006 NO RMS Displacement 0.001676 0.000004 NO Predicted change in Energy=-2.048989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750112 -1.718128 2.569866 2 9 0 -3.569059 -1.124073 1.740583 3 9 0 -7.011831 -1.113136 -1.427962 4 8 0 -0.871738 0.274708 -1.264656 5 7 0 -2.121521 2.042530 0.714272 6 7 0 1.547731 -1.021226 0.236634 7 7 0 -1.812951 2.737253 -0.403006 8 7 0 -3.472762 3.765827 0.723772 9 7 0 8.647547 0.959427 -1.665856 10 6 0 -1.559271 -0.215200 -0.140858 11 6 0 -0.888355 -1.566961 0.262726 12 6 0 -1.431511 0.803901 1.016299 13 6 0 -3.037346 -0.461342 -0.474470 14 6 0 -0.806880 -2.524352 -0.929446 15 6 0 0.476434 -1.387234 0.873020 16 6 0 -3.968884 -0.899570 0.468217 17 6 0 -3.518590 -0.256996 -1.770005 18 6 0 2.650097 -0.972471 1.061048 19 6 0 -5.304897 -1.125708 0.180091 20 6 0 -4.851005 -0.470431 -2.110664 21 6 0 -3.112270 2.667512 1.369586 22 6 0 2.403003 -1.319236 2.367119 23 6 0 -5.723373 -0.901690 -1.123329 24 6 0 3.945235 -0.566065 0.496162 25 6 0 -2.653586 3.758621 -0.353579 26 6 0 5.122773 -0.581797 1.259812 27 6 0 4.014884 -0.149096 -0.841720 28 6 0 6.332167 -0.190545 0.709814 29 6 0 5.219404 0.243891 -1.403335 30 6 0 6.387939 0.226209 -0.628858 31 6 0 7.633384 0.630261 -1.200687 32 1 0 -1.530643 -2.011118 1.029250 33 1 0 -0.372503 1.027015 1.169188 34 1 0 -1.852006 0.410637 1.941683 35 1 0 -0.151648 -2.115212 -1.699786 36 1 0 -1.797986 -2.688681 -1.359962 37 1 0 -0.407558 -3.489593 -0.607279 38 1 0 -1.064692 1.230783 -1.326506 39 1 0 -2.813713 0.071920 -2.525159 40 1 0 -5.990471 -1.464215 0.947694 41 1 0 -5.211181 -0.308411 -3.120313 42 1 0 -3.526800 2.297563 2.297055 43 1 0 3.086220 -1.358825 3.203426 44 1 0 -2.666488 4.520282 -1.121211 45 1 0 5.101961 -0.907305 2.294559 46 1 0 3.106310 -0.137153 -1.433053 47 1 0 7.236195 -0.207557 1.309095 48 1 0 5.261716 0.565802 -2.438495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438001 0.000000 3 F 8.751937 4.678939 0.000000 4 O 4.615773 4.273591 6.297103 0.000000 5 N 5.082525 3.629884 6.201816 2.933139 0.000000 6 N 2.562390 5.334227 8.720403 3.128442 4.803973 7 N 5.937818 4.752759 6.550144 2.773526 1.351356 8 N 7.163414 4.995428 6.399942 4.786135 2.189907 9 N 9.353081 12.852636 15.797729 9.552309 11.082010 10 C 3.865239 2.899158 5.673917 1.405572 2.478854 11 C 2.833783 3.092957 6.368778 2.392680 3.840966 12 C 3.678816 2.968296 6.386658 2.407518 1.449668 13 C 5.019197 2.372423 4.138901 2.419922 2.919113 14 C 3.914001 4.088945 6.382904 2.819806 5.028569 15 C 1.750337 4.145832 7.838606 3.024777 4.305560 16 C 5.230286 1.352471 3.591745 3.738193 3.482707 17 C 6.260288 3.616435 3.612852 2.746618 3.662138 18 C 2.538204 6.258006 9.978366 4.400872 5.654982 19 C 6.536446 2.334154 2.345125 4.868403 4.522938 20 C 7.405176 4.111294 2.355487 4.135882 4.663188 21 C 5.965946 3.836979 6.109513 4.205321 1.342245 22 C 1.712387 6.008008 10.153039 5.143382 5.874070 23 C 7.497485 3.590615 1.340758 4.994221 5.001855 24 C 3.979486 7.637052 11.138170 5.197174 6.607411 25 C 7.080006 5.391132 6.624396 4.017797 2.090064 26 C 4.704004 8.721991 12.440058 6.560541 7.724279 27 C 4.975894 8.070629 11.084290 4.923166 6.699239 28 C 6.078869 9.998411 13.545609 7.484066 8.743654 29 C 6.293681 9.433590 12.306308 6.092799 7.849111 30 C 6.767376 10.323725 13.490227 7.287627 8.804199 31 C 8.192157 11.714242 14.750369 8.512791 10.040903 32 H 2.767884 2.334091 6.073523 3.304718 4.108578 33 H 3.279935 3.895079 7.443528 2.595919 2.072989 34 H 3.420128 2.311719 6.348243 3.355594 2.059673 35 H 4.381869 4.949464 6.938310 2.533690 5.195661 36 H 4.783129 3.898471 5.447122 3.106234 5.176049 37 H 3.817399 4.593825 7.066645 3.849359 5.940417 38 H 5.212611 4.606977 6.393177 0.977311 2.437334 39 H 6.470271 4.494163 4.498043 2.324060 3.854393 40 H 6.937678 2.570527 2.609630 5.841213 5.226904 41 H 8.360769 5.195207 2.598841 4.755444 5.456827 42 H 5.873005 3.466849 6.136291 4.881299 2.131913 43 H 2.447017 6.818192 11.112188 6.188506 6.699677 44 H 8.013425 6.392436 7.121201 4.611573 3.131332 45 H 4.435293 8.691402 12.674521 7.053386 7.961001 46 H 4.906579 7.456978 10.165104 4.002856 6.057412 47 H 6.777952 10.852635 14.536773 8.520290 9.642798 48 H 7.117204 9.914785 12.428997 6.251552 8.162895 6 7 8 9 10 6 N 0.000000 7 N 5.082272 0.000000 8 N 6.954030 2.254455 0.000000 9 N 7.612480 10.685386 12.668390 0.000000 10 C 3.231972 2.974903 4.500845 10.386747 0.000000 11 C 2.496603 4.452453 5.943934 10.051642 1.562135 12 C 3.579784 2.428533 3.609056 10.430990 1.547223 13 C 4.673551 3.425677 4.415239 11.831092 1.535119 14 C 3.027098 5.382732 7.028970 10.102732 2.553458 15 C 1.298702 4.886810 6.494032 8.872418 2.558458 16 C 5.522814 4.316661 4.698657 12.929984 2.577900 17 C 5.502568 3.707211 4.733300 12.227241 2.548489 18 C 1.377405 5.985340 7.749492 6.865687 4.442614 19 C 6.853658 5.239862 5.251612 14.227649 3.868042 20 C 6.837910 4.736571 5.280101 13.581357 3.844580 21 C 6.050288 2.198904 1.324133 12.264778 3.606005 22 C 2.315009 6.473250 7.942485 7.775058 4.817516 23 C 7.398158 5.390007 5.501159 14.501084 4.333159 24 C 2.454089 6.699039 8.593241 5.395664 5.552341 25 C 6.391116 1.323746 1.353435 11.716364 4.127230 26 C 3.744451 7.866722 9.647403 4.833109 6.837103 27 C 2.830248 6.518216 8.593150 4.834211 5.618433 28 C 4.879012 8.726586 10.573065 3.511015 7.937194 29 C 4.215590 7.528049 9.616775 3.511848 6.910503 30 C 5.072749 8.579682 10.563707 2.592066 7.974405 31 C 6.467493 9.711279 11.699649 1.163297 9.292091 32 H 3.329341 4.967703 6.102314 10.939986 2.143664 33 H 2.958419 2.733422 4.160660 9.455334 2.160494 34 H 4.063943 3.303367 3.920135 11.115580 2.194161 35 H 2.799002 5.290366 7.175657 9.320965 2.832262 36 H 4.064892 5.509696 6.986237 11.068488 2.767907 37 H 3.260089 6.386741 7.988009 10.144422 3.502234 38 H 3.786781 1.918904 4.053257 9.721954 1.934228 39 H 5.276804 3.550923 4.963351 11.527643 2.709419 40 H 7.584612 6.076874 5.808816 15.065732 4.730805 41 H 7.580243 5.311101 5.865025 13.992398 4.714052 42 H 6.403949 3.228147 2.152659 12.872840 4.016039 43 H 3.358984 7.333899 8.685101 7.746778 5.837182 44 H 7.093075 2.103221 2.150172 11.873657 4.961029 45 H 4.108599 8.268958 9.890976 5.633893 7.126169 46 H 2.449206 5.789848 7.947914 5.653494 4.841850 47 H 5.845583 9.669034 11.437313 3.493437 8.914182 48 H 4.844446 7.675241 9.825029 3.495106 7.239818 11 12 13 14 15 11 C 0.000000 12 C 2.546346 0.000000 13 C 2.526661 2.530205 0.000000 14 C 1.531179 3.905554 3.072132 0.000000 15 C 1.505792 2.908926 3.875520 2.487732 0.000000 16 C 3.158685 3.104910 1.395874 3.819902 4.490270 17 C 3.572973 3.639353 1.397056 3.633293 4.921710 18 C 3.675783 4.451631 5.913212 4.280314 2.220854 19 C 4.439299 4.407466 2.451860 4.839363 5.828579 20 C 4.747415 4.805701 2.442657 4.687091 6.174504 21 C 4.909348 2.534326 3.632614 6.128280 5.437493 22 C 3.914445 4.586494 6.197420 4.756364 2.438981 23 C 5.073572 5.089904 2.798154 5.180978 6.531368 24 C 4.941648 5.572859 7.050500 5.333839 3.584540 25 C 5.644263 3.478564 4.239101 6.574017 6.146657 26 C 6.172389 6.703588 8.343248 6.612650 4.731469 27 C 5.222250 5.832980 7.068686 5.375773 4.122372 28 C 7.364126 7.833106 9.447944 7.687640 5.978989 29 C 6.584806 7.099501 8.338709 6.648596 5.508006 30 C 7.546843 8.011496 9.451591 7.708524 6.309099 31 C 8.921289 9.333675 10.750976 9.014610 7.719617 32 H 1.094243 2.816794 2.633085 2.150287 2.107604 33 H 2.795798 1.093002 3.466729 4.147909 2.576238 34 H 2.767384 1.089866 2.828989 4.236724 3.129858 35 H 2.166741 4.187647 3.544565 1.090939 2.746592 36 H 2.172280 4.240171 2.698360 1.092996 3.442812 37 H 2.164390 4.703039 4.012945 1.093133 2.718941 38 H 3.222441 2.409464 2.735072 3.784860 3.750599 39 H 3.763673 3.871460 2.130659 3.648877 4.949930 40 H 5.148915 5.092462 3.427718 5.614015 6.467794 41 H 5.631671 5.712679 3.427744 5.395198 7.032746 42 H 5.102395 2.874300 3.941127 6.407741 5.624187 43 H 4.948564 5.465418 7.199337 5.796145 3.498940 44 H 6.490884 4.461570 5.037102 7.288470 6.982382 45 H 6.359826 6.873750 8.608992 6.922676 4.862778 46 H 4.569176 5.241825 6.226435 4.611441 3.714421 47 H 8.303685 8.731432 10.430300 8.664274 6.875767 48 H 7.047599 7.536019 8.589928 6.975252 6.138356 16 17 18 19 20 16 C 0.000000 17 C 2.371773 0.000000 18 C 6.645876 6.824915 0.000000 19 C 1.385311 2.783600 8.005092 0.000000 20 C 2.759153 1.391737 8.159555 2.425482 0.000000 21 C 3.777609 4.309858 6.822722 4.539937 4.998202 22 C 6.662049 7.301330 1.373726 8.014504 8.566893 23 C 2.368809 2.386397 8.653988 1.387158 1.386305 24 C 7.921192 7.806390 1.470254 9.272435 9.174886 25 C 4.909593 4.345075 7.246617 5.583093 5.079457 26 C 9.131584 9.162883 2.511227 10.497520 10.528473 27 C 8.125250 7.591218 2.482160 9.426356 8.962001 28 C 10.328249 10.158313 3.780531 11.686590 11.536757 29 C 9.446420 8.760015 3.762189 10.730515 10.120460 30 C 10.475434 9.983737 4.273649 11.798495 11.357593 31 C 11.821093 11.201690 5.702399 13.129702 12.565808 32 H 2.737757 3.855478 4.307944 3.968629 4.822612 33 H 4.139692 4.492817 3.625706 5.471841 5.749500 34 H 2.892908 4.123089 4.791391 4.169655 5.117792 35 H 4.555141 3.846323 4.096075 5.573960 4.995807 36 H 3.354989 3.006943 5.347159 4.136795 3.847741 37 H 4.532984 4.634666 4.297496 5.494709 5.578505 38 H 4.024148 2.903755 4.935018 5.079589 4.224358 39 H 3.352389 1.084110 6.618523 3.867646 2.148606 40 H 2.153030 3.866971 8.655292 1.083427 3.411678 41 H 3.843217 2.165834 8.928854 3.401385 1.084144 42 H 3.709684 4.802793 7.097527 4.400223 5.370596 43 H 7.580684 8.341016 2.220192 8.922205 9.593140 44 H 5.796319 4.895855 7.949759 6.366458 5.536998 45 H 9.252882 9.552879 2.745439 10.621741 10.893043 46 H 7.365764 6.634546 2.669537 8.621362 7.993065 47 H 11.257875 11.186988 4.656062 12.625238 12.564404 48 H 9.787761 8.844074 4.629648 11.016874 10.170958 21 22 23 24 25 21 C 0.000000 22 C 6.878043 0.000000 23 C 5.076582 8.854127 0.000000 24 C 7.811996 2.538942 9.809046 0.000000 25 C 2.090505 7.665242 5.633348 7.935327 0.000000 26 C 8.853586 3.027721 11.109481 1.403568 9.050636 27 C 7.976182 3.776776 9.771354 1.403084 7.744484 28 C 9.889448 4.411228 12.214835 2.425717 9.872714 29 C 9.109326 4.959013 11.006141 2.426443 8.685579 30 C 10.010380 5.219578 12.173764 2.803599 9.710967 31 C 11.235024 6.624701 13.444546 4.232367 10.785452 32 H 4.950449 4.212145 4.841840 5.688374 6.038469 33 H 3.199643 3.826665 6.132483 4.651207 3.870896 34 H 2.647460 4.612869 5.109206 6.054047 4.137603 35 H 6.407868 4.868217 5.731410 4.899642 6.524866 36 H 6.153582 5.780556 4.319491 6.398069 6.581228 37 H 7.009522 4.632143 5.934765 5.358303 7.592471 38 H 3.677728 5.671894 5.127576 5.625847 3.140245 39 H 4.689912 7.285865 3.373302 7.430935 4.281725 40 H 5.053038 8.513883 2.162617 9.986432 6.332940 41 H 5.781067 9.439782 2.145290 9.848108 5.544083 42 H 1.081155 6.946129 5.172928 8.202128 3.150088 43 H 7.615486 1.080629 9.825411 2.948839 8.472657 44 H 3.136168 8.483406 6.224334 8.497160 1.081458 45 H 9.006025 2.731177 11.352086 2.165338 9.430377 46 H 7.375071 4.041445 8.868131 2.147006 7.036954 47 H 10.740596 5.070995 13.204124 3.408783 10.784378 48 H 9.436223 5.900808 11.160438 3.409759 8.785953 26 27 28 29 30 26 C 0.000000 27 C 2.414764 0.000000 28 C 1.384995 2.789046 0.000000 29 C 2.789884 1.385900 2.427421 0.000000 30 C 2.412591 2.411961 1.403152 1.401999 0.000000 31 C 3.718375 3.718843 2.452937 2.453089 1.428769 32 H 6.809116 6.141704 8.077147 7.521015 8.393979 33 H 5.726651 4.967509 6.829793 6.204883 7.041152 34 H 7.077952 6.517747 8.298169 7.824435 8.633561 35 H 6.239398 4.686349 7.179858 5.873793 7.028181 36 H 7.694093 6.364552 8.753516 7.605631 8.720118 37 H 6.521186 5.547240 7.618553 6.799655 7.745091 38 H 6.946884 5.285941 7.802582 6.361581 7.552323 39 H 8.817094 7.036515 9.704692 8.112893 9.396284 40 H 11.152590 10.248838 12.390570 11.580426 12.592382 41 H 11.227236 9.504611 12.162756 10.585374 11.875720 42 H 9.175058 8.527312 10.291222 9.716303 10.542937 43 H 2.920437 4.323085 4.256660 5.323666 5.300951 44 H 9.611091 8.156099 10.320869 8.975211 10.033151 45 H 1.084937 3.404830 2.130392 3.874722 3.388946 46 H 3.393428 1.084123 3.873097 2.147380 3.398212 47 H 2.146867 3.873792 1.084755 3.410063 2.159479 48 H 3.874760 2.148339 3.410245 1.084883 2.158353 31 32 33 34 35 31 C 0.000000 32 H 9.794329 0.000000 33 H 8.358704 3.254400 0.000000 34 H 9.994765 2.607816 1.779213 0.000000 35 H 8.270032 3.059428 4.260677 4.746728 0.000000 36 H 9.999574 2.497779 4.715400 4.528747 1.776169 37 H 9.054396 2.474961 4.853535 4.878056 1.774256 38 H 8.719689 4.034430 2.597910 3.460284 3.488362 39 H 10.545511 4.314990 4.529891 4.581734 3.542792 40 H 13.950333 4.493976 6.149541 4.650804 6.443974 41 H 13.021095 5.802107 6.602725 6.117589 5.557094 42 H 11.813712 4.914947 3.582732 2.547885 6.843901 43 H 6.635463 5.144700 4.668310 5.395281 5.924305 44 H 11.010266 6.969492 4.765629 5.189787 7.119617 45 H 4.581370 6.841845 5.914204 7.086547 6.709265 46 H 4.597533 5.574587 4.497675 6.022775 3.820753 47 H 2.675576 8.954808 7.709476 9.131140 8.201995 48 H 2.676029 8.049964 6.706155 8.355541 6.085888 36 37 38 39 40 36 H 0.000000 37 H 1.772366 0.000000 38 H 3.987611 4.819861 0.000000 39 H 3.163906 4.706614 2.416363 0.000000 40 H 4.939790 6.139138 6.057912 4.950981 0.000000 41 H 4.518232 6.285702 4.772864 2.499342 4.300216 42 H 6.420686 7.187211 4.508902 5.358706 4.694830 43 H 6.815312 5.591791 6.667565 8.347030 9.353382 44 H 7.265016 8.338165 3.664519 4.666977 7.151464 45 H 8.008626 6.741193 7.463990 9.319145 11.187773 46 H 5.528811 4.926259 4.390884 6.023544 9.496340 47 H 9.741471 8.536463 8.827227 10.760123 13.291143 48 H 7.848203 7.206959 6.457721 8.090982 11.924721 41 42 43 44 45 41 H 0.000000 42 H 6.243086 0.000000 43 H 10.485222 7.610697 0.000000 44 H 5.812757 4.167152 9.293010 0.000000 45 H 11.663636 9.204711 2.256795 10.073480 0.000000 46 H 8.488629 7.989975 4.794770 7.423891 4.297773 47 H 13.212380 11.094762 4.704912 11.239305 2.452700 48 H 10.531415 10.132248 6.345726 8.957097 4.959573 46 47 48 46 H 0.000000 47 H 4.957850 0.000000 48 H 2.480088 4.305935 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739427 0.0624714 0.0595240 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9809418031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000002 -0.000060 0.000015 Rot= 1.000000 -0.000057 -0.000005 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3158 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2406 720. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774325 A.U. after 7 cycles NFock= 7 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 0.000004526 -0.000001092 0.000009661 2 9 0.000003251 -0.000002410 -0.000001739 3 9 0.000012839 0.000002618 0.000003747 4 8 0.000008140 -0.000000989 0.000002613 5 7 0.000015346 -0.000010576 -0.000013499 6 7 0.000002263 -0.000001523 -0.000013478 7 7 0.000003755 -0.000004867 0.000007279 8 7 -0.000024113 -0.000003153 0.000005169 9 7 0.000011734 0.000006403 -0.000006809 10 6 -0.000005553 0.000011723 -0.000010830 11 6 -0.000000997 -0.000013462 -0.000001138 12 6 -0.000005797 -0.000001043 0.000015022 13 6 0.000004359 -0.000001780 0.000013221 14 6 0.000001282 0.000001399 -0.000004192 15 6 -0.000005882 0.000001489 -0.000001697 16 6 -0.000009295 0.000000073 -0.000007822 17 6 -0.000005166 -0.000000904 -0.000005478 18 6 -0.000003075 -0.000000595 0.000001281 19 6 0.000017525 -0.000001007 0.000013313 20 6 0.000007967 0.000004808 0.000001011 21 6 -0.000001603 0.000017919 0.000007818 22 6 0.000001171 -0.000003794 -0.000006147 23 6 -0.000023911 -0.000000281 -0.000010342 24 6 0.000000634 0.000001704 0.000002100 25 6 0.000007547 -0.000002063 0.000019615 26 6 -0.000001069 -0.000005980 0.000007239 27 6 0.000002459 0.000003601 -0.000010159 28 6 0.000012063 -0.000000183 0.000004359 29 6 -0.000006012 0.000002929 -0.000008095 30 6 0.000001300 0.000002562 -0.000004431 31 6 -0.000018969 -0.000005649 0.000010691 32 1 -0.000003823 0.000003301 -0.000004290 33 1 0.000000555 -0.000004841 -0.000000661 34 1 0.000003000 0.000002611 -0.000000798 35 1 0.000001045 0.000001690 -0.000004099 36 1 0.000002766 0.000002062 -0.000000923 37 1 -0.000000802 0.000002691 -0.000002594 38 1 -0.000006739 -0.000001062 -0.000001563 39 1 -0.000001534 0.000003408 0.000000632 40 1 -0.000003645 -0.000001245 -0.000002417 41 1 -0.000001859 0.000003473 -0.000000611 42 1 0.000004863 -0.000003275 0.000001279 43 1 -0.000000620 -0.000005582 -0.000001214 44 1 0.000000708 -0.000001427 0.000006386 45 1 0.000000082 -0.000000558 -0.000006700 46 1 0.000000950 0.000001578 0.000001150 47 1 -0.000000997 -0.000001475 -0.000002352 48 1 -0.000000669 0.000002770 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024113 RMS 0.000006885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014239 RMS 0.000003778 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= -2.08D-08 DEPred=-2.05D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.12D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00026 0.00224 0.00335 0.00441 0.00560 Eigenvalues --- 0.00759 0.00977 0.01299 0.01350 0.01496 Eigenvalues --- 0.01773 0.01797 0.01855 0.02046 0.02058 Eigenvalues --- 0.02064 0.02124 0.02131 0.02162 0.02164 Eigenvalues --- 0.02171 0.02172 0.02186 0.02203 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02270 0.02280 Eigenvalues --- 0.02431 0.02458 0.02507 0.02904 0.03865 Eigenvalues --- 0.04501 0.04846 0.05030 0.05426 0.05607 Eigenvalues --- 0.05686 0.05747 0.05941 0.06034 0.06557 Eigenvalues --- 0.06809 0.08182 0.08639 0.09356 0.12625 Eigenvalues --- 0.14700 0.15767 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16069 0.16121 0.16256 0.16482 0.17169 Eigenvalues --- 0.17766 0.18929 0.20176 0.22005 0.22257 Eigenvalues --- 0.22663 0.22929 0.23432 0.23967 0.24043 Eigenvalues --- 0.24415 0.24634 0.24829 0.24979 0.25009 Eigenvalues --- 0.25207 0.25410 0.25849 0.26150 0.26503 Eigenvalues --- 0.27031 0.27856 0.28593 0.29422 0.31081 Eigenvalues --- 0.31817 0.32991 0.33566 0.34106 0.34447 Eigenvalues --- 0.34479 0.34518 0.34604 0.34816 0.35172 Eigenvalues --- 0.35398 0.35401 0.35476 0.35492 0.35537 Eigenvalues --- 0.35610 0.35675 0.35836 0.35897 0.36078 Eigenvalues --- 0.37233 0.40802 0.41518 0.41758 0.42368 Eigenvalues --- 0.42855 0.43647 0.45011 0.45612 0.46316 Eigenvalues --- 0.46650 0.47033 0.47325 0.47513 0.47583 Eigenvalues --- 0.48051 0.48674 0.49024 0.50281 0.52484 Eigenvalues --- 0.53205 0.53930 0.55830 0.57457 0.61891 Eigenvalues --- 0.63604 0.68983 1.28139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.26410230D-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: 1.04575 0.15162 -0.19738 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056661 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30766 0.00001 -0.00003 0.00000 -0.00002 3.30763 R2 3.23594 -0.00000 0.00001 0.00000 0.00001 3.23595 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00001 2.55579 R4 2.53367 -0.00001 0.00000 -0.00002 -0.00002 2.53365 R5 2.65615 0.00000 0.00001 0.00000 0.00002 2.65616 R6 1.84685 -0.00000 0.00000 -0.00000 0.00000 1.84685 R7 2.55369 -0.00001 0.00001 -0.00001 0.00000 2.55369 R8 2.73948 -0.00001 -0.00000 -0.00001 -0.00001 2.73946 R9 2.53648 0.00001 -0.00000 0.00001 0.00001 2.53649 R10 2.45419 0.00001 0.00000 0.00001 0.00001 2.45420 R11 2.60292 0.00000 -0.00001 -0.00000 -0.00001 2.60291 R12 2.50152 0.00000 0.00000 0.00000 0.00001 2.50152 R13 2.50225 -0.00001 -0.00000 -0.00001 -0.00001 2.50224 R14 2.55762 0.00000 -0.00001 0.00000 -0.00001 2.55762 R15 2.19831 0.00001 -0.00000 0.00001 0.00000 2.19832 R16 2.95201 0.00000 -0.00000 0.00001 0.00001 2.95202 R17 2.92383 0.00001 -0.00000 0.00003 0.00003 2.92385 R18 2.90095 -0.00000 0.00000 -0.00000 0.00000 2.90096 R19 2.89351 -0.00000 0.00001 0.00000 0.00001 2.89351 R20 2.84553 -0.00000 0.00000 0.00000 0.00001 2.84554 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05955 -0.00000 0.00000 -0.00001 -0.00001 2.05954 R24 2.63782 -0.00000 0.00001 0.00000 0.00001 2.63783 R25 2.64005 0.00001 -0.00001 0.00000 -0.00000 2.64005 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06546 -0.00000 0.00000 -0.00001 -0.00001 2.06546 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61786 -0.00001 -0.00000 -0.00002 -0.00002 2.61784 R30 2.63000 -0.00000 0.00001 0.00000 0.00001 2.63001 R31 2.04867 -0.00000 0.00000 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2.05013 -0.00000 0.00000 -0.00000 0.00000 2.05013 R51 2.69998 -0.00001 -0.00000 -0.00001 -0.00001 2.69997 A1 1.56290 -0.00000 0.00000 0.00000 0.00000 1.56291 A2 1.87025 -0.00000 -0.00000 -0.00002 -0.00003 1.87022 A3 2.09766 0.00001 -0.00000 0.00002 0.00002 2.09768 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27504 -0.00001 0.00000 -0.00002 -0.00002 2.27501 A6 1.95721 -0.00001 0.00000 -0.00001 -0.00001 1.95721 A7 1.79341 -0.00001 -0.00000 -0.00001 -0.00001 1.79340 A8 1.79163 -0.00001 0.00001 -0.00001 -0.00001 1.79162 A9 1.87348 0.00000 -0.00000 -0.00001 -0.00001 1.87348 A10 1.90498 0.00000 -0.00001 0.00001 0.00000 1.90498 A11 1.93168 -0.00000 0.00000 0.00002 0.00002 1.93170 A12 1.91907 -0.00001 0.00001 -0.00004 -0.00003 1.91904 A13 1.90808 -0.00000 0.00000 -0.00002 -0.00001 1.90807 A14 1.92586 0.00000 -0.00000 0.00003 0.00003 1.92588 A15 1.94202 0.00001 -0.00000 0.00003 0.00002 1.94205 A16 1.97218 -0.00000 0.00001 -0.00003 -0.00002 1.97217 A17 1.85472 -0.00000 0.00001 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003565 0.000006 NO RMS Displacement 0.000567 0.000004 NO Predicted change in Energy=-1.100112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749997 -1.717987 2.569693 2 9 0 -3.568892 -1.123942 1.740560 3 9 0 -7.011898 -1.113069 -1.427726 4 8 0 -0.871784 0.274908 -1.264803 5 7 0 -2.121532 2.042515 0.714499 6 7 0 1.547768 -1.021174 0.236489 7 7 0 -1.813143 2.737462 -0.402689 8 7 0 -3.473204 3.765481 0.724248 9 7 0 8.647803 0.958931 -1.665733 10 6 0 -1.559264 -0.215094 -0.141004 11 6 0 -0.888317 -1.566890 0.262427 12 6 0 -1.431400 0.803896 1.016257 13 6 0 -3.037360 -0.461230 -0.474535 14 6 0 -0.806717 -2.524132 -0.929859 15 6 0 0.476429 -1.387167 0.872828 16 6 0 -3.968828 -0.899458 0.468229 17 6 0 -3.518692 -0.256903 -1.770037 18 6 0 2.650082 -0.972408 1.060966 19 6 0 -5.304849 -1.125606 0.180200 20 6 0 -4.851133 -0.470352 -2.110603 21 6 0 -3.112374 2.667216 1.369954 22 6 0 2.402925 -1.319189 2.367023 23 6 0 -5.723426 -0.901604 -1.123203 24 6 0 3.945277 -0.566062 0.496145 25 6 0 -2.654009 3.758636 -0.353088 26 6 0 5.122602 -0.580907 1.260146 27 6 0 4.015190 -0.150071 -0.842037 28 6 0 6.332055 -0.189792 0.710185 29 6 0 5.219769 0.242779 -1.403613 30 6 0 6.388093 0.225952 -0.628797 31 6 0 7.633598 0.629862 -1.200579 32 1 0 -1.530640 -2.011146 1.028863 33 1 0 -0.372375 1.027034 1.168988 34 1 0 -1.851720 0.410519 1.941669 35 1 0 -0.151370 -2.114913 -1.700060 36 1 0 -1.797771 -2.688370 -1.360521 37 1 0 -0.407475 -3.489422 -0.607751 38 1 0 -1.064975 1.230933 -1.326703 39 1 0 -2.813867 0.072011 -2.525241 40 1 0 -5.990390 -1.464111 0.947836 41 1 0 -5.211383 -0.308348 -3.120229 42 1 0 -3.526761 2.297075 2.297408 43 1 0 3.086111 -1.358900 3.203347 44 1 0 -2.667111 4.520379 -1.120635 45 1 0 5.101571 -0.905546 2.295158 46 1 0 3.106775 -0.138792 -1.433620 47 1 0 7.235918 -0.206104 1.309733 48 1 0 5.262291 0.563916 -2.439006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437697 0.000000 3 F 8.751702 4.678936 0.000000 4 O 4.615752 4.273568 6.297144 0.000000 5 N 5.082204 3.629614 6.201815 2.933247 0.000000 6 N 2.562387 5.334135 8.720432 3.128568 4.804003 7 N 5.937657 4.752538 6.550140 2.773728 1.351357 8 N 7.163065 4.994848 6.399500 4.786210 2.189914 9 N 9.353077 12.852580 15.797976 9.552547 11.082339 10 C 3.865133 2.899119 5.673907 1.405580 2.478876 11 C 2.833793 3.092986 6.368737 2.392681 3.840962 12 C 3.678526 2.968173 6.386686 2.407536 1.449661 13 C 5.019047 2.372417 4.138891 2.419946 2.919123 14 C 3.914090 4.089166 6.383043 2.819760 5.028609 15 C 1.750324 4.145705 7.838540 3.024837 4.305483 16 C 5.230053 1.352467 3.591733 3.738211 3.482579 17 C 6.260171 3.616431 3.612849 2.746672 3.662281 18 C 2.538202 6.257831 9.978337 4.400970 5.654918 19 C 6.536188 2.334154 2.345122 4.868423 4.522828 20 C 7.405027 4.111299 2.355485 4.135941 4.663306 21 C 5.965508 3.836488 6.109325 4.205392 1.342252 22 C 1.712392 6.007760 10.152905 5.143445 5.873891 23 C 7.497278 3.590625 1.340750 4.994263 5.001862 24 C 3.979491 7.636920 11.138230 5.197331 6.607460 25 C 7.079782 5.390728 6.624164 4.017949 2.090059 26 C 4.703992 8.721683 12.440013 6.560522 7.723830 27 C 4.975917 8.070721 11.084542 4.923602 6.699970 28 C 6.078858 9.998153 13.545633 7.484104 8.743360 29 C 6.293698 9.433680 12.306607 6.093219 7.849851 30 C 6.767375 10.323644 13.490405 7.287848 8.804435 31 C 8.192150 11.714176 14.750592 8.513028 10.041199 32 H 2.767924 2.334120 6.073348 3.304699 4.108545 33 H 3.279761 3.895012 7.443536 2.595851 2.072996 34 H 3.419632 2.311644 6.348352 3.355611 2.059648 35 H 4.381872 4.949681 6.938638 2.533711 5.195752 36 H 4.783236 3.898847 5.447312 3.106064 5.176080 37 H 3.817575 4.593977 7.066669 3.849349 5.940426 38 H 5.212692 4.606859 6.393000 0.977312 2.437517 39 H 6.470207 4.494154 4.498045 2.324125 3.854625 40 H 6.937413 2.570560 2.609598 5.841240 5.226751 41 H 8.360643 5.195214 2.598845 4.755514 5.457003 42 H 5.872438 3.466297 6.136112 4.881332 2.131917 43 H 2.447016 6.817918 11.112022 6.188588 6.699517 44 H 8.013261 6.392026 7.120899 4.611724 3.131323 45 H 4.435271 8.690927 12.674346 7.053210 7.960073 46 H 4.906606 7.457243 10.165470 4.003571 6.058689 47 H 6.777939 10.852279 14.536730 8.520237 9.642223 48 H 7.117228 9.915010 12.429428 6.252132 8.164049 6 7 8 9 10 6 N 0.000000 7 N 5.082481 0.000000 8 N 6.954145 2.254465 0.000000 9 N 7.612474 10.685964 12.669156 0.000000 10 C 3.232014 2.974982 4.500755 10.386884 0.000000 11 C 2.496595 4.452541 5.943828 10.051624 1.562139 12 C 3.579715 2.428541 3.609046 10.431080 1.547237 13 C 4.673595 3.425711 4.414988 11.831265 1.535119 14 C 3.027020 5.382858 7.028901 10.102533 2.553484 15 C 1.298709 4.886885 6.493955 8.872419 2.558448 16 C 5.522803 4.316557 4.698175 12.930072 2.577890 17 C 5.502661 3.707393 4.733192 12.227540 2.548501 18 C 1.377402 5.985465 7.749554 6.865684 4.442617 19 C 6.853644 5.239758 5.251061 14.227763 3.868024 20 C 6.837995 4.736710 5.279900 13.581680 3.844591 21 C 6.050280 2.198909 1.324129 12.265210 3.605946 22 C 2.315012 6.473249 7.942384 7.775053 4.817486 23 C 7.398197 5.390014 5.500750 14.501315 4.333157 24 C 2.454098 6.699297 8.593495 5.395652 5.552397 25 C 6.391331 1.323750 1.353432 11.717181 4.127224 26 C 3.744482 7.866457 9.647079 4.833105 6.836986 27 C 2.830232 6.519228 8.594233 4.834196 5.618739 28 C 4.879035 8.726486 10.572960 3.511016 7.937133 29 C 4.215579 7.529086 9.617952 3.511836 6.910798 30 C 5.072750 8.580156 10.564288 2.592061 7.974519 31 C 6.467489 9.711824 11.700347 1.163299 9.292221 32 H 3.329338 4.967738 6.102111 10.939968 2.143644 33 H 2.958320 2.733413 4.160772 9.455362 2.160478 34 H 4.063730 3.303356 3.920088 11.115488 2.194184 35 H 2.798849 5.290576 7.175714 9.320683 2.832337 36 H 4.064802 5.509749 6.986095 11.068242 2.767888 37 H 3.260056 6.386865 7.987899 10.144221 3.502242 38 H 3.787081 1.919163 4.053381 9.722498 1.934218 39 H 5.276937 3.551240 4.963429 11.528021 2.709436 40 H 7.584592 6.076720 5.808170 15.065807 4.730802 41 H 7.580356 5.311310 5.864926 13.992805 4.714070 42 H 6.403828 3.228150 2.152653 12.873116 4.015954 43 H 3.358988 7.333918 8.685034 7.746786 5.837164 44 H 7.093363 2.103212 2.150174 11.874692 4.961018 45 H 4.108650 8.268201 9.890046 5.633887 7.125892 46 H 2.449156 5.791480 7.949582 5.653482 4.842376 47 H 5.845618 9.668634 11.436851 3.493440 8.914031 48 H 4.844426 7.676760 9.826752 3.495093 7.240255 11 12 13 14 15 11 C 0.000000 12 C 2.546335 0.000000 13 C 2.526654 2.530239 0.000000 14 C 1.531182 3.905556 3.072239 0.000000 15 C 1.505796 2.908804 3.875494 2.487736 0.000000 16 C 3.158697 3.104882 1.395880 3.820100 4.490197 17 C 3.572933 3.639440 1.397053 3.633323 4.921710 18 C 3.675777 4.451488 5.913210 4.280267 2.220853 19 C 4.439284 4.407446 2.451853 4.839555 5.828492 20 C 4.747376 4.805781 2.442657 4.687160 6.174490 21 C 4.909246 2.534312 3.632484 6.128237 5.437340 22 C 3.914454 4.586296 6.197358 4.756377 2.438981 23 C 5.073544 5.089942 2.798151 5.181120 6.531318 24 C 4.941651 5.572787 7.050562 5.333758 3.584552 25 C 5.644267 3.478558 4.238983 6.574065 6.146691 26 C 6.172419 6.703141 8.343165 6.612796 4.731489 27 C 5.222222 5.833408 7.068970 5.375376 4.122378 28 C 7.364147 7.832773 9.447919 7.687714 5.979006 29 C 6.584779 7.099907 8.339004 6.648216 5.508011 30 C 7.546834 8.011535 9.451729 7.708365 6.309105 31 C 8.921275 9.333748 10.751138 9.014427 7.719618 32 H 1.094242 2.816819 2.632992 2.150305 2.107610 33 H 2.795798 1.093001 3.466734 4.147842 2.576149 34 H 2.767335 1.089863 2.829086 4.236730 3.129596 35 H 2.166743 4.187636 3.544787 1.090939 2.746542 36 H 2.172277 4.240191 2.698463 1.092992 3.442813 37 H 2.164383 4.703021 4.012978 1.093130 2.718985 38 H 3.222477 2.409583 2.734942 3.784798 3.750775 39 H 3.763619 3.871573 2.130655 3.648815 4.949962 40 H 5.148931 5.092438 3.427725 5.614254 6.467712 41 H 5.631624 5.712782 3.427747 5.395229 7.032749 42 H 5.102230 2.874277 3.940993 6.407646 5.623931 43 H 4.948570 5.465249 7.199272 5.796142 3.498936 44 H 6.490901 4.461561 5.036959 7.288524 6.982466 45 H 6.359885 6.872954 8.608764 6.923036 4.862810 46 H 4.569114 5.242670 6.226894 4.610753 3.714413 47 H 8.303721 8.730901 10.430194 8.664468 6.875790 48 H 7.047556 7.536705 8.590359 6.974698 6.138358 16 17 18 19 20 16 C 0.000000 17 C 2.371780 0.000000 18 C 6.645797 6.824976 0.000000 19 C 1.385300 2.783600 8.005007 0.000000 20 C 2.759161 1.391741 8.159603 2.425488 0.000000 21 C 3.777272 4.309886 6.822626 4.539599 4.998189 22 C 6.661894 7.301320 1.373728 8.014328 8.566856 23 C 2.368813 2.386396 8.653972 1.387171 1.386302 24 C 7.921174 7.806536 1.470263 9.272419 9.175027 25 C 4.909293 4.345110 7.246772 5.582757 5.079424 26 C 9.131413 9.162912 2.511235 10.497367 10.528511 27 C 8.125449 7.591573 2.482172 9.426546 8.962340 28 C 10.328134 10.158407 3.780537 11.686495 11.536865 29 C 9.446630 8.760403 3.762197 10.730728 10.120843 30 C 10.475487 9.983986 4.273651 11.798563 11.357852 31 C 11.821169 11.201974 5.702394 13.129800 12.566110 32 H 2.737685 3.855329 4.307950 3.968509 4.822444 33 H 4.139675 4.492848 3.625559 5.471825 5.749535 34 H 2.892959 4.123228 4.791069 4.169719 5.117941 35 H 4.555413 3.846551 4.095938 5.574267 4.996088 36 H 3.355297 3.006876 5.347104 4.137106 3.847759 37 H 4.533088 4.634626 4.297514 5.494795 5.578481 38 H 4.024017 2.903607 4.935314 5.079426 4.224200 39 H 3.352395 1.084110 6.618642 3.867646 2.148612 40 H 2.153037 3.866972 8.655190 1.083428 3.411673 41 H 3.843227 2.165841 8.928941 3.401394 1.084145 42 H 3.709332 4.802810 7.097302 4.399876 5.370584 43 H 7.580509 8.341005 2.220201 8.921998 9.593092 44 H 5.795998 4.895849 7.950008 6.366080 5.536910 45 H 9.252559 9.552774 2.745451 10.621443 10.892954 46 H 7.366125 6.635054 2.669540 8.621696 7.993531 47 H 11.257673 11.187011 4.656072 12.625061 12.564447 48 H 9.788107 8.844599 4.629658 11.017222 10.171475 21 22 23 24 25 21 C 0.000000 22 C 6.877798 0.000000 23 C 5.076406 8.854018 0.000000 24 C 7.812047 2.538944 9.809113 0.000000 25 C 2.090495 7.665240 5.633137 7.935666 0.000000 26 C 8.853089 3.027685 11.109434 1.403571 9.050405 27 C 7.976978 3.776811 9.771617 1.403092 7.745662 28 C 9.889137 4.411203 12.214852 2.425716 9.872689 29 C 9.110169 4.959037 11.006442 2.426445 8.686843 30 C 10.010677 5.219575 12.173936 2.803592 9.711617 31 C 11.235407 6.624691 13.444756 4.232354 10.786211 32 H 4.950282 4.212174 4.841687 5.688385 6.038388 33 H 3.199716 3.826531 6.132498 4.651106 3.870946 34 H 2.647411 4.612464 5.109326 6.053794 4.137567 35 H 6.407908 4.868137 5.731727 4.899467 6.525038 36 H 6.153534 5.780578 4.319678 6.397969 6.581182 37 H 7.009422 4.632229 5.934798 5.358272 7.592504 38 H 3.677868 5.672131 5.127406 5.626241 3.140420 39 H 4.690068 7.285918 3.373302 7.431147 4.281940 40 H 5.052625 8.513685 2.162611 9.986391 6.332529 41 H 5.781139 9.439779 2.145287 9.848300 5.544150 42 H 1.081153 6.945747 5.172761 8.202040 3.150077 43 H 7.615258 1.080628 9.825278 2.948848 8.472684 44 H 3.136160 8.483489 6.224063 8.497619 1.081458 45 H 9.004972 2.731109 11.351906 2.165344 9.429572 46 H 7.376417 4.041488 8.868523 2.147007 7.038759 47 H 10.739960 5.070961 13.204071 3.408785 10.784007 48 H 9.437534 5.900844 11.160872 3.409763 8.787781 26 27 28 29 30 26 C 0.000000 27 C 2.414777 0.000000 28 C 1.384993 2.789055 0.000000 29 C 2.789894 1.385896 2.427435 0.000000 30 C 2.412590 2.411956 1.403158 1.402001 0.000000 31 C 3.718364 3.718834 2.452930 2.453085 1.428762 32 H 6.809163 6.141669 8.077181 7.520980 8.393972 33 H 5.726129 4.967950 6.829388 6.205272 7.041143 34 H 7.077327 6.517968 8.297656 7.824641 8.633416 35 H 6.239453 4.685833 7.179845 5.873306 7.027932 36 H 7.694209 6.364143 8.753559 7.605220 8.719924 37 H 6.521522 5.546722 7.618778 6.799162 7.744947 38 H 6.946989 5.286790 7.802783 6.362419 7.552833 39 H 8.817199 7.036940 9.704866 8.113355 9.396610 40 H 11.152406 10.248999 12.390440 11.580607 12.592416 41 H 11.227342 9.504992 12.162939 10.585814 11.876050 42 H 9.174431 8.527935 10.290775 9.716969 10.543082 43 H 2.920377 4.323145 4.256621 5.323716 5.300959 44 H 9.610976 8.157443 10.320979 8.976682 10.033979 45 H 1.084935 3.404843 2.130384 3.874729 3.388943 46 H 3.393434 1.084120 3.873103 2.147380 3.398210 47 H 2.146868 3.873802 1.084755 3.410074 2.159485 48 H 3.874771 2.148336 3.410259 1.084884 2.158358 31 32 33 34 35 31 C 0.000000 32 H 9.794314 0.000000 33 H 8.358720 3.254497 0.000000 34 H 9.994653 2.607828 1.779210 0.000000 35 H 8.269764 3.059440 4.260529 4.746702 0.000000 36 H 9.999349 2.497828 4.715336 4.528850 1.776169 37 H 9.054215 2.474936 4.853495 4.878005 1.774261 38 H 8.720228 4.034428 2.598027 3.460391 3.488374 39 H 10.545874 4.314843 4.529932 4.581877 3.542944 40 H 13.950393 4.493905 6.149537 4.650863 6.444303 41 H 13.021476 5.801927 6.602775 6.117754 5.557364 42 H 11.813939 4.914720 3.582805 2.547824 6.843877 43 H 6.635464 5.144724 4.668235 5.394891 5.924207 44 H 11.011227 6.969413 4.765674 5.189750 7.119816 45 H 4.581356 6.841935 5.913308 7.085566 6.709525 46 H 4.597528 5.574509 4.498578 6.023370 3.819890 47 H 2.675567 8.954865 7.708862 9.130429 8.202099 48 H 2.676032 8.049904 6.706829 8.356015 6.085219 36 37 38 39 40 36 H 0.000000 37 H 1.772363 0.000000 38 H 3.987364 4.819850 0.000000 39 H 3.163657 4.706516 2.416241 0.000000 40 H 4.940179 6.139274 6.057764 4.950982 0.000000 41 H 4.518166 6.285643 4.772717 2.499353 4.300209 42 H 6.420632 7.187034 4.509017 5.358831 4.694393 43 H 6.815327 5.591845 6.667841 8.347093 9.353142 44 H 7.264940 8.338220 3.664663 4.667165 7.151004 45 H 8.008956 6.741876 7.463827 9.319122 11.187443 46 H 5.528135 4.925316 4.392161 6.024125 9.496642 47 H 9.741635 8.536884 8.827270 10.760231 13.290928 48 H 7.847610 7.206198 6.458825 8.091585 11.925033 41 42 43 44 45 41 H 0.000000 42 H 6.243154 0.000000 43 H 10.485212 7.610319 0.000000 44 H 5.812770 4.167144 9.293131 0.000000 45 H 11.663623 9.203527 2.256639 10.072771 0.000000 46 H 8.489120 7.991109 4.794846 7.425873 4.297779 47 H 13.212507 11.093993 4.704850 11.239053 2.452696 48 H 10.531987 10.133355 6.345796 8.959192 4.959582 46 47 48 46 H 0.000000 47 H 4.957857 0.000000 48 H 2.480090 4.305947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739639 0.0624685 0.0595240 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9842406056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000015 0.000004 0.000039 Rot= 1.000000 -0.000009 -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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1314 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1075. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2545 2089. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774326 A.U. after 6 cycles NFock= 6 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 0.000008427 -0.000008523 0.000011127 2 9 0.000001737 -0.000003878 0.000000687 3 9 0.000007846 0.000002247 0.000001548 4 8 -0.000003132 0.000007616 0.000006291 5 7 0.000016231 -0.000002371 -0.000009807 6 7 -0.000002405 -0.000004316 -0.000010022 7 7 0.000000088 -0.000008611 0.000005690 8 7 -0.000008674 0.000009538 0.000016912 9 7 0.000008854 0.000004517 -0.000004551 10 6 -0.000005353 0.000010077 -0.000009438 11 6 0.000001355 -0.000008932 -0.000000058 12 6 -0.000001732 0.000000568 0.000011325 13 6 0.000005704 -0.000001285 0.000015980 14 6 0.000000518 0.000005644 0.000000099 15 6 -0.000002677 0.000004226 -0.000009517 16 6 -0.000002003 0.000002811 -0.000011585 17 6 -0.000004511 -0.000000397 -0.000004681 18 6 0.000005995 -0.000001801 0.000001834 19 6 0.000006399 -0.000001394 0.000004808 20 6 0.000008863 0.000005474 -0.000001052 21 6 -0.000010917 0.000003295 -0.000001708 22 6 -0.000005175 0.000000585 -0.000007175 23 6 -0.000016019 -0.000001451 -0.000000102 24 6 -0.000002953 0.000000269 -0.000000907 25 6 0.000003309 -0.000010127 0.000006633 26 6 -0.000003591 -0.000004765 0.000003947 27 6 0.000002000 0.000000961 -0.000000627 28 6 0.000011093 0.000001422 -0.000001936 29 6 -0.000003266 0.000003529 -0.000008062 30 6 0.000000275 0.000000109 0.000001109 31 6 -0.000013043 -0.000001657 0.000005577 32 1 -0.000002641 0.000000873 -0.000004032 33 1 -0.000000160 -0.000002985 -0.000000401 34 1 0.000002899 -0.000000113 -0.000000090 35 1 0.000000491 0.000001059 -0.000003893 36 1 0.000000562 0.000001698 -0.000001954 37 1 0.000000182 0.000001516 -0.000003059 38 1 -0.000000781 -0.000004127 0.000001767 39 1 -0.000002076 0.000003236 -0.000000656 40 1 -0.000001395 -0.000000955 -0.000001538 41 1 -0.000000985 0.000003449 0.000000359 42 1 0.000003053 -0.000004928 0.000001379 43 1 -0.000001521 -0.000004085 -0.000000858 44 1 0.000000065 0.000000400 0.000007115 45 1 0.000000719 -0.000001221 -0.000005290 46 1 -0.000000242 0.000001686 -0.000000132 47 1 -0.000001269 -0.000001474 -0.000002542 48 1 -0.000000146 0.000002587 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016912 RMS 0.000005472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013207 RMS 0.000002915 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= -9.25D-09 DEPred=-1.10D-08 R= 8.41D-01 Trust test= 8.41D-01 RLast= 2.04D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00027 0.00215 0.00338 0.00412 0.00510 Eigenvalues --- 0.00755 0.00979 0.01308 0.01330 0.01497 Eigenvalues --- 0.01755 0.01792 0.01873 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02139 0.02164 0.02171 Eigenvalues --- 0.02172 0.02182 0.02203 0.02205 0.02229 Eigenvalues --- 0.02232 0.02237 0.02261 0.02269 0.02280 Eigenvalues --- 0.02432 0.02481 0.02508 0.02909 0.03859 Eigenvalues --- 0.04829 0.04978 0.05416 0.05478 0.05610 Eigenvalues --- 0.05688 0.05751 0.05918 0.06172 0.06718 Eigenvalues --- 0.06873 0.08163 0.08656 0.09357 0.12483 Eigenvalues --- 0.14651 0.15783 0.15962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16052 0.16101 0.16221 0.16694 0.17154 Eigenvalues --- 0.17847 0.18818 0.20180 0.22005 0.22313 Eigenvalues --- 0.22693 0.22931 0.23366 0.23917 0.24152 Eigenvalues --- 0.24487 0.24506 0.24774 0.25005 0.25013 Eigenvalues --- 0.25118 0.25429 0.25853 0.26190 0.26458 Eigenvalues --- 0.26982 0.27809 0.28571 0.29416 0.31543 Eigenvalues --- 0.31844 0.33559 0.33832 0.34282 0.34467 Eigenvalues --- 0.34472 0.34519 0.34630 0.34812 0.35149 Eigenvalues --- 0.35397 0.35401 0.35473 0.35491 0.35532 Eigenvalues --- 0.35595 0.35610 0.35884 0.35906 0.36248 Eigenvalues --- 0.36691 0.41195 0.41505 0.41717 0.42396 Eigenvalues --- 0.42857 0.43348 0.45096 0.45662 0.46319 Eigenvalues --- 0.46634 0.47157 0.47408 0.47510 0.47553 Eigenvalues --- 0.47993 0.48438 0.49265 0.50469 0.52420 Eigenvalues --- 0.53061 0.54935 0.56434 0.57637 0.61379 Eigenvalues --- 0.63515 0.65472 1.27100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.17183523D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26021 -0.38576 0.12555 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036928 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30763 0.00001 0.00000 0.00001 0.00002 3.30765 R2 3.23595 -0.00000 -0.00000 -0.00000 -0.00000 3.23595 R3 2.55579 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53365 -0.00001 -0.00000 -0.00002 -0.00002 2.53363 R5 2.65616 -0.00001 0.00000 -0.00000 -0.00000 2.65616 R6 1.84685 -0.00001 0.00000 -0.00001 -0.00001 1.84685 R7 2.55369 -0.00001 -0.00000 -0.00001 -0.00002 2.55368 R8 2.73946 -0.00001 -0.00000 -0.00002 -0.00002 2.73944 R9 2.53649 0.00001 0.00000 0.00001 0.00002 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00001 2.45421 R11 2.60291 0.00000 0.00000 0.00000 0.00000 2.60291 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50153 R13 2.50224 -0.00000 -0.00000 -0.00001 -0.00001 2.50223 R14 2.55762 0.00001 0.00000 0.00001 0.00001 2.55762 R15 2.19832 0.00001 0.00000 0.00000 0.00001 2.19832 R16 2.95202 0.00000 0.00000 0.00002 0.00002 2.95204 R17 2.92385 -0.00000 0.00001 0.00000 0.00001 2.92386 R18 2.90096 -0.00001 -0.00000 -0.00001 -0.00001 2.90094 R19 2.89351 -0.00001 0.00000 -0.00001 -0.00001 2.89351 R20 2.84554 -0.00000 -0.00000 0.00000 -0.00000 2.84554 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05954 -0.00000 -0.00000 -0.00001 -0.00001 2.05954 R24 2.63783 -0.00001 -0.00000 -0.00000 -0.00000 2.63783 R25 2.64005 0.00001 0.00000 0.00001 0.00001 2.64006 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R29 2.61784 -0.00000 -0.00000 -0.00001 -0.00001 2.61783 R30 2.63001 -0.00000 -0.00000 -0.00000 -0.00000 2.63001 R31 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59597 -0.00000 -0.00000 -0.00000 -0.00000 2.59597 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77840 R34 2.62137 0.00000 0.00000 0.00001 0.00001 2.62139 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61973 0.00000 0.00000 0.00000 0.00001 2.61974 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65236 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00001 0.00001 2.65147 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61726 0.00001 0.00000 0.00000 0.00000 2.61726 R44 2.05023 -0.00000 -0.00000 -0.00001 -0.00001 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00001 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65159 -0.00000 0.00000 0.00000 0.00000 2.65159 R48 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R49 2.64940 0.00000 0.00000 0.00000 0.00001 2.64940 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69997 -0.00000 -0.00000 -0.00001 -0.00001 2.69996 A1 1.56291 -0.00000 -0.00000 -0.00001 -0.00001 1.56290 A2 1.87022 -0.00000 0.00000 -0.00001 -0.00001 1.87022 A3 2.09768 -0.00000 0.00000 0.00000 0.00001 2.09768 A4 1.91009 0.00000 0.00000 0.00000 0.00001 1.91010 A5 2.27501 -0.00000 -0.00000 -0.00001 -0.00001 2.27500 A6 1.95721 -0.00000 -0.00000 -0.00000 -0.00001 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00002 -0.00002 1.79339 A8 1.79162 -0.00001 -0.00000 -0.00002 -0.00003 1.79160 A9 1.87348 0.00000 0.00000 0.00001 0.00001 1.87349 A10 1.90498 -0.00000 0.00001 -0.00003 -0.00002 1.90496 A11 1.93170 -0.00000 0.00001 0.00000 0.00001 1.93171 A12 1.91904 -0.00000 -0.00001 0.00001 -0.00000 1.91904 A13 1.90807 -0.00000 -0.00001 -0.00001 -0.00002 1.90805 A14 1.92588 0.00000 0.00000 0.00002 0.00002 1.92591 A15 1.94205 0.00000 0.00001 0.00000 0.00001 1.94206 A16 1.97217 0.00000 -0.00001 -0.00000 -0.00001 1.97216 A17 1.85469 -0.00000 -0.00001 -0.00002 -0.00003 1.85466 A18 1.91980 -0.00000 -0.00000 -0.00002 -0.00002 1.91978 A19 1.89956 0.00000 0.00000 0.00001 0.00002 1.89957 A20 1.87187 0.00000 0.00000 0.00002 0.00003 1.87190 A21 1.94730 -0.00001 0.00001 -0.00005 -0.00004 1.94726 A22 1.89222 0.00000 0.00000 0.00002 0.00002 1.89224 A23 1.87711 0.00000 -0.00000 0.00001 0.00001 1.87711 A24 1.89551 0.00000 -0.00000 -0.00003 -0.00003 1.89548 A25 1.94498 0.00001 0.00000 0.00004 0.00004 1.94502 A26 1.90573 -0.00000 -0.00000 0.00001 0.00001 1.90574 A27 2.14851 0.00001 -0.00000 0.00001 0.00000 2.14851 A28 2.10570 -0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02896 -0.00000 -0.00000 -0.00000 -0.00001 2.02896 A30 1.92543 0.00000 0.00000 0.00000 0.00001 1.92544 A31 1.93096 -0.00000 0.00000 -0.00000 0.00000 1.93096 A32 1.91991 -0.00000 -0.00000 -0.00001 -0.00001 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00001 1.89957 A34 1.89639 -0.00000 -0.00000 0.00000 0.00000 1.89639 A35 1.89081 0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 -0.00000 0.00000 0.00000 1.98160 A37 2.10841 0.00000 0.00000 0.00003 0.00003 2.10844 A38 2.19280 -0.00000 -0.00000 -0.00003 -0.00003 2.19277 A39 2.08306 -0.00000 -0.00000 -0.00001 -0.00001 2.08305 A40 2.04170 -0.00000 0.00000 0.00000 0.00001 2.04171 A41 2.15842 0.00000 0.00000 0.00001 0.00001 2.15843 A42 2.13452 0.00000 -0.00000 0.00000 0.00000 2.13453 A43 2.05596 0.00000 0.00000 0.00000 0.00001 2.05597 A44 2.09267 -0.00000 -0.00000 -0.00001 -0.00001 2.09266 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 A47 2.20620 -0.00000 -0.00000 -0.00001 -0.00001 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11056 0.00000 0.00000 0.00002 0.00002 2.11058 A50 2.12382 -0.00000 -0.00000 -0.00002 -0.00002 2.12379 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09520 -0.00000 -0.00000 -0.00000 -0.00001 2.09520 A54 1.92736 0.00000 0.00000 0.00001 0.00001 1.92737 A55 2.14421 -0.00001 -0.00000 -0.00002 -0.00002 2.14419 A56 2.21159 0.00000 0.00000 0.00001 0.00001 2.21160 A57 1.92302 0.00001 0.00000 0.00001 0.00001 1.92302 A58 2.10610 -0.00001 0.00000 -0.00001 -0.00001 2.10609 A59 2.25406 -0.00000 -0.00000 0.00000 0.00000 2.25407 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08516 0.00000 0.00000 0.00001 0.00001 2.08517 A62 2.12894 -0.00000 -0.00000 -0.00001 -0.00001 2.12893 A63 2.12574 0.00000 -0.00000 -0.00001 -0.00001 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07200 0.00000 0.00000 0.00001 0.00001 2.07201 A66 2.00227 0.00001 0.00000 0.00002 0.00003 2.00229 A67 2.12289 -0.00000 -0.00000 -0.00002 -0.00002 2.12286 A68 2.15802 -0.00000 -0.00000 -0.00001 -0.00001 2.15802 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 -0.00000 -0.00000 -0.00001 2.10155 A71 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 A72 2.11042 0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07347 -0.00000 0.00000 -0.00001 -0.00001 2.07346 A74 2.09930 -0.00000 0.00000 0.00001 0.00001 2.09930 A75 2.09148 -0.00000 -0.00000 -0.00001 -0.00001 2.09147 A76 2.09892 0.00000 0.00000 0.00001 0.00001 2.09893 A77 2.09278 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09089 -0.00000 -0.00000 -0.00001 -0.00001 2.09088 A79 2.09983 0.00000 0.00000 0.00001 0.00001 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09168 0.00000 0.00000 0.00001 0.00002 2.09170 A82 2.09493 -0.00000 -0.00000 -0.00001 -0.00001 2.09492 A83 2.09657 -0.00000 -0.00000 -0.00000 -0.00000 2.09657 A84 3.14129 -0.00000 0.00000 0.00001 0.00001 3.14130 A85 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D1 0.00664 0.00000 -0.00002 0.00011 0.00009 0.00674 D2 3.12034 0.00000 -0.00002 0.00004 0.00001 3.12035 D3 -0.00400 -0.00000 0.00003 -0.00010 -0.00007 -0.00407 D4 3.13496 -0.00000 -0.00000 -0.00004 -0.00004 3.13492 D5 -2.80152 -0.00000 -0.00004 -0.00015 -0.00018 -2.80170 D6 -0.72223 -0.00000 -0.00004 -0.00015 -0.00019 -0.72242 D7 1.40060 0.00000 -0.00003 -0.00014 -0.00017 1.40043 D8 3.11317 0.00000 -0.00002 -0.00005 -0.00008 3.11309 D9 -0.00099 0.00000 -0.00003 0.00006 0.00004 -0.00095 D10 -0.98310 0.00000 -0.00003 0.00010 0.00006 -0.98303 D11 1.10350 -0.00000 -0.00003 0.00004 0.00001 1.10352 D12 -3.12109 0.00000 -0.00004 0.00007 0.00003 -3.12106 D13 2.12454 0.00000 -0.00003 -0.00005 -0.00007 2.12447 D14 -2.07204 -0.00000 -0.00003 -0.00010 -0.00013 -2.07217 D15 -0.01345 -0.00000 -0.00003 -0.00007 -0.00011 -0.01356 D16 -0.00402 -0.00000 0.00006 -0.00013 -0.00007 -0.00409 D17 -3.13874 -0.00000 0.00001 -0.00002 -0.00001 -3.13875 D18 -3.11449 -0.00000 0.00005 0.00001 0.00006 -3.11443 D19 0.03397 0.00000 0.00000 0.00011 0.00012 0.03409 D20 -0.00729 -0.00000 0.00001 -0.00010 -0.00009 -0.00737 D21 -3.11939 -0.00000 0.00001 -0.00002 -0.00000 -3.11940 D22 0.00417 0.00000 0.00001 0.00002 0.00003 0.00420 D23 -3.13475 0.00000 0.00000 0.00003 0.00003 -3.13472 D24 0.00575 0.00000 -0.00001 0.00002 0.00000 0.00576 D25 -3.14053 -0.00000 0.00002 -0.00004 -0.00003 -3.14056 D26 0.00699 0.00000 -0.00006 0.00013 0.00007 0.00705 D27 3.14138 0.00000 -0.00001 0.00002 0.00001 3.14139 D28 -0.00809 -0.00000 0.00005 -0.00009 -0.00004 -0.00813 D29 3.13831 -0.00000 0.00001 -0.00003 -0.00001 3.13829 D30 -0.92008 0.00000 0.00004 -0.00019 -0.00015 -0.92023 D31 1.24978 -0.00000 0.00004 -0.00021 -0.00017 1.24961 D32 -2.98528 -0.00000 0.00004 -0.00020 -0.00016 -2.98544 D33 -2.99031 0.00000 0.00004 -0.00016 -0.00013 -2.99044 D34 -0.82045 -0.00000 0.00004 -0.00018 -0.00015 -0.82060 D35 1.22767 0.00000 0.00003 -0.00017 -0.00014 1.22754 D36 1.17609 -0.00000 0.00005 -0.00019 -0.00014 1.17595 D37 -2.93724 -0.00000 0.00005 -0.00021 -0.00016 -2.93740 D38 -0.88911 -0.00000 0.00004 -0.00019 -0.00015 -0.88926 D39 1.15849 -0.00000 0.00001 0.00009 0.00010 1.15859 D40 -0.92617 0.00000 0.00001 0.00012 0.00013 -0.92604 D41 -3.02612 -0.00000 0.00001 0.00010 0.00011 -3.02601 D42 -3.07395 0.00000 0.00001 0.00009 0.00010 -3.07385 D43 1.12458 0.00000 0.00001 0.00012 0.00012 1.12470 D44 -0.97537 0.00000 0.00001 0.00010 0.00011 -0.97527 D45 -0.96786 -0.00000 -0.00000 0.00009 0.00009 -0.96778 D46 -3.05252 0.00000 -0.00001 0.00012 0.00011 -3.05241 D47 1.13071 -0.00000 -0.00000 0.00010 0.00010 1.13080 D48 -3.09720 0.00000 -0.00000 0.00005 0.00005 -3.09715 D49 0.04990 0.00000 0.00000 0.00009 0.00010 0.04999 D50 1.12592 -0.00000 -0.00000 0.00005 0.00004 1.12596 D51 -2.01017 -0.00000 0.00000 0.00008 0.00009 -2.01008 D52 -0.98672 -0.00000 0.00001 0.00003 0.00004 -0.98668 D53 2.16038 -0.00000 0.00002 0.00007 0.00009 2.16046 D54 1.12742 0.00000 -0.00000 0.00004 0.00004 1.12746 D55 -0.97549 0.00000 -0.00001 0.00003 0.00003 -0.97547 D56 -3.06392 0.00000 -0.00001 0.00004 0.00004 -3.06388 D57 -1.07172 0.00000 0.00000 0.00005 0.00005 -1.07166 D58 3.10855 -0.00000 -0.00000 0.00004 0.00004 3.10860 D59 1.02013 0.00000 -0.00000 0.00005 0.00005 1.02018 D60 -3.11777 -0.00000 -0.00001 0.00003 0.00002 -3.11775 D61 1.06250 -0.00000 -0.00001 0.00002 0.00001 1.06251 D62 -1.02592 -0.00000 -0.00001 0.00002 0.00002 -1.02590 D63 1.93412 -0.00000 -0.00005 -0.00013 -0.00017 1.93395 D64 -1.23895 -0.00000 -0.00005 -0.00021 -0.00026 -1.23921 D65 -2.16710 0.00000 -0.00004 -0.00014 -0.00018 -2.16728 D66 0.94302 -0.00000 -0.00005 -0.00022 -0.00027 0.94275 D67 -0.10388 0.00000 -0.00004 -0.00012 -0.00015 -0.10403 D68 3.00624 -0.00000 -0.00004 -0.00020 -0.00024 3.00600 D69 -0.00065 -0.00000 0.00001 0.00001 0.00001 -0.00064 D70 -3.14129 0.00000 0.00001 0.00003 0.00003 -3.14125 D71 3.13566 -0.00000 -0.00000 -0.00003 -0.00003 3.13563 D72 -0.00498 -0.00000 -0.00000 -0.00001 -0.00001 -0.00499 D73 3.14068 -0.00000 -0.00000 -0.00002 -0.00003 3.14065 D74 0.00752 -0.00000 -0.00001 -0.00003 -0.00003 0.00749 D75 0.00423 0.00000 0.00000 0.00001 0.00001 0.00424 D76 -3.12893 0.00000 -0.00000 0.00001 0.00001 -3.12892 D77 -3.13852 0.00000 0.00000 0.00002 0.00002 -3.13850 D78 0.00310 0.00000 0.00000 0.00002 0.00002 0.00312 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00077 -0.00000 -0.00000 -0.00001 -0.00001 -0.00078 D82 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13221 -0.00000 0.00000 -0.00001 -0.00000 3.13221 D84 -0.00806 0.00000 0.00000 0.00000 0.00001 -0.00806 D85 0.00091 0.00000 -0.00003 0.00007 0.00004 0.00095 D86 -3.13777 0.00000 0.00001 -0.00000 0.00000 -3.13777 D87 3.13960 0.00000 -0.00002 0.00006 0.00004 3.13964 D88 0.00092 -0.00000 0.00002 -0.00001 0.00000 0.00092 D89 -3.06675 0.00000 0.00016 0.00007 0.00023 -3.06652 D90 0.07542 -0.00000 0.00015 0.00006 0.00021 0.07563 D91 0.07786 0.00000 0.00015 0.00008 0.00023 0.07809 D92 -3.06316 0.00000 0.00015 0.00007 0.00021 -3.06295 D93 -3.14148 -0.00000 -0.00000 -0.00001 -0.00001 -3.14149 D94 0.00169 0.00000 -0.00000 0.00001 0.00000 0.00169 D95 0.00008 -0.00000 -0.00000 -0.00001 -0.00001 0.00007 D96 -3.13993 0.00000 -0.00000 0.00001 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00001 0.00002 3.14086 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D99 -0.00204 0.00000 0.00000 0.00000 0.00001 -0.00203 D100 3.13796 -0.00000 -0.00000 -0.00001 -0.00001 3.13795 D101 -3.13771 -0.00000 0.00001 -0.00001 -0.00000 -3.13771 D102 0.00957 -0.00000 0.00002 -0.00001 0.00001 0.00958 D103 0.00331 0.00000 0.00001 0.00001 0.00002 0.00333 D104 -3.13259 -0.00000 0.00002 0.00001 0.00003 -3.13256 D105 3.13842 0.00000 -0.00000 0.00001 0.00000 3.13842 D106 -0.00135 0.00000 -0.00000 0.00001 0.00000 -0.00135 D107 -0.00262 -0.00000 -0.00001 -0.00001 -0.00001 -0.00264 D108 3.14079 -0.00000 -0.00001 -0.00001 -0.00001 3.14078 D109 -0.00175 0.00000 -0.00001 -0.00000 -0.00001 -0.00175 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13425 0.00000 -0.00002 -0.00000 -0.00002 3.13423 D112 -0.00464 0.00000 -0.00001 0.00000 -0.00001 -0.00464 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D114 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14121 0.00000 0.00000 0.00000 0.00001 -3.14120 D119 3.13833 -0.00000 -0.00001 -0.00000 -0.00001 3.13832 D120 -0.00231 0.00000 -0.00000 0.00000 -0.00000 -0.00231 D121 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001444 0.000006 NO RMS Displacement 0.000369 0.000004 NO Predicted change in Energy=-4.664299D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750088 -1.717456 2.569904 2 9 0 -3.569041 -1.123907 1.740454 3 9 0 -7.011612 -1.113350 -1.428301 4 8 0 -0.871662 0.275268 -1.264490 5 7 0 -2.121877 2.042559 0.714773 6 7 0 1.547847 -1.021139 0.236534 7 7 0 -1.813581 2.737560 -0.402399 8 7 0 -3.473919 3.765249 0.724481 9 7 0 8.647986 0.958173 -1.666126 10 6 0 -1.559249 -0.214878 -0.140822 11 6 0 -0.888258 -1.566669 0.262600 12 6 0 -1.431580 0.804044 1.016524 13 6 0 -3.037276 -0.461115 -0.474551 14 6 0 -0.806617 -2.523903 -0.929685 15 6 0 0.476491 -1.386904 0.872981 16 6 0 -3.968837 -0.899437 0.468075 17 6 0 -3.518449 -0.256840 -1.770127 18 6 0 2.650172 -0.972243 1.060990 19 6 0 -5.304790 -1.125715 0.179863 20 6 0 -4.850820 -0.470412 -2.110878 21 6 0 -3.112916 2.667034 1.370164 22 6 0 2.403017 -1.318720 2.367126 23 6 0 -5.723216 -0.901749 -1.123602 24 6 0 3.945389 -0.566087 0.496075 25 6 0 -2.654670 3.758555 -0.352820 26 6 0 5.122755 -0.581085 1.260009 27 6 0 4.015275 -0.150150 -0.842130 28 6 0 6.332233 -0.190151 0.709967 29 6 0 5.219872 0.242516 -1.403790 30 6 0 6.388237 0.225548 -0.629032 31 6 0 7.633763 0.629261 -1.200894 32 1 0 -1.530585 -2.010925 1.029031 33 1 0 -0.372587 1.027313 1.169282 34 1 0 -1.851873 0.410579 1.941906 35 1 0 -0.151247 -2.114685 -1.699866 36 1 0 -1.797656 -2.688151 -1.360372 37 1 0 -0.407379 -3.489187 -0.607555 38 1 0 -1.065056 1.231247 -1.326430 39 1 0 -2.813554 0.072137 -2.525237 40 1 0 -5.990420 -1.464290 0.947389 41 1 0 -5.210944 -0.308447 -3.120557 42 1 0 -3.527264 2.296781 2.297588 43 1 0 3.086207 -1.358274 3.203454 44 1 0 -2.667875 4.520301 -1.120359 45 1 0 5.101733 -0.905710 2.295022 46 1 0 3.106823 -0.138770 -1.433651 47 1 0 7.236133 -0.206578 1.309454 48 1 0 5.262383 0.563617 -2.439193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437923 0.000000 3 F 8.751832 4.678933 0.000000 4 O 4.615583 4.273551 6.297148 0.000000 5 N 5.082067 3.629437 6.201777 2.933230 0.000000 6 N 2.562400 5.334312 8.720351 3.128542 4.804355 7 N 5.937520 4.752303 6.549924 2.773679 1.351349 8 N 7.162951 4.994506 6.399255 4.786200 2.189925 9 N 9.353060 12.852844 15.797809 9.552559 11.083073 10 C 3.865076 2.899103 5.673897 1.405578 2.478833 11 C 2.833825 3.093007 6.368682 2.392700 3.840938 12 C 3.678400 2.968133 6.386731 2.407517 1.449649 13 C 5.019086 2.372408 4.138888 2.419948 2.919046 14 C 3.914181 4.089086 6.382808 2.819874 5.028591 15 C 1.750334 4.145843 7.838521 3.024751 4.305551 16 C 5.230209 1.352469 3.591725 3.738209 3.482450 17 C 6.260165 3.616427 3.612844 2.746686 3.662291 18 C 2.538205 6.258058 9.978304 4.400848 5.655206 19 C 6.536359 2.334153 2.345120 4.868421 4.522723 20 C 7.405066 4.111298 2.355484 4.135952 4.663309 21 C 5.965394 3.836196 6.109218 4.205373 1.342261 22 C 1.712391 6.008007 10.152964 5.143244 5.873937 23 C 7.497401 3.590633 1.340739 4.994276 5.001821 24 C 3.979493 7.637166 11.138159 5.197254 6.607918 25 C 7.079645 5.390390 6.623825 4.017903 2.090039 26 C 4.703975 8.721973 12.439983 6.560448 7.724344 27 C 4.975929 8.070923 11.084385 4.923569 6.700489 28 C 6.078846 9.998452 13.545578 7.484063 8.743969 29 C 6.293704 9.433895 12.306428 6.093215 7.850461 30 C 6.767362 10.323899 13.490271 7.287826 8.805077 31 C 8.192130 11.714434 14.750438 8.513027 10.041897 32 H 2.768010 2.334145 6.073367 3.304708 4.108420 33 H 3.279618 3.895036 7.443556 2.595745 2.072997 34 H 3.419518 2.311687 6.348509 3.355608 2.059641 35 H 4.381910 4.949623 6.938374 2.533856 5.195820 36 H 4.783337 3.898691 5.447013 3.106205 5.175999 37 H 3.817723 4.593888 7.066408 3.849448 5.940393 38 H 5.212582 4.606786 6.392890 0.977309 2.437541 39 H 6.470135 4.494153 4.498037 2.324153 3.854691 40 H 6.937657 2.570581 2.609578 5.841245 5.226636 41 H 8.360655 5.195214 2.598846 4.755531 5.457043 42 H 5.872307 3.466013 6.136116 4.881305 2.131911 43 H 2.447009 6.818184 11.112115 6.188354 6.699503 44 H 8.013122 6.391669 7.120456 4.611665 3.131298 45 H 4.435235 8.691230 12.674359 7.053105 7.960529 46 H 4.906619 7.457386 10.165262 4.003547 6.059144 47 H 6.777925 10.852606 14.536704 8.520194 9.642853 48 H 7.117244 9.915203 12.429202 6.252166 8.164684 6 7 8 9 10 6 N 0.000000 7 N 5.082839 0.000000 8 N 6.954548 2.254490 0.000000 9 N 7.612474 10.686796 12.670251 0.000000 10 C 3.232105 2.974894 4.500680 10.387023 0.000000 11 C 2.496576 4.452509 5.943764 10.051605 1.562152 12 C 3.580037 2.428528 3.609040 10.431587 1.547240 13 C 4.673610 3.425516 4.414803 11.831297 1.535113 14 C 3.026858 5.382844 7.028813 10.102312 2.553500 15 C 1.298712 4.886945 6.494034 8.872417 2.558453 16 C 5.522882 4.316318 4.697870 12.930187 2.577884 17 C 5.502562 3.707248 4.733102 12.227396 2.548501 18 C 1.377403 5.985753 7.749940 6.865671 4.442655 19 C 6.853669 5.239509 5.250735 14.227797 3.868014 20 C 6.837878 4.736539 5.279767 13.581473 3.844588 21 C 6.050657 2.198914 1.324125 12.266135 3.605880 22 C 2.315014 6.473282 7.942506 7.775024 4.817450 23 C 7.398147 5.389800 5.500511 14.501210 4.333159 24 C 2.454106 6.699782 8.594113 5.395637 5.552479 25 C 6.391710 1.323751 1.353437 11.718231 4.127112 26 C 3.744478 7.867005 9.647809 4.833098 6.837077 27 C 2.830254 6.519801 8.594920 4.834186 5.618839 28 C 4.879039 8.727149 10.573836 3.511008 7.937250 29 C 4.215596 7.529773 9.618793 3.511831 6.910917 30 C 5.072751 8.580873 10.565207 2.592059 7.974639 31 C 6.467487 9.712612 11.701371 1.163302 9.292352 32 H 3.329335 4.967614 6.101925 10.939959 2.143633 33 H 2.958756 2.733421 4.160817 9.455954 2.160457 34 H 4.064013 3.303343 3.920073 11.115970 2.194215 35 H 2.798645 5.290658 7.175740 9.320412 2.832377 36 H 4.064656 5.509656 6.985903 11.067999 2.767891 37 H 3.259855 6.386851 7.987792 10.143925 3.502249 38 H 3.787263 1.919142 4.053397 9.722815 1.934211 39 H 5.276785 3.551179 4.963449 11.527794 2.709446 40 H 7.584666 6.076467 5.807800 15.065912 4.730804 41 H 7.580188 5.311179 5.864859 13.992485 4.714070 42 H 6.404162 3.228146 2.152652 12.873990 4.015887 43 H 3.358992 7.333891 8.685106 7.746749 5.837106 44 H 7.093731 2.103200 2.150173 11.875830 4.960893 45 H 4.108625 8.268680 9.890716 5.633886 7.125957 46 H 2.449184 5.791989 7.950161 5.653478 4.842461 47 H 5.845619 9.669318 11.437780 3.493429 8.914153 48 H 4.844455 7.677488 9.827627 3.495085 7.240389 11 12 13 14 15 11 C 0.000000 12 C 2.546347 0.000000 13 C 2.526643 2.530256 0.000000 14 C 1.531178 3.905579 3.072147 0.000000 15 C 1.505796 2.908882 3.875499 2.487717 0.000000 16 C 3.158700 3.104886 1.395878 3.819982 4.490268 17 C 3.572888 3.639494 1.397058 3.633173 4.921646 18 C 3.675767 4.451727 5.913224 4.280167 2.220852 19 C 4.439261 4.407462 2.451850 4.839379 5.828537 20 C 4.747323 4.805838 2.442660 4.686963 6.174432 21 C 4.909180 2.534301 3.632356 6.128144 5.437412 22 C 3.914460 4.586326 6.197371 4.756383 2.438980 23 C 5.073509 5.089991 2.798159 5.180920 6.531316 24 C 4.941641 5.573143 7.050585 5.333610 3.584557 25 C 5.644197 3.478532 4.238728 6.573991 6.146747 26 C 6.172397 6.703520 8.343213 6.612621 4.731480 27 C 5.222221 5.833808 7.068967 5.375222 4.122397 28 C 7.364131 7.833211 9.447974 7.687524 5.979005 29 C 6.584775 7.100355 8.339009 6.648039 5.508027 30 C 7.546816 8.011994 9.451755 7.708164 6.309103 31 C 8.921254 9.334235 10.751166 9.014212 7.719613 32 H 1.094241 2.816737 2.633020 2.150313 2.107630 33 H 2.795842 1.093000 3.466723 4.147913 2.576271 34 H 2.767333 1.089859 2.829187 4.236718 3.129668 35 H 2.166744 4.187722 3.544695 1.090940 2.746500 36 H 2.172271 4.240174 2.698338 1.092990 3.442797 37 H 2.164368 4.703026 4.012888 1.093129 2.718971 38 H 3.222516 2.409622 2.734856 3.784884 3.750798 39 H 3.763574 3.871642 2.130662 3.648700 4.949857 40 H 5.148929 5.092459 3.427729 5.614089 6.467802 41 H 5.631562 5.712852 3.427752 5.395022 7.032662 42 H 5.102134 2.874244 3.940917 6.407512 5.623975 43 H 4.948578 5.465225 7.199283 5.796172 3.498935 44 H 6.490826 4.461531 5.036668 7.288446 6.982515 45 H 6.359843 6.873281 8.608814 6.922852 4.862778 46 H 4.569118 5.243030 6.226856 4.610624 3.714436 47 H 8.303703 8.731347 10.430264 8.664270 6.875787 48 H 7.047566 7.537170 8.590357 6.974536 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371777 0.000000 18 C 6.645911 6.824874 0.000000 19 C 1.385294 2.783597 8.005083 0.000000 20 C 2.759159 1.391739 8.159501 2.425490 0.000000 21 C 3.777047 4.309864 6.822984 4.539391 4.998153 22 C 6.662035 7.301247 1.373726 8.014465 8.566813 23 C 2.368816 2.386399 8.653961 1.387178 1.386304 24 C 7.921292 7.806418 1.470264 9.272485 9.174892 25 C 4.908950 4.344913 7.247114 5.582381 5.079173 26 C 9.131569 9.162819 2.511231 10.497477 10.528406 27 C 8.125522 7.591413 2.482178 9.426548 8.962139 28 C 10.328292 10.158308 3.780536 11.686598 11.536740 29 C 9.446708 8.760240 3.762198 10.730727 10.120625 30 C 10.475600 9.983847 4.273641 11.798605 11.357668 31 C 11.821282 11.201831 5.702378 13.129835 12.565913 32 H 2.737727 3.855347 4.307970 3.968540 4.822465 33 H 4.139694 4.492840 3.625883 5.471846 5.749538 34 H 2.893070 4.123362 4.791306 4.169848 5.118094 35 H 4.555304 3.846371 4.095784 5.574087 4.995853 36 H 3.355107 3.006709 5.347010 4.136849 3.847523 37 H 4.532964 4.634478 4.297402 5.494603 5.578275 38 H 4.023929 2.903516 4.935389 5.079324 4.224099 39 H 3.352395 1.084110 6.618464 3.867644 2.148605 40 H 2.153044 3.866971 8.655336 1.083429 3.411668 41 H 3.843226 2.165841 8.928780 3.401397 1.084147 42 H 3.709165 4.802849 7.097634 4.399753 5.370635 43 H 7.580664 8.340932 2.220202 8.922165 9.593061 44 H 5.795617 4.895585 7.950343 6.365641 5.536568 45 H 9.252729 9.552696 2.745434 10.621582 10.892876 46 H 7.366148 6.634861 2.669540 8.621642 7.993291 47 H 11.257856 11.186928 4.656073 12.625194 12.564343 48 H 9.788164 8.844422 4.629665 11.017188 10.171228 21 22 23 24 25 21 C 0.000000 22 C 6.877913 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812603 2.538937 9.809074 0.000000 25 C 2.090474 7.665313 5.632807 7.936241 0.000000 26 C 8.853739 3.027671 11.109434 1.403571 9.051079 27 C 7.977586 3.776805 9.771506 1.403096 7.746326 28 C 9.889904 4.411188 12.214834 2.425717 9.873510 29 C 9.110897 4.959026 11.006317 2.426444 8.687662 30 C 10.011470 5.219551 12.173852 2.803580 9.712496 31 C 11.236279 6.624659 13.444659 4.232336 10.787194 32 H 4.950095 4.212228 4.841721 5.688399 6.038209 33 H 3.199756 3.826576 6.132522 4.651564 3.870966 34 H 2.647397 4.612523 5.109486 6.054134 4.137535 35 H 6.407918 4.868085 5.731504 4.899258 6.525075 36 H 6.153352 5.780591 4.319411 6.397821 6.581007 37 H 7.009305 4.632275 5.934582 5.358087 7.592428 38 H 3.677885 5.672056 5.127306 5.626409 3.140394 39 H 4.690124 7.285761 3.373302 7.430946 4.281859 40 H 5.052386 8.513908 2.162604 9.986528 6.332131 41 H 5.781158 9.439689 2.145287 9.848088 5.543953 42 H 1.081151 6.945856 5.172749 8.202561 3.150058 43 H 7.615326 1.080628 9.825364 2.948840 8.472703 44 H 3.136139 8.483553 6.223643 8.498203 1.081457 45 H 9.005571 2.731088 11.351939 2.165338 9.430176 46 H 7.376928 4.041477 8.868362 2.147006 7.039328 47 H 10.740770 5.070951 13.204081 3.408787 10.784869 48 H 9.438283 5.900837 11.160710 3.409766 8.788646 26 27 28 29 30 26 C 0.000000 27 C 2.414789 0.000000 28 C 1.384995 2.789067 0.000000 29 C 2.789906 1.385894 2.427450 0.000000 30 C 2.412588 2.411950 1.403161 1.402004 0.000000 31 C 3.718352 3.718823 2.452918 2.453082 1.428757 32 H 6.809164 6.141684 8.077185 7.520989 8.393969 33 H 5.726602 4.968454 6.829919 6.205820 7.041697 34 H 7.077698 6.518336 8.298080 7.825056 8.633850 35 H 6.239222 4.685618 7.179598 5.873071 7.027675 36 H 7.694038 6.363976 8.753365 7.605024 8.719710 37 H 6.521291 5.546536 7.618521 6.798937 7.744683 38 H 6.947173 5.287019 7.803022 6.362694 7.553103 39 H 8.817017 7.036702 9.704677 8.113113 9.396387 40 H 11.152598 10.249062 12.390624 11.580668 12.592529 41 H 11.227156 9.504705 12.162723 10.585498 11.875767 42 H 9.175049 8.528494 10.291504 9.717643 10.543826 43 H 2.920364 4.323133 4.256603 5.323697 5.300928 44 H 9.611671 8.158126 10.321841 8.977545 10.034912 45 H 1.084931 3.404847 2.130389 3.874738 3.388943 46 H 3.393440 1.084119 3.873113 2.147381 3.398208 47 H 2.146874 3.873812 1.084754 3.410086 2.159488 48 H 3.874782 2.148337 3.410272 1.084884 2.158360 31 32 33 34 35 31 C 0.000000 32 H 9.794305 0.000000 33 H 8.359296 3.254461 0.000000 34 H 9.995114 2.607728 1.779212 0.000000 35 H 8.269498 3.059448 4.260652 4.746746 0.000000 36 H 9.999116 2.497841 4.715362 4.528808 1.776171 37 H 9.053929 2.474927 4.853568 4.877959 1.774262 38 H 8.720527 4.034426 2.598014 3.460434 3.488518 39 H 10.545649 4.314856 4.529917 4.582003 3.542783 40 H 13.950499 4.493952 6.149582 4.650997 6.444138 41 H 13.021171 5.801944 6.602777 6.117916 5.557103 42 H 11.814759 4.914498 3.582822 2.547784 6.843841 43 H 6.635423 5.144787 4.668206 5.394903 5.924172 44 H 11.012285 6.969233 4.765686 5.189716 7.119851 45 H 4.581348 6.841920 5.913717 7.085897 6.709288 46 H 4.597525 5.574524 4.499034 6.023690 3.819703 47 H 2.675553 8.954867 7.709394 9.130867 8.201845 48 H 2.676030 8.049922 6.707383 8.356440 6.085005 36 37 38 39 40 36 H 0.000000 37 H 1.772361 0.000000 38 H 3.987422 4.819939 0.000000 39 H 3.163566 4.706401 2.416179 0.000000 40 H 4.939925 6.139088 6.057671 4.950981 0.000000 41 H 4.517940 6.285421 4.772624 2.499346 4.300202 42 H 6.420417 7.186860 4.509029 5.358924 4.694233 43 H 6.815365 5.591933 6.667717 8.346926 9.353407 44 H 7.264755 8.338147 3.664611 4.667019 7.150539 45 H 8.008780 6.741633 7.463965 9.318951 11.187671 46 H 5.527986 4.925175 4.392381 6.023861 9.496640 47 H 9.741433 8.536611 8.827511 10.760053 13.291149 48 H 7.847420 7.205992 6.459137 8.091336 11.925054 41 42 43 44 45 41 H 0.000000 42 H 6.243259 0.000000 43 H 10.485131 7.610390 0.000000 44 H 5.812469 4.167128 9.293141 0.000000 45 H 11.663470 9.204105 2.256636 10.073392 0.000000 46 H 8.488798 7.991568 4.794827 7.426455 4.297775 47 H 13.212309 11.094771 4.704840 11.239962 2.452712 48 H 10.531635 10.134044 6.345776 8.960115 4.959589 46 47 48 46 H 0.000000 47 H 4.957865 0.000000 48 H 2.480101 4.305955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739687 0.0624651 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9828173778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000003 0.000002 -0.000022 Rot= 1.000000 0.000010 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3452 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1286 574. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 6 cycles NFock= 6 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 0.000005048 -0.000000958 0.000007034 2 9 0.000000515 -0.000003038 0.000000993 3 9 0.000000637 0.000001734 -0.000000308 4 8 -0.000002989 -0.000000277 0.000004086 5 7 0.000003791 -0.000001810 -0.000000916 6 7 -0.000004401 0.000002640 -0.000002810 7 7 -0.000006385 0.000000731 0.000009733 8 7 -0.000005575 0.000001871 0.000005663 9 7 0.000003225 0.000002527 -0.000001442 10 6 -0.000001033 0.000003069 -0.000005225 11 6 0.000001187 -0.000002024 -0.000001963 12 6 -0.000000130 -0.000003557 0.000004502 13 6 0.000002688 -0.000000808 0.000010208 14 6 -0.000000159 0.000005381 0.000000545 15 6 0.000000247 -0.000003110 -0.000011895 16 6 0.000003553 0.000002044 -0.000007798 17 6 -0.000002057 0.000001340 -0.000001649 18 6 0.000007563 -0.000001879 0.000000264 19 6 -0.000002910 -0.000001036 -0.000002008 20 6 0.000004527 0.000004126 -0.000001267 21 6 0.000001678 -0.000001570 0.000004599 22 6 -0.000004323 -0.000004284 -0.000006012 23 6 -0.000003590 -0.000000990 0.000005551 24 6 -0.000003828 -0.000000473 -0.000002665 25 6 0.000006001 0.000001458 0.000000242 26 6 -0.000002980 -0.000002538 -0.000000248 27 6 0.000000694 -0.000000354 0.000004402 28 6 0.000005574 0.000001370 -0.000004823 29 6 -0.000000465 0.000002931 -0.000004895 30 6 -0.000000355 -0.000000841 0.000003264 31 6 -0.000004220 0.000001883 -0.000000350 32 1 -0.000001735 -0.000000972 -0.000002982 33 1 0.000000545 -0.000001731 0.000001720 34 1 0.000001781 -0.000001909 0.000000734 35 1 -0.000000003 0.000001090 -0.000003537 36 1 -0.000000183 0.000001020 -0.000002784 37 1 0.000000963 0.000000461 -0.000004126 38 1 -0.000000798 -0.000001362 0.000002978 39 1 -0.000001732 0.000003114 -0.000000297 40 1 0.000000507 -0.000000996 -0.000000529 41 1 -0.000000320 0.000003510 0.000001052 42 1 0.000001712 -0.000004745 0.000002982 43 1 -0.000000754 -0.000003732 -0.000001276 44 1 -0.000000885 0.000001773 0.000006436 45 1 0.000001037 -0.000002155 -0.000003054 46 1 -0.000000869 0.000001855 -0.000001075 47 1 -0.000000680 -0.000001471 -0.000002173 48 1 -0.000000112 0.000002695 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011895 RMS 0.000003294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006892 RMS 0.000001486 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= -5.34D-09 DEPred=-4.66D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.03D-03 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00215 0.00348 0.00357 0.00494 Eigenvalues --- 0.00752 0.00976 0.01322 0.01409 0.01492 Eigenvalues --- 0.01756 0.01791 0.01868 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02149 0.02165 0.02171 Eigenvalues --- 0.02172 0.02185 0.02203 0.02206 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02300 Eigenvalues --- 0.02460 0.02507 0.02556 0.02902 0.03836 Eigenvalues --- 0.04817 0.04926 0.05472 0.05531 0.05602 Eigenvalues --- 0.05693 0.05771 0.05939 0.06240 0.06759 Eigenvalues --- 0.06878 0.08098 0.08720 0.09382 0.12558 Eigenvalues --- 0.14745 0.15726 0.15918 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16004 0.16008 Eigenvalues --- 0.16015 0.16087 0.16210 0.16843 0.17127 Eigenvalues --- 0.18002 0.18732 0.19771 0.22009 0.22272 Eigenvalues --- 0.22701 0.22902 0.23522 0.23672 0.24051 Eigenvalues --- 0.24352 0.24501 0.24766 0.24990 0.25010 Eigenvalues --- 0.25094 0.25457 0.25827 0.26010 0.26665 Eigenvalues --- 0.27031 0.27935 0.28498 0.29420 0.31200 Eigenvalues --- 0.31948 0.33107 0.33835 0.34375 0.34474 Eigenvalues --- 0.34497 0.34525 0.34663 0.34809 0.35107 Eigenvalues --- 0.35394 0.35400 0.35440 0.35483 0.35508 Eigenvalues --- 0.35544 0.35610 0.35867 0.35905 0.36147 Eigenvalues --- 0.36669 0.41149 0.41575 0.42260 0.42589 Eigenvalues --- 0.42860 0.43189 0.44773 0.45367 0.46315 Eigenvalues --- 0.46645 0.47066 0.47395 0.47520 0.47554 Eigenvalues --- 0.48212 0.48422 0.49204 0.51767 0.52362 Eigenvalues --- 0.52938 0.55210 0.55548 0.56720 0.61361 Eigenvalues --- 0.63856 0.66975 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.70473676D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42149 -0.56523 0.14374 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018280 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30765 0.00001 0.00001 0.00002 0.00003 3.30768 R2 3.23595 -0.00000 -0.00000 -0.00001 -0.00001 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00001 2.55580 R4 2.53363 -0.00000 -0.00001 -0.00000 -0.00001 2.53362 R5 2.65616 -0.00001 -0.00000 -0.00001 -0.00002 2.65614 R6 1.84685 -0.00000 -0.00000 -0.00000 -0.00001 1.84684 R7 2.55368 -0.00000 -0.00001 -0.00000 -0.00001 2.55367 R8 2.73944 0.00000 -0.00001 0.00001 -0.00000 2.73944 R9 2.53651 -0.00000 0.00001 -0.00000 0.00001 2.53651 R10 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R11 2.60291 0.00000 0.00000 0.00001 0.00001 2.60292 R12 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50153 R13 2.50223 0.00000 -0.00000 0.00001 0.00000 2.50224 R14 2.55762 0.00000 0.00000 0.00000 0.00001 2.55763 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19833 R16 2.95204 -0.00000 0.00001 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00001 0.00001 2.92387 R18 2.90094 -0.00000 -0.00001 -0.00001 -0.00001 2.90093 R19 2.89351 -0.00000 -0.00000 -0.00001 -0.00001 2.89350 R20 2.84554 -0.00000 -0.00000 -0.00001 -0.00001 2.84554 R21 2.06782 0.00000 -0.00000 -0.00000 -0.00000 2.06781 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05954 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63783 -0.00000 -0.00000 -0.00001 -0.00001 2.63782 R25 2.64006 0.00000 0.00000 0.00001 0.00001 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.63001 -0.00000 -0.00000 -0.00000 -0.00001 2.63000 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59597 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00001 2.77839 R34 2.62139 -0.00000 0.00000 -0.00000 -0.00000 2.62139 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61974 0.00000 0.00000 0.00001 0.00001 2.61974 R37 2.04874 -0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65147 -0.00000 0.00000 -0.00000 -0.00000 2.65147 R42 2.04366 0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61726 0.00000 0.00000 0.00000 0.00001 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65159 -0.00000 0.00000 -0.00000 -0.00000 2.65159 R48 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R49 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56290 -0.00000 -0.00000 -0.00001 -0.00001 1.56289 A2 1.87022 -0.00000 0.00000 -0.00002 -0.00002 1.87020 A3 2.09768 0.00000 -0.00000 0.00002 0.00002 2.09770 A4 1.91010 -0.00000 0.00000 -0.00001 -0.00001 1.91009 A5 2.27500 -0.00000 -0.00000 -0.00000 -0.00001 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79339 0.00000 -0.00001 0.00002 0.00001 1.79340 A8 1.79160 -0.00000 -0.00001 0.00000 -0.00001 1.79159 A9 1.87349 -0.00000 0.00001 -0.00002 -0.00001 1.87348 A10 1.90496 0.00000 -0.00001 0.00001 -0.00000 1.90495 A11 1.93171 -0.00000 0.00000 -0.00000 -0.00000 1.93171 A12 1.91904 -0.00000 0.00000 -0.00001 -0.00001 1.91904 A13 1.90805 0.00000 -0.00001 0.00001 0.00000 1.90805 A14 1.92591 0.00000 0.00001 0.00001 0.00002 1.92593 A15 1.94206 0.00000 0.00000 0.00000 0.00001 1.94206 A16 1.97216 -0.00000 -0.00000 -0.00002 -0.00002 1.97214 A17 1.85466 -0.00000 -0.00001 -0.00000 -0.00001 1.85465 A18 1.91978 -0.00000 -0.00001 -0.00000 -0.00001 1.91977 A19 1.89957 -0.00000 0.00000 0.00001 0.00001 1.89958 A20 1.87190 0.00000 0.00001 0.00001 0.00003 1.87192 A21 1.94726 0.00000 -0.00002 0.00002 -0.00001 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 0.00000 1.89224 A23 1.87711 0.00000 0.00001 -0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00001 0.00000 -0.00001 1.89547 A25 1.94502 -0.00000 0.00002 -0.00000 0.00001 1.94503 A26 1.90574 -0.00000 0.00000 -0.00001 -0.00000 1.90574 A27 2.14851 0.00000 0.00000 0.00001 0.00002 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00001 -0.00001 2.10569 A29 2.02896 -0.00000 -0.00000 -0.00001 -0.00001 2.02895 A30 1.92544 0.00000 0.00000 0.00001 0.00001 1.92545 A31 1.93096 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00001 1.91989 A33 1.89957 -0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89639 -0.00000 -0.00000 -0.00001 -0.00001 1.89639 A35 1.89081 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 1.92738 A55 2.14419 -0.00000 -0.00001 -0.00001 -0.00002 2.14417 A56 2.21160 0.00000 0.00000 0.00001 0.00001 2.21162 A57 1.92302 0.00000 0.00000 0.00001 0.00001 1.92304 A58 2.10609 -0.00000 -0.00000 -0.00001 -0.00001 2.10608 A59 2.25407 0.00000 -0.00000 0.00000 0.00000 2.25407 A60 2.06909 0.00000 0.00000 0.00000 0.00001 2.06910 A61 2.08517 -0.00000 0.00000 -0.00000 0.00000 2.08517 A62 2.12893 -0.00000 -0.00000 -0.00000 -0.00001 2.12892 A63 2.12573 0.00000 -0.00000 0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00001 -0.00001 -0.00000 2.00229 A67 2.12286 0.00000 -0.00001 0.00001 0.00001 2.12287 A68 2.15802 0.00000 -0.00000 0.00000 -0.00000 2.15802 A69 2.10989 0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10155 0.00000 -0.00000 0.00000 -0.00000 2.10154 A71 2.07174 -0.00000 0.00000 -0.00000 0.00000 2.07174 A72 2.11042 0.00000 -0.00000 0.00000 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D114 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14015 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14120 0.00000 0.00000 0.00000 0.00001 -3.14120 D119 3.13832 -0.00000 -0.00001 -0.00000 -0.00001 3.13830 D120 -0.00231 -0.00000 -0.00000 -0.00000 -0.00001 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000849 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-1.525060D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750086 -1.717058 2.570060 2 9 0 -3.569169 -1.123943 1.740407 3 9 0 -7.011490 -1.113523 -1.428618 4 8 0 -0.871633 0.275346 -1.264348 5 7 0 -2.121978 2.042578 0.714879 6 7 0 1.547853 -1.021105 0.236569 7 7 0 -1.813655 2.737628 -0.402249 8 7 0 -3.474100 3.765220 0.724562 9 7 0 8.648028 0.957845 -1.666333 10 6 0 -1.559263 -0.214829 -0.140729 11 6 0 -0.888247 -1.566609 0.262701 12 6 0 -1.431663 0.804076 1.016643 13 6 0 -3.037257 -0.461108 -0.474548 14 6 0 -0.806568 -2.523845 -0.929574 15 6 0 0.476500 -1.386794 0.873063 16 6 0 -3.968874 -0.899473 0.467996 17 6 0 -3.518341 -0.256855 -1.770164 18 6 0 2.650187 -0.972131 1.061016 19 6 0 -5.304795 -1.125812 0.179682 20 6 0 -4.850673 -0.470481 -2.111018 21 6 0 -3.113088 2.666994 1.370226 22 6 0 2.403021 -1.318410 2.367201 23 6 0 -5.723134 -0.901862 -1.123813 24 6 0 3.945407 -0.566070 0.496047 25 6 0 -2.654766 3.758603 -0.352681 26 6 0 5.122823 -0.581263 1.259902 27 6 0 4.015249 -0.150039 -0.842129 28 6 0 6.332309 -0.190408 0.709811 29 6 0 5.219847 0.242546 -1.403842 30 6 0 6.388261 0.225394 -0.629157 31 6 0 7.633792 0.629017 -1.201067 32 1 0 -1.530576 -2.010863 1.029130 33 1 0 -0.372680 1.027364 1.169439 34 1 0 -1.851974 0.410591 1.942006 35 1 0 -0.151238 -2.114602 -1.699778 36 1 0 -1.797604 -2.688166 -1.360238 37 1 0 -0.407260 -3.489097 -0.607437 38 1 0 -1.065088 1.231308 -1.326295 39 1 0 -2.813411 0.072154 -2.525228 40 1 0 -5.990471 -1.464420 0.947153 41 1 0 -5.210724 -0.308531 -3.120727 42 1 0 -3.527472 2.296672 2.297605 43 1 0 3.086202 -1.357825 3.203543 44 1 0 -2.667949 4.520378 -1.120192 45 1 0 5.101837 -0.905993 2.294880 46 1 0 3.106757 -0.138519 -1.433588 47 1 0 7.236249 -0.206987 1.309232 48 1 0 5.262328 0.563726 -2.439220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438026 0.000000 3 F 8.751900 4.678931 0.000000 4 O 4.615445 4.273554 6.297125 0.000000 5 N 5.081861 3.629452 6.201844 2.933226 0.000000 6 N 2.562413 5.334418 8.720307 3.128490 4.804435 7 N 5.937307 4.752318 6.549984 2.773708 1.351345 8 N 7.162749 4.994486 6.399332 4.786211 2.189937 9 N 9.353054 12.853001 15.797709 9.552557 11.083315 10 C 3.864992 2.899118 5.673896 1.405569 2.478831 11 C 2.833845 3.093043 6.368670 2.392687 3.840936 12 C 3.678213 2.968168 6.386780 2.407511 1.449649 13 C 5.019065 2.372405 4.138892 2.419933 2.919061 14 C 3.914271 4.089069 6.382719 2.819889 5.028592 15 C 1.750349 4.145940 7.838521 3.024681 4.305543 16 C 5.230268 1.352471 3.591723 3.738197 3.482476 17 C 6.260129 3.616425 3.612842 2.746662 3.662330 18 C 2.538211 6.258195 9.978290 4.400764 5.655249 19 C 6.536441 2.334151 2.345120 4.868408 4.522770 20 C 7.405063 4.111294 2.355484 4.135924 4.663361 21 C 5.965201 3.836176 6.109286 4.205363 1.342264 22 C 1.712386 6.008140 10.152992 5.143108 5.873842 23 C 7.497454 3.590632 1.340734 4.994260 5.001883 24 C 3.979494 7.637310 11.138116 5.197196 6.608033 25 C 7.079428 5.390399 6.623918 4.017933 2.090046 26 C 4.703975 8.722163 12.439976 6.560421 7.724554 27 C 4.975930 8.071021 11.084280 4.923499 6.700553 28 C 6.078848 9.998644 13.545552 7.484050 8.744211 29 C 6.293704 9.434002 12.306306 6.093165 7.850573 30 C 6.767357 10.324047 13.490188 7.287799 8.805269 31 C 8.192123 11.714584 14.750340 8.513010 10.042114 32 H 2.768069 2.334182 6.073398 3.304693 4.108392 33 H 3.279359 3.895082 7.443594 2.595728 2.073000 34 H 3.419365 2.311752 6.348593 3.355602 2.059642 35 H 4.382002 4.949599 6.938210 2.533855 5.195819 36 H 4.783411 3.898619 5.446906 3.106287 5.176028 37 H 3.817860 4.593908 7.066368 3.849442 5.940387 38 H 5.212418 4.606766 6.392840 0.977305 2.437533 39 H 6.470065 4.494158 4.498028 2.324135 3.854730 40 H 6.937778 2.570580 2.609578 5.841235 5.226683 41 H 8.360638 5.195211 2.598846 4.755499 5.457100 42 H 5.872117 3.465951 6.136167 4.881265 2.131900 43 H 2.446996 6.818316 11.112155 6.188195 6.699353 44 H 8.012898 6.391680 7.120556 4.611706 3.131304 45 H 4.435232 8.691449 12.674392 7.053085 7.960777 46 H 4.906616 7.457432 10.165116 4.003438 6.059106 47 H 6.777928 10.852823 14.536701 8.520194 9.643143 48 H 7.117246 9.915283 12.429042 6.252117 8.164761 6 7 8 9 10 6 N 0.000000 7 N 5.082902 0.000000 8 N 6.954643 2.254490 0.000000 9 N 7.612475 10.687018 12.670585 0.000000 10 C 3.232120 2.974914 4.500680 10.387080 0.000000 11 C 2.496566 4.452526 5.943766 10.051596 1.562154 12 C 3.580129 2.428537 3.609048 10.431788 1.547243 13 C 4.673598 3.425543 4.414810 11.831300 1.535108 14 C 3.026783 5.382879 7.028814 10.102197 2.553503 15 C 1.298711 4.886930 6.494039 8.872415 2.558438 16 C 5.522918 4.316341 4.697871 12.930244 2.577888 17 C 5.502489 3.707301 4.733150 12.227298 2.548493 18 C 1.377407 5.985761 7.750005 6.865664 4.442652 19 C 6.853684 5.239549 5.250765 14.227814 3.868018 20 C 6.837799 4.736595 5.279832 13.581340 3.844578 21 C 6.050754 2.198905 1.324127 12.266447 3.605865 22 C 2.315015 6.473148 7.942424 7.775014 4.817395 23 C 7.398115 5.389858 5.500572 14.501143 4.333162 24 C 2.454109 6.699862 8.594264 5.395633 5.552499 25 C 6.391779 1.323751 1.353441 11.718494 4.127132 26 C 3.744474 7.867179 9.648087 4.833092 6.837128 27 C 2.830263 6.519834 8.595006 4.834187 5.618838 28 C 4.879040 8.727359 10.574160 3.510998 7.937312 29 C 4.215603 7.529858 9.618942 3.511834 6.910932 30 C 5.072749 8.581038 10.565466 2.592059 7.974678 31 C 6.467484 9.712806 11.701670 1.163304 9.292397 32 H 3.329339 4.967609 6.101899 10.939960 2.143625 33 H 2.958871 2.733425 4.160838 9.456195 2.160454 34 H 4.064123 3.303347 3.920076 11.116189 2.194224 35 H 2.798586 5.290685 7.175733 9.320308 2.832367 36 H 4.064600 5.509740 6.985930 11.067897 2.767924 37 H 3.259723 6.386873 7.987793 10.143707 3.502250 38 H 3.787264 1.919170 4.053402 9.722913 1.934189 39 H 5.276681 3.551240 4.963505 11.527651 2.709443 40 H 7.584708 6.076503 5.807822 15.065967 4.730811 41 H 7.580077 5.311242 5.864943 13.992283 4.714057 42 H 6.404252 3.228130 2.152660 12.874318 4.015839 43 H 3.358993 7.333694 8.684958 7.746737 5.837032 44 H 7.093788 2.103202 2.150177 11.876079 4.960919 45 H 4.108612 8.268887 9.891047 5.633878 7.126019 46 H 2.449197 5.791920 7.950124 5.653483 4.842422 47 H 5.845617 9.669574 11.438174 3.493415 8.914228 48 H 4.844467 7.677541 9.827729 3.495090 7.240394 11 12 13 14 15 11 C 0.000000 12 C 2.546346 0.000000 13 C 2.526640 2.530271 0.000000 14 C 1.531173 3.905581 3.072117 0.000000 15 C 1.505792 2.908885 3.875492 2.487700 0.000000 16 C 3.158714 3.104920 1.395874 3.819942 4.490313 17 C 3.572869 3.639518 1.397062 3.633118 4.921602 18 C 3.675762 4.451784 5.913215 4.280119 2.220853 19 C 4.439267 4.407507 2.451852 4.839317 5.828573 20 C 4.747300 4.805870 2.442663 4.686886 6.174395 21 C 4.909167 2.534299 3.632350 6.128125 5.437417 22 C 3.914456 4.586257 6.197348 4.756392 2.438977 23 C 5.073504 5.090039 2.798168 5.180847 6.531319 24 C 4.941633 5.573258 7.050579 5.333530 3.584556 25 C 5.644216 3.478543 4.238763 6.574024 6.146738 26 C 6.172381 6.703703 8.343241 6.612497 4.731474 27 C 5.222221 5.833886 7.068927 5.375177 4.122402 28 C 7.364120 7.833416 9.448002 7.687397 5.979004 29 C 6.584772 7.100469 8.338974 6.647972 5.508030 30 C 7.546804 8.012162 9.451749 7.708056 6.309099 31 C 8.921241 9.334418 10.751162 9.014096 7.719608 32 H 1.094240 2.816704 2.633035 2.150316 2.107646 33 H 2.795832 1.093000 3.466729 4.147915 2.576258 34 H 2.767337 1.089857 2.829220 4.236715 3.129700 35 H 2.166749 4.187734 3.544621 1.090941 2.746502 36 H 2.172268 4.240192 2.698327 1.092989 3.442783 37 H 2.164358 4.703017 4.012886 1.093129 2.718932 38 H 3.222502 2.409619 2.734812 3.784890 3.750750 39 H 3.763555 3.871664 2.130672 3.648662 4.949790 40 H 5.148943 5.092507 3.427731 5.614030 6.467861 41 H 5.631532 5.712882 3.427755 5.394938 7.032605 42 H 5.102086 2.874216 3.940875 6.407447 5.623969 43 H 4.948575 5.465113 7.199250 5.796199 3.498931 44 H 6.490850 4.461543 5.036710 7.288494 6.982500 45 H 6.359817 6.873489 8.608862 6.922702 4.862764 46 H 4.569124 5.243032 6.226775 4.610632 3.714443 47 H 8.303688 8.731584 10.430310 8.664121 6.875783 48 H 7.047572 7.537259 8.590304 6.974498 6.138395 16 17 18 19 20 16 C 0.000000 17 C 2.371771 0.000000 18 C 6.645970 6.824803 0.000000 19 C 1.385294 2.783596 8.005130 0.000000 20 C 2.759152 1.391735 8.159433 2.425489 0.000000 21 C 3.777046 4.309893 6.823062 4.539422 4.998201 22 C 6.662096 7.301179 1.373724 8.014534 8.566768 23 C 2.368816 2.386402 8.653954 1.387177 1.386309 24 C 7.921350 7.806335 1.470262 9.272520 9.174800 25 C 4.908978 4.344989 7.247131 5.582434 5.079262 26 C 9.131666 9.162765 2.511228 10.497554 10.528343 27 C 8.125534 7.591287 2.482175 9.426530 8.961994 28 C 10.328388 10.158248 3.780537 11.686668 11.536663 29 C 9.446723 8.760110 3.762196 10.730706 10.120469 30 C 10.475653 9.983748 4.273634 11.798624 11.357543 31 C 11.821333 11.201728 5.702369 13.129849 12.565778 32 H 2.737764 3.855360 4.307987 3.968577 4.822484 33 H 4.139726 4.492846 3.625943 5.471886 5.749553 34 H 2.893136 4.123406 4.791400 4.169927 5.118153 35 H 4.555231 3.846240 4.095754 5.573978 4.995693 36 H 3.355037 3.006700 5.346970 4.136749 3.847471 37 H 4.532968 4.634452 4.297305 5.494590 5.578237 38 H 4.023889 2.903463 4.935348 5.079281 4.224042 39 H 3.352393 1.084110 6.618351 3.867642 2.148595 40 H 2.153047 3.866969 8.655419 1.083429 3.411666 41 H 3.843219 2.165837 8.928676 3.401396 1.084147 42 H 3.709131 4.802846 7.097725 4.399758 5.370657 43 H 7.580725 8.340857 2.220201 8.922242 9.593015 44 H 5.795648 4.895670 7.950339 6.365696 5.536667 45 H 9.252856 9.552667 2.745430 10.621693 10.892845 46 H 7.366113 6.634698 2.669534 8.621578 7.993110 47 H 11.257974 11.186884 4.656073 12.625288 12.564283 48 H 9.788153 8.844271 4.629664 11.017136 10.171042 21 22 23 24 25 21 C 0.000000 22 C 6.877852 0.000000 23 C 5.076347 8.854100 0.000000 24 C 7.812761 2.538933 9.809046 0.000000 25 C 2.090473 7.665183 5.632891 7.936336 0.000000 26 C 8.854014 3.027676 11.109441 1.403572 9.051285 27 C 7.977680 3.776793 9.771422 1.403095 7.746364 28 C 9.890218 4.411194 12.214829 2.425720 9.873758 29 C 9.111048 4.959017 11.006222 2.426445 8.687758 30 C 10.011721 5.219542 12.173794 2.803575 9.712690 31 C 11.236562 6.624649 13.444591 4.232330 10.787423 32 H 4.950054 4.212257 4.841755 5.688408 6.038207 33 H 3.199771 3.826461 6.132558 4.651706 3.870973 34 H 2.647394 4.612506 5.109565 6.054279 4.137542 35 H 6.407897 4.868108 5.731361 4.899194 6.525095 36 H 6.153346 5.780595 4.319324 6.397754 6.581089 37 H 7.009287 4.632281 5.934555 5.357935 7.592453 38 H 3.677869 5.671927 5.127261 5.626416 3.140418 39 H 4.690156 7.285649 3.373301 7.430817 4.281943 40 H 5.052416 8.514022 2.162600 9.986601 6.332177 41 H 5.781218 9.439614 2.145290 9.847950 5.544058 42 H 1.081150 6.945819 5.172780 8.202733 3.150059 43 H 7.615209 1.080629 9.825391 2.948837 8.472502 44 H 3.136138 8.483400 6.223733 8.498274 1.081456 45 H 9.005898 2.731103 11.351981 2.165336 9.430426 46 H 7.376906 4.041458 8.868237 2.147004 7.039253 47 H 10.741147 5.070961 13.204096 3.408790 10.785177 48 H 9.438390 5.900826 11.160583 3.409767 8.788701 26 27 28 29 30 26 C 0.000000 27 C 2.414790 0.000000 28 C 1.384999 2.789070 0.000000 29 C 2.789911 1.385893 2.427457 0.000000 30 C 2.412586 2.411947 1.403159 1.402006 0.000000 31 C 3.718347 3.718819 2.452910 2.453081 1.428755 32 H 6.809165 6.141698 8.077188 7.520998 8.393970 33 H 5.726816 4.968562 6.830161 6.205971 7.041905 34 H 7.077912 6.518437 8.298313 7.825190 8.634040 35 H 6.239115 4.685583 7.179486 5.873013 7.027578 36 H 7.693926 6.363945 8.753250 7.604972 8.719616 37 H 6.521064 5.546438 7.618285 6.798805 7.744483 38 H 6.947235 5.286999 7.803107 6.362710 7.553163 39 H 8.816914 7.036532 9.704566 8.112939 9.396240 40 H 11.152717 10.249077 12.390736 11.580680 12.592586 41 H 11.227043 9.504510 12.162589 10.585282 11.875582 42 H 9.175344 8.528597 10.291838 9.717805 10.544092 43 H 2.920380 4.323117 4.256615 5.323685 5.300921 44 H 9.611853 8.158140 10.322066 8.977618 10.035085 45 H 1.084929 3.404845 2.130392 3.874740 3.388940 46 H 3.393440 1.084119 3.873117 2.147381 3.398206 47 H 2.146877 3.873814 1.084752 3.410091 2.159488 48 H 3.874785 2.148340 3.410274 1.084882 2.158361 31 32 33 34 35 31 C 0.000000 32 H 9.794303 0.000000 33 H 8.359520 3.254417 0.000000 34 H 9.995318 2.607696 1.779208 0.000000 35 H 8.269393 3.059456 4.260680 4.746756 0.000000 36 H 9.999014 2.497823 4.715383 4.528804 1.776172 37 H 9.053716 2.474948 4.853545 4.877953 1.774258 38 H 8.720605 4.034399 2.598021 3.460428 3.488513 39 H 10.545499 4.314867 4.529917 4.582039 3.542659 40 H 13.950551 4.493995 6.149632 4.651081 6.444038 41 H 13.020971 5.801959 6.602788 6.117974 5.556923 42 H 11.815058 4.914415 3.582822 2.547753 6.843783 43 H 6.635413 5.144820 4.668037 5.394845 5.924212 44 H 11.012497 6.969240 4.765691 5.189723 7.119882 45 H 4.581342 6.841912 5.913952 7.086141 6.709160 46 H 4.597524 5.574541 4.499057 6.023718 3.819724 47 H 2.675545 8.954866 7.709667 9.131133 8.201713 48 H 2.676029 8.049938 6.707510 8.356547 6.084974 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987481 4.819929 0.000000 39 H 3.163610 4.706378 2.416135 0.000000 40 H 4.939812 6.139081 6.057633 4.950980 0.000000 41 H 4.517895 6.285371 4.772566 2.499331 4.300201 42 H 6.420348 7.186801 4.508990 5.358925 4.694241 43 H 6.815385 5.591973 6.667552 8.346801 9.353537 44 H 7.264862 8.338184 3.664645 4.667117 7.150585 45 H 8.008640 6.741366 7.464042 9.318871 11.187829 46 H 5.528005 4.925161 4.392292 6.023657 9.496605 47 H 9.741294 8.536339 8.827621 10.759956 13.291289 48 H 7.847397 7.205902 6.459138 8.091143 11.925032 41 42 43 44 45 41 H 0.000000 42 H 6.243296 0.000000 43 H 10.485056 7.610306 0.000000 44 H 5.812590 4.167131 9.292912 0.000000 45 H 11.663390 9.204458 2.256680 10.073618 0.000000 46 H 8.488571 7.991555 4.794801 7.426356 4.297771 47 H 13.212190 11.095173 4.704862 11.240249 2.452718 48 H 10.531387 10.134160 6.345759 8.960146 4.959590 46 47 48 46 H 0.000000 47 H 4.957867 0.000000 48 H 2.480107 4.305956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739668 0.0624641 0.0595241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9818215288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000006 0.000014 -0.000011 Rot= 1.000000 0.000009 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1314 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2961. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2313 1790. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 5 cycles NFock= 5 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 0.000003034 -0.000005279 -0.000000965 2 9 0.000001163 -0.000001892 -0.000000265 3 9 -0.000002202 0.000001440 -0.000000612 4 8 -0.000001558 0.000002879 0.000001144 5 7 -0.000003639 0.000002646 0.000001424 6 7 -0.000001712 -0.000004049 -0.000000699 7 7 0.000001493 0.000002137 0.000005492 8 7 0.000000418 -0.000000609 0.000006651 9 7 -0.000001052 0.000001655 0.000000272 10 6 -0.000000108 -0.000001465 -0.000000570 11 6 0.000000520 0.000000834 -0.000002098 12 6 -0.000000182 -0.000003310 -0.000000335 13 6 -0.000000039 0.000000106 0.000004222 14 6 -0.000000721 0.000002794 -0.000001044 15 6 -0.000000474 0.000002999 -0.000004919 16 6 0.000003893 0.000000062 -0.000002285 17 6 -0.000000407 0.000002405 0.000000304 18 6 0.000003950 0.000000367 -0.000000162 19 6 -0.000004380 -0.000000428 -0.000003512 20 6 0.000000220 0.000002595 -0.000000383 21 6 0.000001467 -0.000002775 0.000005324 22 6 -0.000001464 -0.000001910 -0.000002807 23 6 0.000002252 0.000000368 0.000004491 24 6 -0.000001550 -0.000001215 -0.000002363 25 6 0.000000688 -0.000003148 0.000001926 26 6 -0.000001125 -0.000001252 -0.000002675 27 6 -0.000000135 -0.000000066 0.000002940 28 6 0.000000373 0.000000086 -0.000003869 29 6 0.000000471 0.000002193 -0.000001312 30 6 -0.000000626 -0.000000126 0.000001546 31 6 0.000001708 0.000003010 -0.000002962 32 1 -0.000000313 -0.000002691 -0.000001759 33 1 0.000000021 -0.000000854 0.000001605 34 1 0.000000108 -0.000002522 0.000001767 35 1 -0.000000454 0.000001601 -0.000002381 36 1 -0.000000551 0.000001014 -0.000003114 37 1 0.000000624 0.000000130 -0.000004392 38 1 0.000001116 0.000001864 0.000000887 39 1 -0.000001248 0.000002758 0.000000443 40 1 0.000001078 -0.000001185 -0.000000082 41 1 -0.000000289 0.000003563 0.000001169 42 1 0.000000153 -0.000003296 0.000003985 43 1 0.000000454 -0.000003547 -0.000001922 44 1 -0.000000671 0.000001458 0.000006300 45 1 0.000000669 -0.000002746 -0.000001577 46 1 -0.000000760 0.000001841 -0.000001254 47 1 0.000000088 -0.000001382 -0.000001715 48 1 -0.000000301 0.000002938 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006651 RMS 0.000002243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003245 RMS 0.000000784 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= -1.62D-09 DEPred=-1.53D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.84D-04 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00035 0.00232 0.00323 0.00344 0.00484 Eigenvalues --- 0.00719 0.00975 0.01335 0.01408 0.01488 Eigenvalues --- 0.01745 0.01792 0.01877 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02146 0.02163 0.02171 Eigenvalues --- 0.02172 0.02185 0.02203 0.02206 0.02228 Eigenvalues --- 0.02236 0.02260 0.02267 0.02280 0.02406 Eigenvalues --- 0.02456 0.02507 0.02887 0.02908 0.03894 Eigenvalues --- 0.04821 0.04900 0.05482 0.05591 0.05599 Eigenvalues --- 0.05697 0.05903 0.06040 0.06287 0.06825 Eigenvalues --- 0.06924 0.08128 0.08737 0.09386 0.12566 Eigenvalues --- 0.14763 0.15456 0.15907 0.15965 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16015 0.16085 0.16145 0.17052 0.17177 Eigenvalues --- 0.17979 0.18884 0.19876 0.21997 0.22070 Eigenvalues --- 0.22661 0.22744 0.23454 0.23707 0.24090 Eigenvalues --- 0.24277 0.24499 0.24754 0.24966 0.25011 Eigenvalues --- 0.25097 0.25529 0.25888 0.26453 0.26700 Eigenvalues --- 0.27175 0.28260 0.28509 0.29439 0.30931 Eigenvalues --- 0.31906 0.32713 0.33845 0.34429 0.34480 Eigenvalues --- 0.34503 0.34591 0.34763 0.34813 0.35117 Eigenvalues --- 0.35398 0.35400 0.35426 0.35481 0.35524 Eigenvalues --- 0.35554 0.35613 0.35804 0.35952 0.36032 Eigenvalues --- 0.36756 0.41308 0.41588 0.42255 0.42288 Eigenvalues --- 0.42895 0.43093 0.44693 0.45319 0.46312 Eigenvalues --- 0.46646 0.47132 0.47385 0.47515 0.47787 Eigenvalues --- 0.48280 0.48470 0.49201 0.51300 0.52145 Eigenvalues --- 0.52944 0.54065 0.55582 0.56708 0.61980 Eigenvalues --- 0.64153 0.67092 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.06336900D-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: 0.92386 0.07614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30768 0.00000 -0.00000 0.00001 0.00001 3.30769 R2 3.23594 -0.00000 0.00000 -0.00001 -0.00001 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53362 0.00000 0.00000 0.00000 0.00000 2.53362 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R11 2.60292 0.00000 -0.00000 0.00001 0.00001 2.60293 R12 2.50153 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55763 0.00000 -0.00000 0.00001 0.00000 2.55764 R15 2.19833 -0.00000 -0.00000 0.00000 0.00000 2.19833 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92387 -0.00000 -0.00000 0.00000 0.00000 2.92387 R18 2.90093 -0.00000 0.00000 -0.00001 -0.00001 2.90093 R19 2.89350 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84554 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63782 -0.00000 0.00000 -0.00001 -0.00001 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.63000 -0.00000 0.00000 -0.00000 -0.00000 2.63000 R31 2.04867 -0.00000 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.895911D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750065 -1.717035 2.570033 2 9 0 -3.569128 -1.123992 1.740391 3 9 0 -7.011507 -1.113559 -1.428574 4 8 0 -0.871657 0.275382 -1.264372 5 7 0 -2.121987 2.042580 0.714899 6 7 0 1.547863 -1.021119 0.236540 7 7 0 -1.813643 2.737667 -0.402198 8 7 0 -3.474111 3.765219 0.724618 9 7 0 8.648075 0.957755 -1.666311 10 6 0 -1.559272 -0.214813 -0.140754 11 6 0 -0.888244 -1.566594 0.262652 12 6 0 -1.431672 0.804071 1.016637 13 6 0 -3.037265 -0.461102 -0.474554 14 6 0 -0.806546 -2.523805 -0.929637 15 6 0 0.476496 -1.386775 0.873027 16 6 0 -3.968859 -0.899503 0.467991 17 6 0 -3.518376 -0.256829 -1.770159 18 6 0 2.650184 -0.972114 1.061007 19 6 0 -5.304784 -1.125857 0.179698 20 6 0 -4.850709 -0.470468 -2.110994 21 6 0 -3.113098 2.666979 1.370259 22 6 0 2.402989 -1.318342 2.367199 23 6 0 -5.723149 -0.901886 -1.123783 24 6 0 3.945412 -0.566072 0.496048 25 6 0 -2.654772 3.758625 -0.352624 26 6 0 5.122804 -0.581162 1.259942 27 6 0 4.015290 -0.150161 -0.842162 28 6 0 6.332299 -0.190329 0.709854 29 6 0 5.219896 0.242403 -1.403873 30 6 0 6.388285 0.225350 -0.629149 31 6 0 7.633826 0.628952 -1.201056 32 1 0 -1.530576 -2.010871 1.029066 33 1 0 -0.372690 1.027358 1.169440 34 1 0 -1.851982 0.410569 1.941993 35 1 0 -0.151243 -2.114530 -1.699847 36 1 0 -1.797582 -2.688161 -1.360290 37 1 0 -0.407193 -3.489047 -0.607523 38 1 0 -1.065102 1.231347 -1.326301 39 1 0 -2.813468 0.072208 -2.525231 40 1 0 -5.990438 -1.464491 0.947177 41 1 0 -5.210779 -0.308502 -3.120693 42 1 0 -3.527488 2.296625 2.297623 43 1 0 3.086151 -1.357726 3.203559 44 1 0 -2.667951 4.520421 -1.120115 45 1 0 5.101794 -0.905790 2.294952 46 1 0 3.106817 -0.138718 -1.433653 47 1 0 7.236218 -0.206828 1.309308 48 1 0 5.262403 0.563488 -2.439279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437954 0.000000 3 F 8.751860 4.678934 0.000000 4 O 4.615450 4.273546 6.297132 0.000000 5 N 5.081822 3.629467 6.201863 2.933228 0.000000 6 N 2.562415 5.334393 8.720320 3.128535 4.804465 7 N 5.937266 4.752350 6.550052 2.773721 1.351343 8 N 7.162704 4.994518 6.399365 4.786210 2.189936 9 N 9.353057 12.852990 15.797765 9.552617 11.083377 10 C 3.864981 2.899109 5.673896 1.405568 2.478834 11 C 2.833848 3.093015 6.368661 2.392688 3.840936 12 C 3.678178 2.968158 6.386777 2.407516 1.449650 13 C 5.019039 2.372400 4.138895 2.419934 2.919068 14 C 3.914283 4.089056 6.382732 2.819883 5.028595 15 C 1.750355 4.145895 7.838508 3.024691 4.305531 16 C 5.230218 1.352472 3.591725 3.738194 3.482492 17 C 6.260117 3.616422 3.612842 2.746669 3.662335 18 C 2.538212 6.258152 9.978291 4.400795 5.655244 19 C 6.536390 2.334153 2.345121 4.868411 4.522791 20 C 7.405041 4.111291 2.355485 4.135930 4.663369 21 C 5.965155 3.836199 6.109298 4.205362 1.342264 22 C 1.712383 6.008064 10.152959 5.143109 5.873781 23 C 7.497416 3.590631 1.340735 4.994266 5.001900 24 C 3.979493 7.637274 11.138132 5.197237 6.608047 25 C 7.079386 5.390428 6.623970 4.017931 2.090042 26 C 4.703976 8.722108 12.439979 6.560442 7.724512 27 C 4.975928 8.071017 11.084325 4.923576 6.700650 28 C 6.078851 9.998599 13.545567 7.484079 8.744190 29 C 6.293705 9.434001 12.306359 6.093239 7.850673 30 C 6.767359 10.324026 13.490225 7.287851 8.805312 31 C 8.192126 11.714567 14.750386 8.513064 10.042166 32 H 2.768076 2.334144 6.073366 3.304691 4.108398 33 H 3.279320 3.895062 7.443594 2.595742 2.072998 34 H 3.419325 2.311733 6.348573 3.355606 2.059642 35 H 4.382035 4.949579 6.938210 2.533834 5.195805 36 H 4.783412 3.898618 5.446931 3.106305 5.176057 37 H 3.817871 4.593910 7.066402 3.849430 5.940389 38 H 5.212409 4.606774 6.392870 0.977305 2.437540 39 H 6.470076 4.494157 4.498025 2.324150 3.854732 40 H 6.937710 2.570578 2.609584 5.841235 5.226703 41 H 8.360622 5.195207 2.598846 4.755505 5.457105 42 H 5.872064 3.465959 6.136146 4.881257 2.131898 43 H 2.446988 6.818227 11.112109 6.188190 6.699269 44 H 8.012857 6.391714 7.120629 4.611706 3.131301 45 H 4.435238 8.691377 12.674379 7.053090 7.960683 46 H 4.906615 7.457450 10.165177 4.003547 6.059268 47 H 6.777930 10.852765 14.536706 8.520211 9.643088 48 H 7.117246 9.915299 12.429114 6.252208 8.164910 6 7 8 9 10 6 N 0.000000 7 N 5.082930 0.000000 8 N 6.954673 2.254492 0.000000 9 N 7.612476 10.687077 12.670667 0.000000 10 C 3.232146 2.974928 4.500681 10.387116 0.000000 11 C 2.496566 4.452533 5.943765 10.051598 1.562154 12 C 3.580154 2.428536 3.609048 10.431833 1.547243 13 C 4.673615 3.425582 4.414820 11.831341 1.535105 14 C 3.026761 5.382892 7.028818 10.102169 2.553503 15 C 1.298710 4.886917 6.494025 8.872416 2.558437 16 C 5.522914 4.316386 4.697899 12.930262 2.577883 17 C 5.502524 3.707349 4.733153 12.227369 2.548493 18 C 1.377410 5.985749 7.749998 6.865666 4.442662 19 C 6.853684 5.239608 5.250802 14.227842 3.868017 20 C 6.837826 4.736654 5.279845 13.581412 3.844576 21 C 6.050781 2.198905 1.324127 12.266516 3.605865 22 C 2.315014 6.473079 7.942353 7.775019 4.817376 23 C 7.398129 5.389923 5.500602 14.501196 4.333161 24 C 2.454109 6.699869 8.594280 5.395637 5.552516 25 C 6.391809 1.323750 1.353444 11.718576 4.127133 26 C 3.744478 7.867123 9.648034 4.833091 6.837126 27 C 2.830258 6.519937 8.595122 4.834191 5.618887 28 C 4.879043 8.727324 10.574132 3.510994 7.937318 29 C 4.215598 7.529964 9.619068 3.511839 6.910979 30 C 5.072749 8.581075 10.565520 2.592060 7.974705 31 C 6.467484 9.712853 11.701737 1.163304 9.292428 32 H 3.329338 4.967621 6.101903 10.939961 2.143625 33 H 2.958899 2.733413 4.160837 9.456243 2.160457 34 H 4.064142 3.303345 3.920074 11.116227 2.194224 35 H 2.798589 5.290678 7.175718 9.320304 2.832355 36 H 4.064591 5.509792 6.985965 11.067886 2.767943 37 H 3.259657 6.386880 7.987801 10.143618 3.502252 38 H 3.787303 1.919187 4.053406 9.722976 1.934194 39 H 5.276737 3.551280 4.963496 11.527746 2.709450 40 H 7.584693 6.076559 5.807865 15.065977 4.730806 41 H 7.580111 5.311299 5.864949 13.992372 4.714056 42 H 6.404271 3.228129 2.152663 12.874381 4.015829 43 H 3.358993 7.333601 8.684858 7.746748 5.837005 44 H 7.093819 2.103202 2.150177 11.876168 4.960923 45 H 4.108623 8.268777 9.890927 5.633873 7.126002 46 H 2.449186 5.792099 7.950313 5.653488 4.842495 47 H 5.845620 9.669503 11.438102 3.493409 8.914223 48 H 4.844460 7.677706 9.827920 3.495097 7.240456 11 12 13 14 15 11 C 0.000000 12 C 2.546342 0.000000 13 C 2.526634 2.530265 0.000000 14 C 1.531171 3.905577 3.072125 0.000000 15 C 1.505791 2.908872 3.875483 2.487697 0.000000 16 C 3.158696 3.104914 1.395870 3.819940 4.490286 17 C 3.572871 3.639516 1.397064 3.633137 4.921607 18 C 3.675765 4.451781 5.913219 4.280116 2.220855 19 C 4.439252 4.407503 2.451854 4.839321 5.828549 20 C 4.747296 4.805865 2.442663 4.686902 6.174392 21 C 4.909165 2.534298 3.632351 6.128127 5.437403 22 C 3.914455 4.586206 6.197321 4.756405 2.438977 23 C 5.073494 5.090035 2.798170 5.180858 6.531306 24 C 4.941634 5.573270 7.050593 5.333517 3.584556 25 C 5.644213 3.478540 4.238781 6.574026 6.146724 26 C 6.172387 6.703673 8.343238 6.612512 4.731479 27 C 5.222216 5.833960 7.068971 5.375123 4.122396 28 C 7.364125 7.833403 9.448009 7.687403 5.979008 29 C 6.584767 7.100542 8.339021 6.647918 5.508025 30 C 7.546803 8.012194 9.451778 7.708031 6.309098 31 C 8.921241 9.334457 10.751196 9.014068 7.719607 32 H 1.094240 2.816706 2.633015 2.150312 2.107648 33 H 2.795827 1.093000 3.466726 4.147906 2.576241 34 H 2.767336 1.089857 2.829206 4.236715 3.129688 35 H 2.166750 4.187722 3.544615 1.090941 2.746518 36 H 2.172269 4.240207 2.698358 1.092989 3.442781 37 H 2.164357 4.703012 4.012906 1.093130 2.718912 38 H 3.222503 2.409626 2.734829 3.784886 3.750751 39 H 3.763569 3.871668 2.130676 3.648690 4.949814 40 H 5.148921 5.092499 3.427730 5.614028 6.467826 41 H 5.631530 5.712877 3.427754 5.394957 7.032608 42 H 5.102076 2.874211 3.940856 6.407440 5.623949 43 H 4.948572 5.465045 7.199213 5.796218 3.498931 44 H 6.490851 4.461541 5.036736 7.288500 6.982487 45 H 6.359832 6.873420 8.608844 6.922748 4.862777 46 H 4.569113 5.243153 6.226841 4.610541 3.714432 47 H 8.303694 8.731546 10.430306 8.664140 6.875787 48 H 7.047562 7.537365 8.590368 6.974421 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645951 6.824827 0.000000 19 C 1.385296 2.783596 8.005115 0.000000 20 C 2.759148 1.391734 8.159451 2.425487 0.000000 21 C 3.777063 4.309887 6.823053 4.539442 4.998199 22 C 6.662046 7.301172 1.373724 8.014486 8.566753 23 C 2.368815 2.386404 8.653955 1.387175 1.386311 24 C 7.921341 7.806373 1.470260 9.272516 9.174833 25 C 4.909011 4.345007 7.247124 5.582482 5.079295 26 C 9.131641 9.162789 2.511228 10.497534 10.528363 27 C 8.125555 7.591356 2.482171 9.426556 8.962057 28 C 10.328372 10.158282 3.780538 11.686658 11.536695 29 C 9.446748 8.760183 3.762194 10.730737 10.120538 30 C 10.475659 9.983804 4.273634 11.798638 11.357597 31 C 11.821344 11.201790 5.702370 13.129869 12.565840 32 H 2.737730 3.855344 4.307991 3.968542 4.822459 33 H 4.139717 4.492852 3.625936 5.471881 5.749556 34 H 2.893119 4.123392 4.791393 4.169908 5.118134 35 H 4.555217 3.846243 4.095781 5.573971 4.995695 36 H 3.355049 3.006743 5.346973 4.136765 3.847507 37 H 4.532983 4.634482 4.297267 5.494613 5.578269 38 H 4.023905 2.903486 4.935365 5.079307 4.224067 39 H 3.352392 1.084110 6.618399 3.867642 2.148591 40 H 2.153047 3.866969 8.655388 1.083429 3.411667 41 H 3.843215 2.165834 8.928703 3.401395 1.084147 42 H 3.709123 4.802818 7.097711 4.399747 5.370626 43 H 7.580663 8.340841 2.220201 8.922179 9.592990 44 H 5.795689 4.895702 7.950333 6.365757 5.536718 45 H 9.252814 9.552676 2.745435 10.621657 10.892851 46 H 7.366154 6.634785 2.669530 8.621623 7.993189 47 H 11.257946 11.186908 4.656074 12.625267 12.564306 48 H 9.788195 8.844361 4.629661 11.017185 10.171129 21 22 23 24 25 21 C 0.000000 22 C 6.877782 0.000000 23 C 5.076358 8.854067 0.000000 24 C 7.812773 2.538933 9.809061 0.000000 25 C 2.090473 7.665115 5.632937 7.936352 0.000000 26 C 8.853964 3.027680 11.109442 1.403572 9.051233 27 C 7.977782 3.776792 9.771468 1.403094 7.746482 28 C 9.890190 4.411200 12.214842 2.425722 9.873730 29 C 9.111156 4.959020 11.006274 2.426447 8.687885 30 C 10.011766 5.219547 12.173830 2.803578 9.712743 31 C 11.236618 6.624655 13.444635 4.232333 10.787490 32 H 4.950057 4.212259 4.841722 5.688408 6.038209 33 H 3.199769 3.826399 6.132558 4.651718 3.870969 34 H 2.647391 4.612452 5.109545 6.054285 4.137538 35 H 6.407883 4.868149 5.731360 4.899209 6.525076 36 H 6.153374 5.780603 4.319351 6.397752 6.581126 37 H 7.009294 4.632284 5.934586 5.357875 7.592453 38 H 3.677875 5.671906 5.127290 5.626448 3.140419 39 H 4.690144 7.285666 3.373301 7.430880 4.281948 40 H 5.052438 8.513956 2.162601 9.986580 6.332226 41 H 5.781211 9.439608 2.145291 9.847994 5.544087 42 H 1.081150 6.945746 5.172757 8.202740 3.150061 43 H 7.615112 1.080629 9.825346 2.948841 8.472408 44 H 3.136138 8.483333 6.223798 8.498292 1.081456 45 H 9.005787 2.731111 11.351967 2.165337 9.430311 46 H 7.377072 4.041456 8.868300 2.147003 7.039447 47 H 10.741081 5.070966 13.204099 3.408791 10.785107 48 H 9.438552 5.900827 11.160654 3.409768 8.788896 26 27 28 29 30 26 C 0.000000 27 C 2.414786 0.000000 28 C 1.385001 2.789068 0.000000 29 C 2.789910 1.385894 2.427455 0.000000 30 C 2.412586 2.411947 1.403158 1.402006 0.000000 31 C 3.718349 3.718820 2.452910 2.453082 1.428756 32 H 6.809172 6.141690 8.077194 7.520991 8.393969 33 H 5.726778 4.968648 6.830143 6.206054 7.041940 34 H 7.077879 6.518499 8.298296 7.825252 8.634065 35 H 6.239161 4.685548 7.179521 5.872977 7.027578 36 H 7.693946 6.363912 8.753264 7.604939 8.719606 37 H 6.521050 5.546312 7.618253 6.798679 7.744401 38 H 6.947231 5.287091 7.803116 6.362800 7.553213 39 H 8.816963 7.036626 9.704625 8.113036 9.396320 40 H 11.152679 10.249087 12.390709 11.580696 12.592583 41 H 11.227077 9.504584 12.162636 10.585365 11.875651 42 H 9.175293 8.528688 10.291810 9.717903 10.544132 43 H 2.920386 4.323121 4.256626 5.323694 5.300931 44 H 9.611799 8.158266 10.322037 8.977755 10.035143 45 H 1.084929 3.404843 2.130391 3.874739 3.388939 46 H 3.393437 1.084120 3.873115 2.147381 3.398206 47 H 2.146877 3.873811 1.084752 3.410090 2.159487 48 H 3.874784 2.148341 3.410272 1.084881 2.158360 31 32 33 34 35 31 C 0.000000 32 H 9.794303 0.000000 33 H 8.359562 3.254418 0.000000 34 H 9.995349 2.607702 1.779206 0.000000 35 H 8.269388 3.059456 4.260669 4.746750 0.000000 36 H 9.999002 2.497806 4.715393 4.528815 1.776171 37 H 9.053629 2.474958 4.853525 4.877956 1.774255 38 H 8.720660 4.034402 2.598032 3.460435 3.488491 39 H 10.545585 4.314865 4.529934 4.582034 3.542672 40 H 13.950554 4.493952 6.149619 4.651056 6.444027 41 H 13.021049 5.801935 6.602793 6.117955 5.556928 42 H 11.815110 4.914409 3.582818 2.547744 6.843762 43 H 6.635425 5.144821 4.667960 5.394773 5.924260 44 H 11.012570 6.969245 4.765687 5.189720 7.119865 45 H 4.581341 6.841929 5.913867 7.086070 6.709237 46 H 4.597524 5.574527 4.499199 6.023819 3.819639 47 H 2.675546 8.954874 7.709621 9.131093 8.201763 48 H 2.676029 8.049925 6.707630 8.356639 6.084907 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987509 4.819918 0.000000 39 H 3.163661 4.706411 2.416158 0.000000 40 H 4.939819 6.139099 6.057655 4.950979 0.000000 41 H 4.517932 6.285406 4.772591 2.499323 4.300202 42 H 6.420358 7.186802 4.508990 5.358897 4.694233 43 H 6.815395 5.591988 6.667521 8.346811 9.353455 44 H 7.264908 8.338187 3.664648 4.667132 7.150649 45 H 8.008684 6.741403 7.464009 9.318907 11.187773 46 H 5.527945 4.924984 4.392437 6.023770 9.496635 47 H 9.741319 8.536330 8.827610 10.760006 13.291248 48 H 7.847345 7.205740 6.459262 8.091257 11.925066 41 42 43 44 45 41 H 0.000000 42 H 6.243261 0.000000 43 H 10.485041 7.610205 0.000000 44 H 5.812640 4.167133 9.292817 0.000000 45 H 11.663410 9.204346 2.256686 10.073499 0.000000 46 H 8.488659 7.991703 4.794804 7.426562 4.297771 47 H 13.212228 11.095108 4.704871 11.240175 2.452714 48 H 10.531488 10.134307 6.345767 8.960358 4.959589 46 47 48 46 H 0.000000 47 H 4.957865 0.000000 48 H 2.480106 4.305954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739682 0.0624637 0.0595241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9807792657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000000 -0.000007 0.000003 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 5 cycles NFock= 5 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 0.000000135 -0.000000723 -0.000001944 2 9 0.000000241 -0.000002122 -0.000000295 3 9 -0.000001679 0.000001397 -0.000000251 4 8 -0.000001136 0.000002953 0.000000840 5 7 -0.000000731 0.000001768 0.000004311 6 7 -0.000001073 -0.000000878 0.000000047 7 7 -0.000001272 -0.000000714 0.000002031 8 7 0.000000597 -0.000001936 0.000004948 9 7 -0.000001790 0.000001700 0.000000205 10 6 -0.000000235 -0.000001238 0.000001460 11 6 0.000000827 -0.000000222 -0.000002145 12 6 0.000000367 -0.000001610 -0.000000236 13 6 -0.000000261 0.000000603 0.000000058 14 6 -0.000000697 0.000001592 -0.000002480 15 6 0.000000946 -0.000002084 -0.000002838 16 6 0.000001852 -0.000000573 0.000000108 17 6 -0.000000031 0.000002378 0.000000877 18 6 0.000001183 0.000001176 -0.000000848 19 6 -0.000002523 -0.000000338 -0.000002133 20 6 -0.000000866 0.000002230 0.000000282 21 6 0.000000311 -0.000003314 0.000003823 22 6 0.000000727 -0.000005121 -0.000002589 23 6 0.000002235 0.000001057 0.000002205 24 6 -0.000000174 -0.000000694 -0.000001697 25 6 0.000001489 0.000000795 0.000005322 26 6 0.000000100 -0.000001028 -0.000002789 27 6 -0.000000218 0.000000698 0.000000455 28 6 -0.000001022 -0.000000586 -0.000002602 29 6 0.000000394 0.000001702 -0.000000061 30 6 -0.000000406 0.000000633 -0.000000188 31 6 0.000001969 0.000002523 -0.000002243 32 1 0.000000694 -0.000002186 -0.000001683 33 1 0.000000112 -0.000000956 0.000001406 34 1 0.000000209 -0.000002702 0.000001428 35 1 -0.000000494 0.000001854 -0.000002154 36 1 -0.000000575 0.000001319 -0.000003045 37 1 0.000000185 0.000000404 -0.000004211 38 1 0.000000732 0.000001825 0.000001620 39 1 -0.000000626 0.000002848 0.000000644 40 1 0.000000814 -0.000001310 -0.000000094 41 1 -0.000000477 0.000003558 0.000001023 42 1 0.000000006 -0.000002795 0.000003972 43 1 0.000000984 -0.000003977 -0.000002264 44 1 -0.000000634 0.000001435 0.000006101 45 1 0.000000441 -0.000002882 -0.000001463 46 1 -0.000000489 0.000001873 -0.000001029 47 1 0.000000348 -0.000001396 -0.000001562 48 1 -0.000000488 0.000003064 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001960 RMS 0.000000504 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= -3.06D-10 DEPred=-4.90D-10 R= 6.26D-01 Trust test= 6.26D-01 RLast= 2.51D-04 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00034 0.00232 0.00280 0.00352 0.00518 Eigenvalues --- 0.00688 0.00977 0.01339 0.01414 0.01487 Eigenvalues --- 0.01791 0.01863 0.01933 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02158 0.02160 0.02171 Eigenvalues --- 0.02172 0.02187 0.02202 0.02206 0.02229 Eigenvalues --- 0.02237 0.02261 0.02269 0.02281 0.02457 Eigenvalues --- 0.02506 0.02534 0.02906 0.03876 0.04340 Eigenvalues --- 0.04834 0.04965 0.05484 0.05591 0.05625 Eigenvalues --- 0.05695 0.05903 0.06206 0.06325 0.06823 Eigenvalues --- 0.07071 0.08220 0.08687 0.09350 0.12556 Eigenvalues --- 0.14548 0.15176 0.15927 0.15970 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16020 0.16086 0.16129 0.16830 0.17295 Eigenvalues --- 0.17985 0.18865 0.20711 0.21654 0.22018 Eigenvalues --- 0.22632 0.22764 0.23400 0.23643 0.24116 Eigenvalues --- 0.24262 0.24506 0.24805 0.24929 0.25020 Eigenvalues --- 0.25148 0.25486 0.25881 0.26228 0.26551 Eigenvalues --- 0.27239 0.28068 0.28595 0.29428 0.31031 Eigenvalues --- 0.31899 0.32717 0.33822 0.34433 0.34472 Eigenvalues --- 0.34495 0.34576 0.34796 0.35103 0.35146 Eigenvalues --- 0.35397 0.35403 0.35478 0.35508 0.35539 Eigenvalues --- 0.35609 0.35665 0.35698 0.35933 0.36139 Eigenvalues --- 0.36785 0.41354 0.41611 0.42118 0.42419 Eigenvalues --- 0.42881 0.43826 0.44427 0.45328 0.46296 Eigenvalues --- 0.46643 0.46739 0.47378 0.47510 0.47702 Eigenvalues --- 0.48210 0.48499 0.48722 0.50125 0.52226 Eigenvalues --- 0.52918 0.53917 0.55503 0.56608 0.61663 Eigenvalues --- 0.64283 0.66060 1.26899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.42316075D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.39782816D-04 Quartic linear search produced a step of -0.26940. Iteration 1 RMS(Cart)= 0.00009901 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 3.30769 -0.00000 -0.00000 0.00001 0.00001 3.30770 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53362 0.00000 -0.00000 0.00000 0.00000 2.53362 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19833 -0.00000 -0.00000 -0.00000 -0.00000 2.19833 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92387 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06781 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00001 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.63000 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77838 R34 2.62138 -0.00000 0.00000 -0.00001 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87021 0.00000 -0.00000 0.00001 0.00001 1.87022 A3 2.09770 -0.00000 0.00000 -0.00001 -0.00001 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 0.00000 1.91010 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91903 0.00000 0.00000 0.00000 0.00000 1.91903 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92592 -0.00000 0.00000 -0.00001 -0.00000 1.92592 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85465 0.00000 0.00000 0.00000 0.00000 1.85465 A18 1.91977 0.00000 0.00000 0.00000 0.00000 1.91977 A19 1.89958 -0.00000 0.00000 -0.00001 -0.00000 1.89958 A20 1.87193 -0.00000 -0.00000 0.00000 -0.00000 1.87193 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92545 -0.00000 -0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 -0.00000 0.00000 0.00000 1.93097 A32 1.91989 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19276 0.00000 -0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 -0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 -0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12379 0.00000 -0.00000 0.00001 0.00000 2.12380 A51 2.06671 0.00000 -0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92738 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21162 0.00000 -0.00000 0.00000 0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 0.00000 2.10607 A59 2.25407 -0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 -0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 -0.00000 0.00000 2.12892 A63 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 0.00000 0.00000 2.00229 A67 2.12287 0.00000 -0.00000 0.00000 0.00000 2.12287 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 0.00000 -0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 -0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 -0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 -0.00000 0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 A85 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00673 -0.00000 -0.00001 -0.00001 -0.00002 0.00671 D2 3.12038 -0.00000 -0.00001 -0.00001 -0.00002 3.12037 D3 -0.00409 0.00000 0.00001 0.00001 0.00003 -0.00406 D4 3.13489 0.00000 0.00000 -0.00001 -0.00001 3.13488 D5 -2.80173 0.00000 -0.00000 0.00004 0.00004 -2.80169 D6 -0.72246 0.00000 -0.00000 0.00005 0.00004 -0.72242 D7 1.40041 0.00000 -0.00001 0.00004 0.00003 1.40045 D8 3.11309 0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00095 0.00000 0.00001 0.00001 0.00001 -0.00094 D10 -0.98308 0.00000 0.00001 -0.00002 -0.00001 -0.98309 D11 1.10346 0.00000 0.00001 -0.00002 -0.00001 1.10345 D12 -3.12112 0.00000 0.00001 -0.00002 -0.00001 -3.12113 D13 2.12443 -0.00000 0.00000 -0.00003 -0.00003 2.12440 D14 -2.07222 -0.00000 0.00000 -0.00003 -0.00003 -2.07225 D15 -0.01361 0.00000 0.00000 -0.00003 -0.00003 -0.01364 D16 -0.00408 -0.00000 -0.00001 -0.00001 -0.00001 -0.00409 D17 -3.13876 -0.00000 -0.00000 -0.00001 -0.00001 -3.13877 D18 -3.11442 -0.00000 -0.00000 0.00001 0.00001 -3.11442 D19 0.03408 0.00000 0.00000 0.00001 0.00001 0.03409 D20 -0.00734 0.00000 0.00001 -0.00000 0.00001 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00001 -3.11940 D22 0.00416 0.00000 -0.00000 0.00001 0.00001 0.00417 D23 -3.13473 -0.00000 -0.00000 0.00000 0.00000 -3.13473 D24 0.00575 -0.00000 -0.00001 -0.00000 -0.00001 0.00574 D25 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D28 -0.00812 0.00000 0.00001 0.00000 0.00001 -0.00811 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92025 -0.00000 -0.00000 -0.00002 -0.00003 -0.92028 D31 1.24956 -0.00000 -0.00000 -0.00002 -0.00002 1.24953 D32 -2.98547 -0.00000 -0.00001 -0.00002 -0.00002 -2.98549 D33 -2.99046 -0.00000 -0.00000 -0.00002 -0.00003 -2.99048 D34 -0.82064 0.00000 -0.00000 -0.00002 -0.00003 -0.82067 D35 1.22751 0.00000 -0.00000 -0.00002 -0.00002 1.22749 D36 1.17592 -0.00000 -0.00001 -0.00002 -0.00002 1.17589 D37 -2.93746 0.00000 -0.00001 -0.00002 -0.00002 -2.93748 D38 -0.88930 0.00000 -0.00001 -0.00001 -0.00002 -0.88932 D39 1.15859 -0.00000 0.00000 -0.00001 -0.00001 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 -0.00001 -0.00000 -3.02601 D42 -3.07386 -0.00000 0.00000 -0.00000 -0.00000 -3.07386 D43 1.12470 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97527 -0.00000 0.00000 -0.00000 0.00000 -0.97527 D45 -0.96779 0.00000 0.00001 -0.00001 -0.00000 -0.96779 D46 -3.05242 0.00000 0.00001 -0.00000 0.00000 -3.05242 D47 1.13080 0.00000 0.00001 -0.00001 -0.00000 1.13080 D48 -3.09717 0.00000 0.00000 -0.00001 -0.00001 -3.09718 D49 0.05000 0.00000 0.00000 -0.00001 -0.00001 0.05000 D50 1.12595 0.00000 0.00000 -0.00001 -0.00001 1.12594 D51 -2.01006 0.00000 0.00000 -0.00001 -0.00001 -2.01007 D52 -0.98668 -0.00000 0.00000 -0.00001 -0.00001 -0.98669 D53 2.16049 -0.00000 0.00000 -0.00001 -0.00001 2.16048 D54 1.12738 -0.00000 0.00001 -0.00003 -0.00002 1.12736 D55 -0.97556 0.00000 0.00001 -0.00003 -0.00002 -0.97558 D56 -3.06397 -0.00000 0.00001 -0.00003 -0.00002 -3.06399 D57 -1.07172 -0.00000 0.00001 -0.00003 -0.00002 -1.07174 D58 3.10853 -0.00000 0.00001 -0.00003 -0.00002 3.10850 D59 1.02012 -0.00000 0.00001 -0.00003 -0.00002 1.02009 D60 -3.11784 0.00000 0.00001 -0.00003 -0.00002 -3.11786 D61 1.06241 0.00000 0.00001 -0.00003 -0.00002 1.06239 D62 -1.02600 0.00000 0.00001 -0.00003 -0.00002 -1.02602 D63 1.93375 0.00000 0.00001 -0.00003 -0.00002 1.93373 D64 -1.23936 0.00000 0.00002 -0.00003 -0.00002 -1.23938 D65 -2.16749 -0.00000 0.00001 -0.00002 -0.00002 -2.16751 D66 0.94259 -0.00000 0.00001 -0.00003 -0.00002 0.94257 D67 -0.10422 -0.00000 0.00001 -0.00003 -0.00002 -0.10425 D68 3.00585 -0.00000 0.00002 -0.00003 -0.00002 3.00583 D69 -0.00062 0.00000 -0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 -0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00746 0.00000 0.00000 -0.00000 0.00000 0.00746 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12891 0.00000 -0.00000 0.00000 -0.00000 -3.12891 D77 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 0.00000 -0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 0.00000 0.00000 -0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00098 -0.00000 -0.00001 -0.00002 -0.00003 0.00096 D86 -3.13771 -0.00000 -0.00000 0.00001 0.00001 -3.13770 D87 3.13964 -0.00000 -0.00001 -0.00001 -0.00002 3.13962 D88 0.00094 0.00000 0.00000 0.00002 0.00002 0.00097 D89 -3.06635 0.00000 0.00002 0.00015 0.00017 -3.06618 D90 0.07579 0.00000 0.00002 0.00015 0.00017 0.07596 D91 0.07830 -0.00000 0.00002 0.00014 0.00016 0.07846 D92 -3.06275 -0.00000 0.00002 0.00014 0.00016 -3.06259 D93 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00234 -0.00000 -0.00000 0.00000 0.00000 -0.00234 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13794 0.00000 -0.00000 0.00000 0.00000 3.13795 D101 -3.13771 -0.00000 0.00000 0.00001 0.00001 -3.13770 D102 0.00960 0.00000 0.00000 0.00002 0.00002 0.00962 D103 0.00334 -0.00000 0.00000 0.00001 0.00001 0.00335 D104 -3.13254 0.00000 0.00000 0.00002 0.00002 -3.13251 D105 3.13842 0.00000 -0.00000 -0.00001 -0.00001 3.13841 D106 -0.00135 0.00000 -0.00000 -0.00000 -0.00001 -0.00135 D107 -0.00264 0.00000 -0.00000 -0.00001 -0.00001 -0.00265 D108 3.14077 0.00000 -0.00000 -0.00001 -0.00001 3.14077 D109 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 -0.00000 -0.00002 -0.00002 3.13420 D112 -0.00465 -0.00000 -0.00000 -0.00001 -0.00001 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00001 -0.00001 3.13830 D120 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000624 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-2.301025D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750078 -1.716941 2.570081 2 9 0 -3.569138 -1.123998 1.740391 3 9 0 -7.011482 -1.113602 -1.428616 4 8 0 -0.871645 0.275396 -1.264340 5 7 0 -2.122026 2.042593 0.714884 6 7 0 1.547872 -1.021106 0.236562 7 7 0 -1.813656 2.737668 -0.402212 8 7 0 -3.474183 3.765204 0.724535 9 7 0 8.648088 0.957712 -1.666347 10 6 0 -1.559271 -0.214800 -0.140730 11 6 0 -0.888237 -1.566572 0.262697 12 6 0 -1.431703 0.804096 1.016653 13 6 0 -3.037257 -0.461105 -0.474547 14 6 0 -0.806547 -2.523804 -0.929576 15 6 0 0.476505 -1.386739 0.873061 16 6 0 -3.968856 -0.899515 0.467985 17 6 0 -3.518355 -0.256836 -1.770158 18 6 0 2.650198 -0.972089 1.061023 19 6 0 -5.304778 -1.125884 0.179677 20 6 0 -4.850681 -0.470490 -2.111008 21 6 0 -3.113177 2.666976 1.370199 22 6 0 2.403009 -1.318294 2.367221 23 6 0 -5.723128 -0.901918 -1.123807 24 6 0 3.945424 -0.566071 0.496048 25 6 0 -2.654800 3.758616 -0.352675 26 6 0 5.122854 -0.581342 1.259880 27 6 0 4.015265 -0.149999 -0.842113 28 6 0 6.332348 -0.190517 0.709782 29 6 0 5.219870 0.242556 -1.403834 30 6 0 6.388296 0.225329 -0.629170 31 6 0 7.633837 0.628920 -1.201088 32 1 0 -1.530563 -2.010841 1.029122 33 1 0 -0.372728 1.027401 1.169473 34 1 0 -1.852026 0.410600 1.942007 35 1 0 -0.151266 -2.114533 -1.699806 36 1 0 -1.797588 -2.688188 -1.360206 37 1 0 -0.407169 -3.489034 -0.607453 38 1 0 -1.065066 1.231366 -1.326266 39 1 0 -2.813444 0.072209 -2.525224 40 1 0 -5.990433 -1.464524 0.947151 41 1 0 -5.210741 -0.308528 -3.120711 42 1 0 -3.527597 2.296622 2.297550 43 1 0 3.086174 -1.357655 3.203580 44 1 0 -2.667965 4.520405 -1.120172 45 1 0 5.101874 -0.906117 2.294845 46 1 0 3.106765 -0.138420 -1.433560 47 1 0 7.236296 -0.207159 1.309188 48 1 0 5.262348 0.563770 -2.439201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437972 0.000000 3 F 8.751880 4.678936 0.000000 4 O 4.615429 4.273544 6.297134 0.000000 5 N 5.081815 3.629475 6.201849 2.933218 0.000000 6 N 2.562415 5.334405 8.720316 3.128529 4.804498 7 N 5.937239 4.752360 6.550052 2.773704 1.351342 8 N 7.162705 4.994524 6.399319 4.786187 2.189933 9 N 9.353056 12.853015 15.797752 9.552617 11.083438 10 C 3.864973 2.899107 5.673896 1.405568 2.478829 11 C 2.833850 3.093005 6.368661 2.392690 3.840935 12 C 3.678170 2.968159 6.386770 2.407513 1.449650 13 C 5.019043 2.372398 4.138897 2.419934 2.919058 14 C 3.914295 4.089020 6.382705 2.819898 5.028590 15 C 1.750358 4.145904 7.838512 3.024680 4.305543 16 C 5.230232 1.352473 3.591727 3.738192 3.482490 17 C 6.260120 3.616421 3.612843 2.746670 3.662314 18 C 2.538211 6.258175 9.978296 4.400786 5.655285 19 C 6.536410 2.334154 2.345122 4.868412 4.522787 20 C 7.405048 4.111289 2.355485 4.135931 4.663348 21 C 5.965164 3.836199 6.109248 4.205344 1.342263 22 C 1.712382 6.008095 10.152976 5.143097 5.873817 23 C 7.497431 3.590630 1.340736 4.994267 5.001886 24 C 3.979491 7.637297 11.138129 5.197229 6.608099 25 C 7.079366 5.390441 6.623959 4.017909 2.090039 26 C 4.703975 8.722160 12.439992 6.560465 7.724658 27 C 4.975924 8.071008 11.084298 4.923528 6.700600 28 C 6.078850 9.998648 13.545576 7.484100 8.744327 29 C 6.293701 9.433996 12.306330 6.093201 7.850640 30 C 6.767357 10.324049 13.490215 7.287846 8.805369 31 C 8.192125 11.714592 14.750373 8.513061 10.042225 32 H 2.768077 2.334134 6.073383 3.304697 4.108394 33 H 3.279300 3.895061 7.443589 2.595742 2.072996 34 H 3.419335 2.311733 6.348565 3.355606 2.059644 35 H 4.382058 4.949542 6.938153 2.533838 5.195798 36 H 4.783417 3.898561 5.446897 3.106346 5.176055 37 H 3.817886 4.593888 7.066394 3.849438 5.940388 38 H 5.212368 4.606788 6.392903 0.977305 2.437529 39 H 6.470075 4.494157 4.498024 2.324154 3.854708 40 H 6.937730 2.570575 2.609589 5.841233 5.226700 41 H 8.360628 5.195205 2.598846 4.755505 5.457079 42 H 5.872092 3.465947 6.136073 4.881239 2.131898 43 H 2.446989 6.818262 11.112131 6.188174 6.699302 44 H 8.012832 6.391730 7.120626 4.611686 3.131298 45 H 4.435236 8.691452 12.674407 7.053134 7.960898 46 H 4.906612 7.457412 10.165132 4.003451 6.059116 47 H 6.777928 10.852830 14.536725 8.520247 9.643276 48 H 7.117241 9.915275 12.429069 6.252146 8.164812 6 7 8 9 10 6 N 0.000000 7 N 5.082941 0.000000 8 N 6.954705 2.254493 0.000000 9 N 7.612480 10.687112 12.670745 0.000000 10 C 3.232154 2.974921 4.500667 10.387130 0.000000 11 C 2.496567 4.452526 5.943757 10.051603 1.562154 12 C 3.580192 2.428532 3.609047 10.431888 1.547242 13 C 4.673616 3.425577 4.414792 11.831344 1.535103 14 C 3.026759 5.382887 7.028797 10.102174 2.553501 15 C 1.298709 4.886910 6.494036 8.872418 2.558436 16 C 5.522919 4.316391 4.697885 12.930272 2.577881 17 C 5.502517 3.707335 4.733101 12.227356 2.548493 18 C 1.377411 5.985762 7.750046 6.865666 4.442671 19 C 6.853687 5.239615 5.250780 14.227847 3.868017 20 C 6.837818 4.736643 5.279787 13.581394 3.844575 21 C 6.050823 2.198907 1.324127 12.266602 3.605851 22 C 2.315014 6.473087 7.942403 7.775017 4.817383 23 C 7.398125 5.389922 5.500559 14.501187 4.333160 24 C 2.454108 6.699893 8.594342 5.395639 5.552526 25 C 6.391822 1.323749 1.353445 11.718620 4.127122 26 C 3.744471 7.867245 9.648217 4.833091 6.837167 27 C 2.830264 6.519851 8.595058 4.834194 5.618860 28 C 4.879039 8.727438 10.574308 3.510993 7.937355 29 C 4.215604 7.529895 9.619021 3.511842 6.910960 30 C 5.072750 8.581106 10.565591 2.592061 7.974717 31 C 6.467487 9.712885 11.701812 1.163304 9.292440 32 H 3.329337 4.967615 6.101895 10.939963 2.143628 33 H 2.958954 2.733401 4.160836 9.456312 2.160459 34 H 4.064189 3.303344 3.920077 11.116292 2.194225 35 H 2.798602 5.290666 7.175689 9.320324 2.832345 36 H 4.064595 5.509802 6.985941 11.067902 2.767952 37 H 3.259634 6.386873 7.987786 10.143593 3.502252 38 H 3.787283 1.919169 4.053389 9.722958 1.934200 39 H 5.276730 3.551257 4.963438 11.527727 2.709453 40 H 7.584695 6.076567 5.807850 15.065985 4.730803 41 H 7.580099 5.311283 5.864881 13.992343 4.714054 42 H 6.404325 3.228131 2.152664 12.874488 4.015813 43 H 3.358993 7.333604 8.684908 7.746741 5.837010 44 H 7.093825 2.103202 2.150177 11.876200 4.960915 45 H 4.108610 8.268968 9.891201 5.633874 7.126064 46 H 2.449201 5.791899 7.950127 5.653491 4.842430 47 H 5.845613 9.669670 11.438349 3.493407 8.914276 48 H 4.844468 7.677564 9.827786 3.495101 7.240416 11 12 13 14 15 11 C 0.000000 12 C 2.546344 0.000000 13 C 2.526633 2.530259 0.000000 14 C 1.531170 3.905578 3.072108 0.000000 15 C 1.505791 2.908889 3.875483 2.487698 0.000000 16 C 3.158690 3.104910 1.395868 3.819907 4.490291 17 C 3.572874 3.639506 1.397065 3.633129 4.921605 18 C 3.675766 4.451822 5.913224 4.280116 2.220856 19 C 4.439248 4.407500 2.451855 4.839287 5.828555 20 C 4.747298 4.805855 2.442663 4.686886 6.174391 21 C 4.909159 2.534298 3.632319 6.128107 5.437422 22 C 3.914456 4.586240 6.197331 4.756404 2.438978 23 C 5.073493 5.090027 2.798171 5.180831 6.531308 24 C 4.941633 5.573319 7.050596 5.333512 3.584554 25 C 5.644205 3.478536 4.238770 6.574013 6.146720 26 C 6.172379 6.703791 8.343266 6.612463 4.731474 27 C 5.222224 5.833933 7.068943 5.375172 4.122398 28 C 7.364120 7.833513 9.448034 7.687362 5.979005 29 C 6.584774 7.100529 8.338997 6.647961 5.508027 30 C 7.546806 8.012247 9.451780 7.708031 6.309099 31 C 8.921244 9.334510 10.751198 9.014071 7.719609 32 H 1.094241 2.816700 2.633027 2.150308 2.107648 33 H 2.795834 1.093000 3.466723 4.147923 2.576262 34 H 2.767341 1.089858 2.829200 4.236713 3.129717 35 H 2.166750 4.187727 3.544577 1.090941 2.746530 36 H 2.172270 4.240209 2.698346 1.092990 3.442783 37 H 2.164358 4.703015 4.012901 1.093130 2.718905 38 H 3.222504 2.409616 2.734852 3.784904 3.750727 39 H 3.763579 3.871660 2.130678 3.648700 4.949811 40 H 5.148912 5.092492 3.427729 5.613987 6.467831 41 H 5.631533 5.712865 3.427754 5.394946 7.032604 42 H 5.102069 2.874213 3.940813 6.407414 5.623979 43 H 4.948574 5.465074 7.199224 5.796219 3.498933 44 H 6.490843 4.461537 5.036730 7.288490 6.982479 45 H 6.359815 6.873589 8.608891 6.922661 4.862767 46 H 4.569130 5.243050 6.226783 4.610647 3.714439 47 H 8.303685 8.731691 10.430344 8.664077 6.875782 48 H 7.047574 7.537308 8.590324 6.974494 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371766 0.000000 18 C 6.645964 6.824824 0.000000 19 C 1.385298 2.783596 8.005127 0.000000 20 C 2.759146 1.391733 8.159447 2.425486 0.000000 21 C 3.777040 4.309836 6.823113 4.539410 4.998142 22 C 6.662067 7.301175 1.373723 8.014508 8.566758 23 C 2.368814 2.386404 8.653959 1.387173 1.386312 24 C 7.921351 7.806364 1.470258 9.272524 9.174822 25 C 4.909013 4.344978 7.247145 5.582484 5.079269 26 C 9.131676 9.162801 2.511225 10.497564 10.528370 27 C 8.125535 7.591319 2.482170 9.426537 8.962021 28 C 10.328405 10.158290 3.780536 11.686685 11.536697 29 C 9.446731 8.760147 3.762193 10.730720 10.120501 30 C 10.475668 9.983791 4.273633 11.798643 11.357580 31 C 11.821353 11.201776 5.702371 13.129874 12.565821 32 H 2.737735 3.855363 4.307991 3.968552 4.822477 33 H 4.139714 4.492846 3.625990 5.471878 5.749548 34 H 2.893114 4.123384 4.791449 4.169902 5.118123 35 H 4.555171 3.846203 4.095797 5.573918 4.995645 36 H 3.355002 3.006754 5.346975 4.136715 3.847501 37 H 4.532967 4.634487 4.297245 5.494599 5.578269 38 H 4.023927 2.903517 4.935337 5.079335 4.224099 39 H 3.352391 1.084110 6.618391 3.867643 2.148589 40 H 2.153046 3.866969 8.655401 1.083428 3.411668 41 H 3.843213 2.165833 8.928694 3.401393 1.084147 42 H 3.709084 4.802758 7.097789 4.399694 5.370554 43 H 7.580687 8.340844 2.220200 8.922207 9.592997 44 H 5.795696 4.895679 7.950343 6.365765 5.536699 45 H 9.252870 9.552704 2.745429 10.621705 10.892872 46 H 7.366108 6.634722 2.669532 8.621581 7.993132 47 H 11.257993 11.186928 4.656071 12.625307 12.564319 48 H 9.788159 8.844306 4.629660 11.017150 10.171075 21 22 23 24 25 21 C 0.000000 22 C 6.877844 0.000000 23 C 5.076309 8.854081 0.000000 24 C 7.812847 2.538932 9.809058 0.000000 25 C 2.090474 7.665134 5.632926 7.936384 0.000000 26 C 8.854148 3.027682 11.109458 1.403571 9.051378 27 C 7.977741 3.776786 9.771440 1.403092 7.746391 28 C 9.890367 4.411201 12.214853 2.425722 9.873869 29 C 9.111133 4.959014 11.006246 2.426447 8.687810 30 C 10.011848 5.219545 12.173822 2.803579 9.712783 31 C 11.236702 6.624654 13.444625 4.232335 10.787531 32 H 4.950047 4.212258 4.841737 5.688406 6.038203 33 H 3.199774 3.826435 6.132552 4.651783 3.870958 34 H 2.647395 4.612505 5.109535 6.054346 4.137538 35 H 6.407860 4.868165 5.731305 4.899222 6.525053 36 H 6.153345 5.780600 4.319318 6.397753 6.581125 37 H 7.009282 4.632267 5.934577 5.357844 7.592442 38 H 3.677860 5.671875 5.127322 5.626422 3.140402 39 H 4.690093 7.285664 3.373300 7.430867 4.281908 40 H 5.052412 8.513980 2.162602 9.986589 6.332234 41 H 5.781148 9.439609 2.145292 9.847976 5.544052 42 H 1.081150 6.945830 5.172688 8.202832 3.150062 43 H 7.615175 1.080629 9.825364 2.948838 8.472423 44 H 3.136138 8.483342 6.223795 8.498312 1.081456 45 H 9.006054 2.731117 11.351998 2.165335 9.430539 46 H 7.376922 4.041449 8.868251 2.147003 7.039234 47 H 10.741320 5.070968 13.204121 3.408790 10.785310 48 H 9.438454 5.900820 11.160609 3.409767 8.788735 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385001 2.789066 0.000000 29 C 2.789909 1.385895 2.427453 0.000000 30 C 2.412586 2.411948 1.403157 1.402006 0.000000 31 C 3.718351 3.718822 2.452911 2.453083 1.428757 32 H 6.809160 6.141698 8.077185 7.520999 8.393969 33 H 5.726922 4.968624 6.830277 6.206049 7.042008 34 H 7.078007 6.518489 8.298415 7.825254 8.634129 35 H 6.239131 4.685618 7.179498 5.873038 7.027595 36 H 7.693904 6.363968 8.753232 7.604991 8.719615 37 H 6.520947 5.546363 7.618163 6.798718 7.744373 38 H 6.947259 5.286997 7.803139 6.362719 7.553189 39 H 8.816969 7.036583 9.704627 8.112994 9.396302 40 H 11.152710 10.249070 12.390737 11.580680 12.592590 41 H 11.227073 9.504542 12.162627 10.585321 11.875624 42 H 9.175496 8.528669 10.292005 9.717901 10.544234 43 H 2.920393 4.323109 4.256628 5.323683 5.300926 44 H 9.611936 8.158158 10.322168 8.977661 10.035169 45 H 1.084929 3.404840 2.130393 3.874738 3.388939 46 H 3.393436 1.084120 3.873114 2.147381 3.398206 47 H 2.146877 3.873809 1.084752 3.410088 2.159486 48 H 3.874782 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794304 0.000000 33 H 8.359630 3.254412 0.000000 34 H 9.995414 2.607695 1.779207 0.000000 35 H 8.269406 3.059454 4.260699 4.746755 0.000000 36 H 9.999014 2.497797 4.715411 4.528803 1.776171 37 H 9.053603 2.474963 4.853538 4.877960 1.774253 38 H 8.720638 4.034407 2.598008 3.460429 3.488496 39 H 10.545564 4.314887 4.529930 4.582028 3.542646 40 H 13.950561 4.493954 6.149612 4.651047 6.443971 41 H 13.021019 5.801956 6.602784 6.117943 5.556880 42 H 11.815214 4.914396 3.582831 2.547749 6.843738 43 H 6.635421 5.144820 4.667985 5.394822 5.924278 44 H 11.012598 6.969241 4.765675 5.189720 7.119842 45 H 4.581345 6.841906 5.914069 7.086251 6.709171 46 H 4.597525 5.574546 4.499087 6.023742 3.819774 47 H 2.675547 8.954859 7.709792 9.131247 8.201718 48 H 2.676028 8.049939 6.707574 8.356599 6.085000 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819927 0.000000 39 H 3.163703 4.706426 2.416189 0.000000 40 H 4.939757 6.139077 6.057680 4.950979 0.000000 41 H 4.517939 6.285410 4.772622 2.499320 4.300203 42 H 6.420314 7.186787 4.508976 5.358840 4.694183 43 H 6.815394 5.591976 6.667483 8.346807 9.353485 44 H 7.264914 8.338176 3.664633 4.667095 7.150664 45 H 8.008605 6.741242 7.464076 9.318929 11.187822 46 H 5.528053 4.925119 4.392266 6.023700 9.496596 47 H 9.741264 8.536203 8.827660 10.760019 13.291290 48 H 7.847429 7.205827 6.459139 8.091195 11.925034 41 42 43 44 45 41 H 0.000000 42 H 6.243182 0.000000 43 H 10.485043 7.610295 0.000000 44 H 5.812612 4.167133 9.292821 0.000000 45 H 11.663420 9.204635 2.256708 10.073721 0.000000 46 H 8.488599 7.991580 4.794791 7.426329 4.297769 47 H 13.212229 11.095366 4.704877 11.240375 2.452716 48 H 10.531427 10.134234 6.345753 8.960171 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480106 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739690 0.0624636 0.0595239 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9811872502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 0.000004 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1624 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2505 989. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 -0.000002941 -0.000002927 2 9 0.000000029 -0.000002225 -0.000000314 3 9 -0.000000783 0.000001424 0.000000128 4 8 -0.000000100 0.000001191 0.000000365 5 7 -0.000000343 -0.000001351 0.000004228 6 7 -0.000000114 -0.000000231 -0.000000420 7 7 -0.000000595 0.000001115 0.000003996 8 7 0.000001296 -0.000001544 0.000004390 9 7 -0.000001423 0.000001946 -0.000000204 10 6 0.000000047 -0.000000541 0.000001504 11 6 0.000000295 -0.000000154 -0.000001956 12 6 0.000000346 -0.000001288 0.000000532 13 6 -0.000000384 0.000000719 -0.000001403 14 6 -0.000000187 0.000000872 -0.000003101 15 6 0.000000667 -0.000001085 -0.000001217 16 6 0.000000255 -0.000000869 0.000000855 17 6 -0.000000122 0.000002192 0.000000846 18 6 -0.000000009 -0.000001485 -0.000001951 19 6 -0.000000616 -0.000000334 -0.000000692 20 6 -0.000001089 0.000002135 0.000000738 21 6 0.000000767 -0.000002396 0.000003828 22 6 0.000000843 -0.000002660 -0.000001598 23 6 0.000001083 0.000001365 0.000000407 24 6 0.000000461 -0.000000651 -0.000001393 25 6 -0.000000980 0.000001491 0.000004649 26 6 0.000000797 -0.000000971 -0.000002256 27 6 -0.000000271 0.000001204 -0.000001276 28 6 -0.000001063 -0.000000981 -0.000001355 29 6 -0.000000101 0.000001557 0.000000149 30 6 -0.000000196 0.000001059 -0.000001318 31 6 0.000001086 0.000001958 -0.000001252 32 1 0.000000770 -0.000001628 -0.000001854 33 1 0.000000244 -0.000001273 0.000001481 34 1 0.000000287 -0.000002560 0.000001106 35 1 -0.000000362 0.000002047 -0.000002273 36 1 -0.000000267 0.000001543 -0.000002744 37 1 -0.000000027 0.000000645 -0.000004102 38 1 -0.000000400 0.000001736 0.000001924 39 1 -0.000000300 0.000002944 0.000000846 40 1 0.000000459 -0.000001374 -0.000000215 41 1 -0.000000641 0.000003559 0.000000865 42 1 0.000000211 -0.000002672 0.000003802 43 1 0.000000981 -0.000003665 -0.000002264 44 1 -0.000000462 0.000001419 0.000006020 45 1 0.000000459 -0.000002751 -0.000001693 46 1 -0.000000258 0.000001795 -0.000000780 47 1 0.000000447 -0.000001390 -0.000001533 48 1 -0.000000583 0.000003103 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006020 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001179 RMS 0.000000282 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.10D-10 DEPred=-2.30D-10 R= 9.13D-01 Trust test= 9.13D-01 RLast= 3.64D-04 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00038 0.00242 0.00279 0.00367 0.00519 Eigenvalues --- 0.00651 0.00979 0.01337 0.01418 0.01495 Eigenvalues --- 0.01791 0.01868 0.01929 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02158 0.02161 0.02171 Eigenvalues --- 0.02172 0.02187 0.02203 0.02206 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02458 Eigenvalues --- 0.02506 0.02576 0.02906 0.03866 0.04619 Eigenvalues --- 0.04832 0.04951 0.05510 0.05596 0.05668 Eigenvalues --- 0.05697 0.05893 0.06300 0.06387 0.06817 Eigenvalues --- 0.07136 0.08159 0.08759 0.09346 0.12523 Eigenvalues --- 0.14628 0.15402 0.15919 0.15967 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16013 0.16095 0.16166 0.16920 0.17306 Eigenvalues --- 0.18137 0.18802 0.20240 0.21742 0.22029 Eigenvalues --- 0.22642 0.22861 0.23324 0.23800 0.24077 Eigenvalues --- 0.24149 0.24526 0.24816 0.24919 0.25006 Eigenvalues --- 0.25105 0.25585 0.25889 0.26328 0.26601 Eigenvalues --- 0.27235 0.28357 0.29003 0.29627 0.31249 Eigenvalues --- 0.31858 0.33191 0.33696 0.34446 0.34477 Eigenvalues --- 0.34519 0.34560 0.34810 0.34990 0.35271 Eigenvalues --- 0.35392 0.35402 0.35458 0.35496 0.35527 Eigenvalues --- 0.35562 0.35611 0.35760 0.35912 0.36119 Eigenvalues --- 0.36472 0.41193 0.41595 0.42329 0.42725 Eigenvalues --- 0.42941 0.43751 0.44729 0.45435 0.46340 Eigenvalues --- 0.46596 0.46856 0.47385 0.47468 0.47653 Eigenvalues --- 0.48093 0.48608 0.49380 0.50209 0.52272 Eigenvalues --- 0.53021 0.54196 0.55993 0.56469 0.61273 Eigenvalues --- 0.64210 0.66723 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.17458155D-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: 0.39366 0.60634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53362 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19833 -0.00000 0.00000 -0.00000 -0.00000 2.19833 R16 2.95204 0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89349 0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77838 0.00000 0.00000 -0.00000 0.00000 2.77838 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00001 0.00001 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 0.00000 2.09770 A4 1.91010 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91903 0.00000 -0.00000 0.00001 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85465 0.00000 -0.00000 0.00001 0.00000 1.85465 A18 1.91977 0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87193 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 0.00000 0.00000 -0.00000 0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 -0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 -0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 -0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 -0.00000 0.00000 0.00000 2.09519 A54 1.92738 -0.00000 0.00000 -0.00000 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-0.00000 -3.14015 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00001 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000491 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.893460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750075 -1.716945 2.570064 2 9 0 -3.569139 -1.124031 1.740381 3 9 0 -7.011483 -1.113587 -1.428624 4 8 0 -0.871653 0.275421 -1.264332 5 7 0 -2.122041 2.042587 0.714913 6 7 0 1.547879 -1.021102 0.236552 7 7 0 -1.813682 2.737674 -0.402180 8 7 0 -3.474201 3.765195 0.724588 9 7 0 8.648109 0.957662 -1.666357 10 6 0 -1.559274 -0.214795 -0.140727 11 6 0 -0.888231 -1.566569 0.262676 12 6 0 -1.431711 0.804089 1.016667 13 6 0 -3.037259 -0.461100 -0.474547 14 6 0 -0.806537 -2.523779 -0.929615 15 6 0 0.476510 -1.386738 0.873045 16 6 0 -3.968857 -0.899528 0.467979 17 6 0 -3.518359 -0.256808 -1.770154 18 6 0 2.650201 -0.972086 1.061017 19 6 0 -5.304778 -1.125894 0.179667 20 6 0 -4.850685 -0.470460 -2.111007 21 6 0 -3.113187 2.666962 1.370241 22 6 0 2.403007 -1.318297 2.367213 23 6 0 -5.723129 -0.901906 -1.123812 24 6 0 3.945430 -0.566072 0.496045 25 6 0 -2.654827 3.758620 -0.352628 26 6 0 5.122834 -0.581212 1.259918 27 6 0 4.015301 -0.150136 -0.842157 28 6 0 6.332332 -0.190402 0.709818 29 6 0 5.219910 0.242405 -1.403879 30 6 0 6.388311 0.225303 -0.629175 31 6 0 7.633856 0.628881 -1.201095 32 1 0 -1.530551 -2.010859 1.029094 33 1 0 -0.372737 1.027399 1.169489 34 1 0 -1.852032 0.410580 1.942017 35 1 0 -0.151262 -2.114487 -1.699839 36 1 0 -1.797578 -2.688161 -1.360246 37 1 0 -0.407150 -3.489011 -0.607513 38 1 0 -1.065082 1.231390 -1.326245 39 1 0 -2.813448 0.072251 -2.525214 40 1 0 -5.990431 -1.464549 0.947137 41 1 0 -5.210746 -0.308480 -3.120706 42 1 0 -3.527600 2.296601 2.297592 43 1 0 3.086171 -1.357674 3.203572 44 1 0 -2.668001 4.520416 -1.120118 45 1 0 5.101833 -0.905866 2.294921 46 1 0 3.106820 -0.138654 -1.433636 47 1 0 7.236259 -0.206942 1.309259 48 1 0 5.262409 0.563510 -2.439279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437964 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615421 4.273546 6.297131 0.000000 5 N 5.081802 3.629482 6.201841 2.933216 0.000000 6 N 2.562414 5.334413 8.720324 3.128539 4.804511 7 N 5.937231 4.752363 6.550034 2.773700 1.351343 8 N 7.162691 4.994534 6.399313 4.786186 2.189933 9 N 9.353060 12.853032 15.797766 9.552640 11.083485 10 C 3.864962 2.899109 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368666 2.392688 3.840939 12 C 3.678157 2.968165 6.386766 2.407511 1.449651 13 C 5.019034 2.372400 4.138896 2.419933 2.919056 14 C 3.914303 4.089027 6.382712 2.819893 5.028590 15 C 1.750357 4.145909 7.838516 3.024680 4.305548 16 C 5.230224 1.352473 3.591727 3.738192 3.482491 17 C 6.260113 3.616422 3.612843 2.746667 3.662305 18 C 2.538212 6.258180 9.978301 4.400793 5.655293 19 C 6.536404 2.334154 2.345122 4.868411 4.522784 20 C 7.405043 4.111290 2.355485 4.135927 4.663338 21 C 5.965149 3.836212 6.109248 4.205344 1.342262 22 C 1.712382 6.008093 10.152976 5.143098 5.873815 23 C 7.497425 3.590629 1.340737 4.994264 5.001878 24 C 3.979492 7.637305 11.138136 5.197242 6.608117 25 C 7.079356 5.390448 6.623943 4.017908 2.090041 26 C 4.703977 8.722150 12.439990 6.560452 7.724609 27 C 4.975926 8.071040 11.084320 4.923580 6.700707 28 C 6.078852 9.998642 13.545575 7.484093 8.744295 29 C 6.293703 9.434029 12.306353 6.093250 7.850744 30 C 6.767361 10.324064 13.490228 7.287867 8.805407 31 C 8.192129 11.714609 14.750387 8.513084 10.042269 32 H 2.768073 2.334145 6.073392 3.304697 4.108405 33 H 3.279289 3.895068 7.443586 2.595741 2.072996 34 H 3.419322 2.311740 6.348563 3.355605 2.059645 35 H 4.382068 4.949546 6.938155 2.533829 5.195793 36 H 4.783422 3.898566 5.446905 3.106342 5.176055 37 H 3.817903 4.593899 7.066405 3.849432 5.940391 38 H 5.212360 4.606789 6.392893 0.977305 2.437525 39 H 6.470067 4.494158 4.498025 2.324150 3.854697 40 H 6.937724 2.570573 2.609590 5.841232 5.226698 41 H 8.360623 5.195206 2.598845 4.755501 5.457067 42 H 5.872077 3.465967 6.136083 4.881242 2.131899 43 H 2.446989 6.818259 11.112130 6.188176 6.699303 44 H 8.012824 6.391735 7.120605 4.611686 3.131301 45 H 4.435240 8.691424 12.674398 7.053102 7.960789 46 H 4.906614 7.457464 10.165165 4.003544 6.059296 47 H 6.777930 10.852813 14.536718 8.520227 9.643206 48 H 7.117243 9.915321 12.429100 6.252216 8.164968 6 7 8 9 10 6 N 0.000000 7 N 5.082958 0.000000 8 N 6.954717 2.254491 0.000000 9 N 7.612479 10.687172 12.670803 0.000000 10 C 3.232161 2.974921 4.500670 10.387149 0.000000 11 C 2.496567 4.452527 5.943762 10.051602 1.562154 12 C 3.580203 2.428534 3.609047 10.431921 1.547242 13 C 4.673623 3.425570 4.414795 11.831362 1.535103 14 C 3.026756 5.382881 7.028798 10.102155 2.553500 15 C 1.298708 4.886916 6.494040 8.872418 2.558437 16 C 5.522925 4.316386 4.697890 12.930289 2.577881 17 C 5.502524 3.707317 4.733096 12.227373 2.548492 18 C 1.377411 5.985776 7.750052 6.865668 4.442675 19 C 6.853694 5.239605 5.250782 14.227862 3.868017 20 C 6.837825 4.736623 5.279780 13.581409 3.844575 21 C 6.050834 2.198906 1.324127 12.266650 3.605855 22 C 2.315013 6.473091 7.942397 7.775023 4.817380 23 C 7.398132 5.389905 5.500554 14.501201 4.333159 24 C 2.454107 6.699919 8.594360 5.395640 5.552535 25 C 6.391839 1.323749 1.353444 11.718686 4.127125 26 C 3.744475 7.867200 9.648152 4.833092 6.837152 27 C 2.830259 6.519975 8.595181 4.834194 5.618903 28 C 4.879041 8.727411 10.574263 3.510995 7.937346 29 C 4.215600 7.530019 9.619147 3.511842 6.911000 30 C 5.072751 8.581155 10.565635 2.592061 7.974734 31 C 6.467487 9.712942 11.701864 1.163304 9.292459 32 H 3.329334 4.967622 6.101909 10.939958 2.143630 33 H 2.958968 2.733406 4.160834 9.456349 2.160459 34 H 4.064198 3.303346 3.920077 11.116322 2.194225 35 H 2.798603 5.290654 7.175683 9.320308 2.832341 36 H 4.064595 5.509795 6.985943 11.067886 2.767951 37 H 3.259625 6.386869 7.987791 10.143558 3.502252 38 H 3.787298 1.919163 4.053386 9.722998 1.934200 39 H 5.276736 3.551237 4.963430 11.527744 2.709451 40 H 7.584701 6.076559 5.807854 15.065999 4.730802 41 H 7.580106 5.311259 5.864870 13.992358 4.714053 42 H 6.404336 3.228131 2.152664 12.874531 4.015821 43 H 3.358992 7.333612 8.684907 7.746750 5.837008 44 H 7.093843 2.103204 2.150176 11.876276 4.960918 45 H 4.108619 8.268862 9.891062 5.633874 7.126030 46 H 2.449192 5.792107 7.950333 5.653490 4.842504 47 H 5.845616 9.669603 11.438254 3.493410 8.914254 48 H 4.844461 7.677749 9.827980 3.495100 7.240474 11 12 13 14 15 11 C 0.000000 12 C 2.546348 0.000000 13 C 2.526635 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908892 3.875485 2.487700 0.000000 16 C 3.158694 3.104911 1.395869 3.819912 4.490293 17 C 3.572876 3.639501 1.397064 3.633131 4.921607 18 C 3.675767 4.451828 5.913228 4.280117 2.220857 19 C 4.439254 4.407499 2.451855 4.839294 5.828559 20 C 4.747301 4.805850 2.442663 4.686890 6.174393 21 C 4.909166 2.534299 3.632324 6.128112 5.437426 22 C 3.914455 4.586236 6.197329 4.756409 2.438978 23 C 5.073497 5.090023 2.798170 5.180836 6.531311 24 C 4.941633 5.573333 7.050604 5.333508 3.584554 25 C 5.644209 3.478539 4.238768 6.574011 6.146726 26 C 6.172384 6.703753 8.343256 6.612493 4.731477 27 C 5.222218 5.834013 7.068977 5.375123 4.122395 28 C 7.364123 7.833488 9.448028 7.687381 5.979006 29 C 6.584769 7.100605 8.339030 6.647914 5.508025 30 C 7.546805 8.012274 9.451795 7.708019 6.309100 31 C 8.921244 9.334542 10.751215 9.014055 7.719610 32 H 1.094241 2.816709 2.633032 2.150308 2.107646 33 H 2.795839 1.093000 3.466722 4.147925 2.576267 34 H 2.767347 1.089858 2.829200 4.236718 3.129721 35 H 2.166750 4.187725 3.544575 1.090940 2.746534 36 H 2.172270 4.240210 2.698347 1.092990 3.442784 37 H 2.164360 4.703019 4.012905 1.093130 2.718908 38 H 3.222503 2.409614 2.734848 3.784898 3.750730 39 H 3.763579 3.871654 2.130678 3.648698 4.949811 40 H 5.148917 5.092492 3.427729 5.613994 6.467834 41 H 5.631536 5.712859 3.427753 5.394950 7.032607 42 H 5.102081 2.874215 3.940825 6.407426 5.623985 43 H 4.948573 5.465073 7.199222 5.796223 3.498933 44 H 6.490846 4.461541 5.036726 7.288485 6.982486 45 H 6.359828 6.873506 8.608867 6.922724 4.862775 46 H 4.569119 5.243187 6.226839 4.610555 3.714434 47 H 8.303690 8.731638 10.430328 8.664113 6.875785 48 H 7.047565 7.537419 8.590372 6.974420 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371767 0.000000 18 C 6.645968 6.824828 0.000000 19 C 1.385299 2.783597 8.005132 0.000000 20 C 2.759147 1.391733 8.159452 2.425486 0.000000 21 C 3.777049 4.309835 6.823117 4.539416 4.998140 22 C 6.662064 7.301174 1.373723 8.014507 8.566757 23 C 2.368814 2.386404 8.653963 1.387172 1.386311 24 C 7.921358 7.806372 1.470258 9.272532 9.174830 25 C 4.909013 4.344966 7.247157 5.582478 5.079252 26 C 9.131667 9.162794 2.511226 10.497558 10.528366 27 C 8.125565 7.591349 2.482170 9.426564 8.962047 28 C 10.328399 10.158286 3.780536 11.686682 11.536696 29 C 9.446761 8.760178 3.762194 10.730747 10.120528 30 C 10.475682 9.983805 4.273635 11.798657 11.357594 31 C 11.821369 11.201792 5.702373 13.129889 12.565836 32 H 2.737744 3.855368 4.307988 3.968561 4.822484 33 H 4.139715 4.492842 3.625997 5.471878 5.749544 34 H 2.893115 4.123380 4.791453 4.169902 5.118120 35 H 4.555172 3.846200 4.095803 5.573921 4.995644 36 H 3.355006 3.006758 5.346977 4.136722 3.847507 37 H 4.532975 4.634490 4.297243 5.494610 5.578275 38 H 4.023923 2.903507 4.935348 5.079329 4.224089 39 H 3.352392 1.084110 6.618395 3.867643 2.148590 40 H 2.153046 3.866970 8.655404 1.083428 3.411668 41 H 3.843213 2.165833 8.928699 3.401393 1.084146 42 H 3.709101 4.802764 7.097792 4.399709 5.370561 43 H 7.580684 8.340843 2.220200 8.922205 9.592996 44 H 5.795694 4.895664 7.950358 6.365757 5.536679 45 H 9.252846 9.552686 2.745433 10.621688 10.892860 46 H 7.366157 6.634772 2.669532 8.621622 7.993173 47 H 11.257977 11.186915 4.656071 12.625295 12.564310 48 H 9.788202 8.844350 4.629660 11.017187 10.171113 21 22 23 24 25 21 C 0.000000 22 C 6.877837 0.000000 23 C 5.076310 8.854080 0.000000 24 C 7.812861 2.538933 9.809065 0.000000 25 C 2.090475 7.665136 5.632913 7.936410 0.000000 26 C 8.854087 3.027682 11.109453 1.403571 9.051324 27 C 7.977850 3.776790 9.771464 1.403092 7.746523 28 C 9.890324 4.411202 12.214851 2.425722 9.873833 29 C 9.111242 4.959019 11.006271 2.426447 8.687944 30 C 10.011884 5.219549 12.173835 2.803580 9.712834 31 C 11.236746 6.624659 13.444639 4.232337 10.787592 32 H 4.950063 4.212254 4.841745 5.688402 6.038214 33 H 3.199771 3.826432 6.132549 4.651800 3.870962 34 H 2.647395 4.612500 5.109533 6.054358 4.137541 35 H 6.407858 4.868174 5.731306 4.899222 6.525044 36 H 6.153351 5.780604 4.319324 6.397751 6.581121 37 H 7.009290 4.632275 5.934586 5.357832 7.592442 38 H 3.677858 5.671877 5.127313 5.626442 3.140399 39 H 4.690089 7.285662 3.373300 7.430875 4.281893 40 H 5.052419 8.513977 2.162602 9.986595 6.332230 41 H 5.781143 9.439609 2.145292 9.847984 5.544031 42 H 1.081150 6.945821 5.172698 8.202844 3.150063 43 H 7.615171 1.080629 9.825362 2.948840 8.472430 44 H 3.136139 8.483347 6.223777 8.498342 1.081456 45 H 9.005925 2.731115 11.351985 2.165336 9.430414 46 H 7.377106 4.041456 8.868289 2.147003 7.039453 47 H 10.741233 5.070967 13.204112 3.408790 10.785227 48 H 9.438621 5.900826 11.160643 3.409767 8.788940 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385001 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403156 1.402005 0.000000 31 C 3.718352 3.718823 2.452912 2.453083 1.428758 32 H 6.809163 6.141688 8.077185 7.520989 8.393965 33 H 5.726876 4.968720 6.830247 6.206137 7.042039 34 H 7.077970 6.518559 8.298391 7.825322 8.634153 35 H 6.239165 4.685567 7.179522 5.872991 7.027585 36 H 7.693932 6.363925 8.753251 7.604950 8.719605 37 H 6.520991 5.546279 7.618189 6.798637 7.744346 38 H 6.947236 5.287083 7.803127 6.362802 7.553224 39 H 8.816962 7.036615 9.704623 8.113026 9.396316 40 H 11.152703 10.249094 12.390733 11.580705 12.592602 41 H 11.227071 9.504567 12.162627 10.585346 11.875637 42 H 9.175434 8.528769 10.291961 9.718001 10.544265 43 H 2.920390 4.323118 4.256629 5.323692 5.300933 44 H 9.611883 8.158299 10.322134 8.977808 10.035228 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359665 3.254420 0.000000 34 H 9.995442 2.607708 1.779207 0.000000 35 H 8.269393 3.059453 4.260697 4.746756 0.000000 36 H 9.999002 2.497796 4.715413 4.528807 1.776171 37 H 9.053571 2.474964 4.853543 4.877970 1.774253 38 H 8.720677 4.034410 2.598008 3.460427 3.488486 39 H 10.545581 4.314890 4.529924 4.582023 3.542641 40 H 13.950575 4.493963 6.149613 4.651048 6.443974 41 H 13.021034 5.801962 6.602778 6.117938 5.556879 42 H 11.815253 4.914417 3.582827 2.547752 6.843743 43 H 6.635430 5.144815 4.667987 5.394820 5.924287 44 H 11.012668 6.969250 4.765680 5.189723 7.119831 45 H 4.581345 6.841918 5.913968 7.086170 6.709238 46 H 4.597525 5.574531 4.499250 6.023860 3.819670 47 H 2.675549 8.954863 7.709731 9.131196 8.201760 48 H 2.676029 8.049925 6.707702 8.356698 6.084922 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819922 0.000000 39 H 3.163704 4.706425 2.416177 0.000000 40 H 4.939764 6.139089 6.057674 4.950980 0.000000 41 H 4.517944 6.285416 4.772611 2.499320 4.300204 42 H 6.420328 7.186804 4.508976 5.358843 4.694200 43 H 6.815396 5.591981 6.667488 8.346806 9.353482 44 H 7.264908 8.338174 3.664632 4.667078 7.150657 45 H 8.008663 6.741339 7.464017 9.318910 11.187805 46 H 5.527973 4.924973 4.392416 6.023753 9.496634 47 H 9.741299 8.536258 8.827625 10.760007 13.291277 48 H 7.847362 7.205706 6.459261 8.091242 11.925068 41 42 43 44 45 41 H 0.000000 42 H 6.243187 0.000000 43 H 10.485042 7.610288 0.000000 44 H 5.812585 4.167134 9.292831 0.000000 45 H 11.663411 9.204505 2.256694 10.073596 0.000000 46 H 8.488636 7.991749 4.794802 7.426559 4.297770 47 H 13.212223 11.095278 4.704874 11.240291 2.452713 48 H 10.531461 10.134388 6.345764 8.960396 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739695 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801270956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000001 -0.000004 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1301. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2803 2564. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 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 0.000000298 -0.000003175 -0.000002387 2 9 0.000000315 -0.000002155 -0.000000590 3 9 -0.000000452 0.000001444 0.000000220 4 8 0.000000093 0.000001187 0.000000385 5 7 -0.000000205 -0.000001057 0.000003401 6 7 -0.000000010 -0.000000234 -0.000001158 7 7 0.000000159 0.000000703 0.000003614 8 7 0.000000526 -0.000001239 0.000005153 9 7 -0.000000639 0.000002186 -0.000000523 10 6 -0.000000024 0.000000067 0.000000566 11 6 0.000000101 -0.000000321 -0.000001556 12 6 0.000000230 -0.000001275 0.000001074 13 6 -0.000000443 0.000000476 -0.000000381 14 6 -0.000000140 0.000000912 -0.000003019 15 6 0.000000476 -0.000000946 -0.000001488 16 6 0.000000172 -0.000000818 0.000000410 17 6 -0.000000438 0.000002040 0.000000495 18 6 -0.000000059 -0.000001627 -0.000001815 19 6 0.000000012 -0.000000376 -0.000000129 20 6 -0.000000582 0.000002298 0.000000661 21 6 0.000000205 -0.000001933 0.000004038 22 6 0.000000739 -0.000002518 -0.000001682 23 6 0.000000152 0.000001286 0.000000045 24 6 0.000000330 -0.000000528 -0.000001330 25 6 -0.000000661 0.000000519 0.000005174 26 6 0.000000657 -0.000001309 -0.000001691 27 6 -0.000000262 0.000001281 -0.000001385 28 6 -0.000000240 -0.000000896 -0.000001129 29 6 -0.000000375 0.000001732 -0.000000456 30 6 -0.000000105 0.000001021 -0.000001253 31 6 0.000000029 0.000001639 -0.000000781 32 1 0.000000413 -0.000001357 -0.000001989 33 1 0.000000225 -0.000001368 0.000001459 34 1 0.000000354 -0.000002400 0.000000997 35 1 -0.000000302 0.000002032 -0.000002350 36 1 -0.000000166 0.000001590 -0.000002662 37 1 -0.000000070 0.000000745 -0.000003988 38 1 -0.000000331 0.000001650 0.000001910 39 1 -0.000000456 0.000002879 0.000000905 40 1 0.000000277 -0.000001366 -0.000000290 41 1 -0.000000693 0.000003551 0.000000825 42 1 0.000000352 -0.000002742 0.000003633 43 1 0.000000847 -0.000003674 -0.000002189 44 1 -0.000000339 0.000001235 0.000006038 45 1 0.000000466 -0.000002644 -0.000002026 46 1 -0.000000204 0.000001797 -0.000000710 47 1 0.000000360 -0.000001398 -0.000001598 48 1 -0.000000589 0.000003084 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000107 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -8.19D-11 DEPred=-4.89D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 2.51D-04 DXMaxT set to 3.58D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00035 0.00243 0.00292 0.00356 0.00514 Eigenvalues --- 0.00646 0.00978 0.01335 0.01416 0.01495 Eigenvalues --- 0.01792 0.01867 0.01938 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02158 0.02163 0.02171 Eigenvalues --- 0.02173 0.02186 0.02203 0.02206 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02285 0.02455 Eigenvalues --- 0.02506 0.02605 0.02907 0.03881 0.04749 Eigenvalues --- 0.04846 0.04922 0.05509 0.05596 0.05680 Eigenvalues --- 0.05693 0.05885 0.06236 0.06401 0.06832 Eigenvalues --- 0.07207 0.08111 0.08778 0.09331 0.12501 Eigenvalues --- 0.14644 0.15560 0.15768 0.15965 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16015 0.16093 0.16191 0.16923 0.17336 Eigenvalues --- 0.18136 0.18796 0.20008 0.21937 0.22041 Eigenvalues --- 0.22705 0.22785 0.23332 0.23757 0.24145 Eigenvalues --- 0.24175 0.24535 0.24756 0.24907 0.24999 Eigenvalues --- 0.25076 0.25608 0.25901 0.26452 0.26704 Eigenvalues --- 0.27241 0.28253 0.29065 0.29616 0.31206 Eigenvalues --- 0.31932 0.32905 0.33732 0.34445 0.34482 Eigenvalues --- 0.34519 0.34631 0.34809 0.34994 0.35313 Eigenvalues --- 0.35397 0.35417 0.35428 0.35494 0.35528 Eigenvalues --- 0.35553 0.35610 0.35809 0.35949 0.36103 Eigenvalues --- 0.36451 0.41163 0.41595 0.42330 0.42525 Eigenvalues --- 0.42851 0.43860 0.44744 0.45362 0.46338 Eigenvalues --- 0.46633 0.47064 0.47346 0.47482 0.47655 Eigenvalues --- 0.48099 0.48608 0.49460 0.51001 0.52132 Eigenvalues --- 0.53066 0.54509 0.55866 0.56427 0.61406 Eigenvalues --- 0.64080 0.66223 1.26123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.14358433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38213 0.61787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 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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=-2.930731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750075 -1.716916 2.570077 2 9 0 -3.569141 -1.124023 1.740386 3 9 0 -7.011481 -1.113600 -1.428624 4 8 0 -0.871651 0.275416 -1.264331 5 7 0 -2.122047 2.042591 0.714902 6 7 0 1.547880 -1.021102 0.236558 7 7 0 -1.813686 2.737673 -0.402193 8 7 0 -3.474212 3.765193 0.724563 9 7 0 8.648111 0.957659 -1.666358 10 6 0 -1.559274 -0.214796 -0.140724 11 6 0 -0.888229 -1.566567 0.262686 12 6 0 -1.431715 0.804095 1.016663 13 6 0 -3.037259 -0.461104 -0.474546 14 6 0 -0.806533 -2.523781 -0.929601 15 6 0 0.476511 -1.386729 0.873054 16 6 0 -3.968857 -0.899527 0.467982 17 6 0 -3.518356 -0.256819 -1.770155 18 6 0 2.650203 -0.972079 1.061021 19 6 0 -5.304778 -1.125897 0.179670 20 6 0 -4.850682 -0.470474 -2.111008 21 6 0 -3.113197 2.666965 1.370223 22 6 0 2.403008 -1.318272 2.367222 23 6 0 -5.723127 -0.901916 -1.123812 24 6 0 3.945432 -0.566072 0.496046 25 6 0 -2.654835 3.758616 -0.352651 26 6 0 5.122850 -0.581287 1.259896 27 6 0 4.015289 -0.150066 -0.842135 28 6 0 6.332348 -0.190478 0.709796 29 6 0 5.219899 0.242475 -1.403857 30 6 0 6.388313 0.225301 -0.629175 31 6 0 7.633858 0.628878 -1.201096 32 1 0 -1.530548 -2.010854 1.029106 33 1 0 -0.372741 1.027408 1.169486 34 1 0 -1.852035 0.410591 1.942015 35 1 0 -0.151259 -2.114491 -1.699827 36 1 0 -1.797574 -2.688168 -1.360231 37 1 0 -0.407144 -3.489012 -0.607494 38 1 0 -1.065083 1.231384 -1.326250 39 1 0 -2.813445 0.072237 -2.525215 40 1 0 -5.990431 -1.464548 0.947140 41 1 0 -5.210742 -0.308500 -3.120708 42 1 0 -3.527612 2.296609 2.297575 43 1 0 3.086171 -1.357630 3.203582 44 1 0 -2.668009 4.520408 -1.120145 45 1 0 5.101858 -0.906005 2.294879 46 1 0 3.106798 -0.138528 -1.433597 47 1 0 7.236286 -0.207077 1.309219 48 1 0 5.262388 0.563636 -2.439240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437965 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615416 4.273546 6.297132 0.000000 5 N 5.081796 3.629481 6.201839 2.933217 0.000000 6 N 2.562413 5.334416 8.720324 3.128539 4.804518 7 N 5.937224 4.752363 6.550034 2.773702 1.351343 8 N 7.162685 4.994531 6.399305 4.786185 2.189933 9 N 9.353058 12.853036 15.797767 9.552641 11.083491 10 C 3.864958 2.899109 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368667 2.392688 3.840940 12 C 3.678151 2.968165 6.386766 2.407511 1.449651 13 C 5.019033 2.372400 4.138896 2.419933 2.919055 14 C 3.914307 4.089028 6.382712 2.819892 5.028590 15 C 1.750357 4.145911 7.838517 3.024678 4.305548 16 C 5.230224 1.352472 3.591727 3.738193 3.482490 17 C 6.260112 3.616423 3.612843 2.746667 3.662304 18 C 2.538211 6.258183 9.978301 4.400791 5.655298 19 C 6.536405 2.334154 2.345122 4.868411 4.522783 20 C 7.405042 4.111290 2.355485 4.135928 4.663337 21 C 5.965144 3.836208 6.109242 4.205343 1.342262 22 C 1.712383 6.008096 10.152977 5.143094 5.873813 23 C 7.497425 3.590629 1.340737 4.994264 5.001877 24 C 3.979492 7.637309 11.138137 5.197242 6.608125 25 C 7.079350 5.390446 6.623939 4.017908 2.090042 26 C 4.703976 8.722163 12.439995 6.560465 7.724654 27 C 4.975925 8.071033 11.084315 4.923563 6.700671 28 C 6.078851 9.998654 13.545581 7.484105 8.744335 29 C 6.293702 9.434023 12.306348 6.093237 7.850714 30 C 6.767359 10.324068 13.490228 7.287868 8.805414 31 C 8.192128 11.714612 14.750388 8.513085 10.042276 32 H 2.768074 2.334148 6.073395 3.304698 4.108407 33 H 3.279281 3.895068 7.443586 2.595741 2.072996 34 H 3.419316 2.311740 6.348563 3.355604 2.059645 35 H 4.382071 4.949546 6.938154 2.533827 5.195792 36 H 4.783426 3.898567 5.446905 3.106342 5.176054 37 H 3.817910 4.593902 7.066407 3.849430 5.940391 38 H 5.212354 4.606788 6.392893 0.977305 2.437525 39 H 6.470065 4.494158 4.498025 2.324150 3.854696 40 H 6.937726 2.570573 2.609591 5.841232 5.226696 41 H 8.360622 5.195206 2.598845 4.755502 5.457066 42 H 5.872074 3.465964 6.136076 4.881242 2.131899 43 H 2.446990 6.818262 11.112132 6.188170 6.699296 44 H 8.012818 6.391734 7.120600 4.611686 3.131302 45 H 4.435237 8.691445 12.674406 7.053123 7.960863 46 H 4.906614 7.457448 10.165154 4.003506 6.059220 47 H 6.777928 10.852831 14.536727 8.520246 9.643267 48 H 7.117242 9.915309 12.429091 6.252193 8.164912 6 7 8 9 10 6 N 0.000000 7 N 5.082964 0.000000 8 N 6.954724 2.254490 0.000000 9 N 7.612480 10.687177 12.670811 0.000000 10 C 3.232163 2.974922 4.500669 10.387151 0.000000 11 C 2.496566 4.452529 5.943761 10.051602 1.562154 12 C 3.580209 2.428535 3.609047 10.431925 1.547242 13 C 4.673625 3.425571 4.414791 11.831363 1.535104 14 C 3.026753 5.382882 7.028796 10.102154 2.553500 15 C 1.298708 4.886916 6.494041 8.872418 2.558436 16 C 5.522927 4.316387 4.697885 12.930291 2.577881 17 C 5.502525 3.707317 4.733091 12.227373 2.548492 18 C 1.377410 5.985780 7.750059 6.865667 4.442676 19 C 6.853696 5.239605 5.250775 14.227864 3.868017 20 C 6.837826 4.736623 5.279773 13.581410 3.844575 21 C 6.050841 2.198906 1.324127 12.266658 3.605854 22 C 2.315013 6.473087 7.942397 7.775020 4.817379 23 C 7.398132 5.389905 5.500547 14.501202 4.333159 24 C 2.454107 6.699926 8.594370 5.395640 5.552537 25 C 6.391845 1.323749 1.353444 11.718693 4.127125 26 C 3.744472 7.867246 9.648210 4.833092 6.837166 27 C 2.830263 6.519933 8.595140 4.834194 5.618890 28 C 4.879039 8.727453 10.574316 3.510995 7.937359 29 C 4.215603 7.529984 9.619110 3.511841 6.910990 30 C 5.072751 8.581161 10.565645 2.592061 7.974736 31 C 6.467488 9.712947 11.701874 1.163303 9.292462 32 H 3.329334 4.967624 6.101909 10.939958 2.143631 33 H 2.958976 2.733405 4.160835 9.456354 2.160459 34 H 4.064204 3.303346 3.920077 11.116326 2.194225 35 H 2.798600 5.290653 7.175679 9.320307 2.832340 36 H 4.064591 5.509796 6.985940 11.067885 2.767951 37 H 3.259620 6.386870 7.987789 10.143555 3.502252 38 H 3.787299 1.919165 4.053384 9.723000 1.934200 39 H 5.276735 3.551238 4.963426 11.527743 2.709451 40 H 7.584703 6.076559 5.807848 15.066001 4.730802 41 H 7.580106 5.311260 5.864863 13.992358 4.714053 42 H 6.404344 3.228131 2.152663 12.874540 4.015820 43 H 3.358992 7.333602 8.684900 7.746745 5.837005 44 H 7.093850 2.103204 2.150176 11.876283 4.960918 45 H 4.108612 8.268938 9.891156 5.633875 7.126052 46 H 2.449200 5.792019 7.950244 5.653490 4.842475 47 H 5.845613 9.669667 11.438335 3.493411 8.914273 48 H 4.844466 7.677683 9.827909 3.495099 7.240456 11 12 13 14 15 11 C 0.000000 12 C 2.546349 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875485 2.487701 0.000000 16 C 3.158695 3.104911 1.395869 3.819912 4.490294 17 C 3.572877 3.639501 1.397064 3.633130 4.921607 18 C 3.675766 4.451833 5.913229 4.280114 2.220856 19 C 4.439255 4.407499 2.451855 4.839294 5.828560 20 C 4.747302 4.805850 2.442662 4.686890 6.174393 21 C 4.909166 2.534299 3.632321 6.128110 5.437427 22 C 3.914456 4.586235 6.197329 4.756411 2.438979 23 C 5.073497 5.090023 2.798169 5.180836 6.531312 24 C 4.941632 5.573339 7.050606 5.333504 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146727 26 C 6.172380 6.703787 8.343267 6.612470 4.731474 27 C 5.222222 5.833987 7.068967 5.375141 4.122397 28 C 7.364120 7.833518 9.448038 7.687363 5.979004 29 C 6.584772 7.100584 8.339022 6.647930 5.508027 30 C 7.546806 8.012279 9.451797 7.708017 6.309100 31 C 8.921244 9.334547 10.751217 9.014054 7.719610 32 H 1.094241 2.816711 2.633035 2.150308 2.107646 33 H 2.795840 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829200 4.236719 3.129723 35 H 2.166750 4.187724 3.544573 1.090940 2.746534 36 H 2.172270 4.240210 2.698346 1.092990 3.442784 37 H 2.164360 4.703020 4.012905 1.093130 2.718908 38 H 3.222503 2.409614 2.734848 3.784897 3.750728 39 H 3.763579 3.871653 2.130678 3.648697 4.949810 40 H 5.148918 5.092492 3.427728 5.613995 6.467835 41 H 5.631537 5.712859 3.427753 5.394949 7.032607 42 H 5.102082 2.874216 3.940822 6.407425 5.623988 43 H 4.948574 5.465068 7.199221 5.796228 3.498934 44 H 6.490847 4.461542 5.036725 7.288484 6.982486 45 H 6.359819 6.873562 8.608884 6.922684 4.862769 46 H 4.569127 5.243130 6.226818 4.610597 3.714439 47 H 8.303685 8.731683 10.430343 8.664085 6.875782 48 H 7.047571 7.537380 8.590358 6.974450 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371767 0.000000 18 C 6.645970 6.824828 0.000000 19 C 1.385299 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159452 2.425486 0.000000 21 C 3.777044 4.309831 6.823124 4.539410 4.998134 22 C 6.662066 7.301173 1.373723 8.014509 8.566757 23 C 2.368814 2.386404 8.653963 1.387172 1.386311 24 C 7.921361 7.806372 1.470258 9.272534 9.174830 25 C 4.909011 4.344963 7.247163 5.582474 5.079248 26 C 9.131678 9.162802 2.511225 10.497567 10.528372 27 C 8.125558 7.591339 2.482170 9.426557 8.962039 28 C 10.328409 10.158293 3.780536 11.686690 11.536702 29 C 9.446755 8.760170 3.762194 10.730742 10.120522 30 C 10.475684 9.983806 4.273634 11.798659 11.357594 31 C 11.821372 11.201793 5.702373 13.129891 12.565837 32 H 2.737747 3.855370 4.307987 3.968564 4.822486 33 H 4.139715 4.492842 3.626004 5.471878 5.749544 34 H 2.893115 4.123380 4.791458 4.169902 5.118120 35 H 4.555172 3.846198 4.095800 5.573920 4.995642 36 H 3.355007 3.006757 5.346975 4.136722 3.847507 37 H 4.532977 4.634489 4.297239 5.494612 5.578275 38 H 4.023923 2.903507 4.935348 5.079329 4.224089 39 H 3.352392 1.084110 6.618393 3.867643 2.148590 40 H 2.153045 3.866970 8.655406 1.083428 3.411668 41 H 3.843213 2.165833 8.928698 3.401393 1.084146 42 H 3.709096 4.802760 7.097801 4.399703 5.370555 43 H 7.580685 8.340841 2.220200 8.922207 9.592995 44 H 5.795692 4.895661 7.950363 6.365754 5.536675 45 H 9.252863 9.552698 2.745430 10.621701 10.892869 46 H 7.366140 6.634752 2.669534 8.621609 7.993158 47 H 11.257992 11.186927 4.656070 12.625307 12.564320 48 H 9.788190 8.844337 4.629661 11.017177 10.171101 21 22 23 24 25 21 C 0.000000 22 C 6.877837 0.000000 23 C 5.076304 8.854081 0.000000 24 C 7.812871 2.538933 9.809066 0.000000 25 C 2.090476 7.665134 5.632909 7.936419 0.000000 26 C 8.854139 3.027682 11.109460 1.403571 9.051379 27 C 7.977813 3.776788 9.771457 1.403092 7.746480 28 C 9.890372 4.411200 12.214857 2.425722 9.873884 29 C 9.111210 4.959016 11.006265 2.426447 8.687906 30 C 10.011893 5.219547 12.173836 2.803580 9.712843 31 C 11.236755 6.624657 13.444640 4.232337 10.787600 32 H 4.950064 4.212255 4.841747 5.688401 6.038216 33 H 3.199772 3.826430 6.132548 4.651808 3.870962 34 H 2.647395 4.612500 5.109532 6.054364 4.137542 35 H 6.407855 4.868176 5.731304 4.899218 6.525041 36 H 6.153348 5.780606 4.319324 6.397747 6.581120 37 H 7.009290 4.632279 5.934587 5.357826 7.592441 38 H 3.677857 5.671872 5.127312 5.626444 3.140399 39 H 4.690086 7.285659 3.373300 7.430873 4.281890 40 H 5.052413 8.513980 2.162602 9.986598 6.332227 41 H 5.781137 9.439608 2.145292 9.847983 5.544026 42 H 1.081150 6.945824 5.172692 8.202856 3.150063 43 H 7.615165 1.080629 9.825363 2.948839 8.472421 44 H 3.136139 8.483344 6.223773 8.498350 1.081456 45 H 9.006011 2.731115 11.351994 2.165335 9.430503 46 H 7.377028 4.041453 8.868276 2.147003 7.039360 47 H 10.741305 5.070966 13.204122 3.408789 10.785305 48 H 9.438560 5.900822 11.160633 3.409767 8.788866 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141692 8.077181 7.520993 8.393965 33 H 5.726918 4.968689 6.830283 6.206112 7.042046 34 H 7.078003 6.518537 8.298420 7.825303 8.634159 35 H 6.239143 4.685587 7.179503 5.873008 7.027583 36 H 7.693912 6.363942 8.753233 7.604965 8.719604 37 H 6.520954 5.546308 7.618158 6.798661 7.744341 38 H 6.947261 5.287055 7.803150 6.362779 7.553226 39 H 8.816969 7.036603 9.704630 8.113016 9.396316 40 H 11.152712 10.249089 12.390741 11.580700 12.592604 41 H 11.227076 9.504559 12.162632 10.585340 11.875637 42 H 9.175487 8.528737 10.292009 9.717974 10.544276 43 H 2.920391 4.323112 4.256627 5.323685 5.300928 44 H 9.611939 8.158253 10.322187 8.977767 10.035237 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359671 3.254422 0.000000 34 H 9.995447 2.607710 1.779207 0.000000 35 H 8.269392 3.059453 4.260698 4.746756 0.000000 36 H 9.999001 2.497796 4.715414 4.528808 1.776171 37 H 9.053567 2.474964 4.853544 4.877972 1.774253 38 H 8.720679 4.034410 2.598007 3.460427 3.488483 39 H 10.545581 4.314891 4.529923 4.582023 3.542637 40 H 13.950577 4.493966 6.149613 4.651048 6.443974 41 H 13.021034 5.801964 6.602778 6.117938 5.556876 42 H 11.815263 4.914419 3.582830 2.547753 6.843741 43 H 6.635424 5.144817 4.667979 5.394816 5.924290 44 H 11.012676 6.969252 4.765681 5.189724 7.119828 45 H 4.581346 6.841907 5.914037 7.086224 6.709199 46 H 4.597525 5.574540 4.499182 6.023813 3.819718 47 H 2.675549 8.954856 7.709784 9.131239 8.201732 48 H 2.676028 8.049931 6.707657 8.356664 6.084954 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163703 4.706424 2.416177 0.000000 40 H 4.939764 6.139092 6.057674 4.950980 0.000000 41 H 4.517944 6.285416 4.772611 2.499321 4.300204 42 H 6.420325 7.186804 4.508976 5.358840 4.694194 43 H 6.815401 5.591989 6.667479 8.346802 9.353485 44 H 7.264907 8.338173 3.664632 4.667076 7.150654 45 H 8.008626 6.741276 7.464058 9.318921 11.187817 46 H 5.528012 4.925036 4.392354 6.023730 9.496622 47 H 9.741273 8.536211 8.827660 10.760018 13.291290 48 H 7.847391 7.205750 6.459219 8.091226 11.925059 41 42 43 44 45 41 H 0.000000 42 H 6.243181 0.000000 43 H 10.485041 7.610285 0.000000 44 H 5.812580 4.167134 9.292822 0.000000 45 H 11.663418 9.204591 2.256701 10.073688 0.000000 46 H 8.488622 7.991679 4.794796 7.426462 4.297770 47 H 13.212231 11.095350 4.704874 11.240373 2.452715 48 H 10.531451 10.134333 6.345756 8.960316 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739699 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802454381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 363 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2505 989. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000003058 -0.000002188 2 9 0.000000390 -0.000002172 -0.000000522 3 9 -0.000000333 0.000001465 0.000000246 4 8 -0.000000067 0.000001272 0.000000479 5 7 -0.000000121 -0.000000830 0.000003162 6 7 0.000000043 -0.000000210 -0.000001349 7 7 0.000000081 0.000000407 0.000003528 8 7 0.000000166 -0.000001108 0.000005417 9 7 -0.000000445 0.000002218 -0.000000589 10 6 -0.000000065 0.000000140 0.000000369 11 6 0.000000063 -0.000000364 -0.000001538 12 6 0.000000210 -0.000001239 0.000001208 13 6 -0.000000291 0.000000447 -0.000000106 14 6 -0.000000125 0.000000974 -0.000002946 15 6 0.000000394 -0.000001079 -0.000001592 16 6 0.000000107 -0.000000767 0.000000065 17 6 -0.000000400 0.000002010 0.000000539 18 6 0.000000049 -0.000001396 -0.000001715 19 6 0.000000098 -0.000000384 -0.000000084 20 6 -0.000000507 0.000002329 0.000000630 21 6 0.000000159 -0.000001870 0.000003997 22 6 0.000000655 -0.000002723 -0.000001804 23 6 -0.000000073 0.000001219 0.000000116 24 6 0.000000222 -0.000000486 -0.000001335 25 6 -0.000000290 0.000000288 0.000005279 26 6 0.000000511 -0.000001344 -0.000001623 27 6 -0.000000244 0.000001182 -0.000001237 28 6 -0.000000006 -0.000000760 -0.000001237 29 6 -0.000000278 0.000001738 -0.000000594 30 6 -0.000000057 0.000000998 -0.000001191 31 6 -0.000000308 0.000001570 -0.000000660 32 1 0.000000344 -0.000001308 -0.000001998 33 1 0.000000225 -0.000001402 0.000001453 34 1 0.000000388 -0.000002392 0.000000979 35 1 -0.000000307 0.000002013 -0.000002352 36 1 -0.000000167 0.000001589 -0.000002665 37 1 -0.000000063 0.000000736 -0.000003961 38 1 -0.000000292 0.000001640 0.000001866 39 1 -0.000000491 0.000002886 0.000000868 40 1 0.000000255 -0.000001351 -0.000000338 41 1 -0.000000692 0.000003555 0.000000814 42 1 0.000000387 -0.000002775 0.000003570 43 1 0.000000777 -0.000003717 -0.000002203 44 1 -0.000000340 0.000001232 0.000006040 45 1 0.000000505 -0.000002609 -0.000002066 46 1 -0.000000238 0.000001762 -0.000000703 47 1 0.000000313 -0.000001373 -0.000001631 48 1 -0.000000573 0.000003046 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001651 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 0.000000064 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 25 DE= 2.73D-12 DEPred=-2.93D-11 R=-9.31D-02 Trust test=-9.31D-02 RLast= 1.53D-04 DXMaxT set to 1.79D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00228 0.00255 0.00355 0.00515 Eigenvalues --- 0.00639 0.00978 0.01345 0.01416 0.01491 Eigenvalues --- 0.01791 0.01862 0.01936 0.02049 0.02062 Eigenvalues --- 0.02124 0.02131 0.02157 0.02160 0.02172 Eigenvalues --- 0.02172 0.02187 0.02203 0.02207 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02285 0.02461 Eigenvalues --- 0.02506 0.02599 0.02909 0.03879 0.04795 Eigenvalues --- 0.04825 0.04915 0.05505 0.05599 0.05679 Eigenvalues --- 0.05718 0.05888 0.06243 0.06439 0.06865 Eigenvalues --- 0.07211 0.08102 0.08786 0.09338 0.12509 Eigenvalues --- 0.14646 0.15520 0.15697 0.15965 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16015 0.16091 0.16183 0.16816 0.17239 Eigenvalues --- 0.18146 0.18725 0.19928 0.21997 0.22047 Eigenvalues --- 0.22730 0.22762 0.23323 0.23774 0.24120 Eigenvalues --- 0.24215 0.24528 0.24758 0.24909 0.24997 Eigenvalues --- 0.25067 0.25602 0.25902 0.26450 0.26666 Eigenvalues --- 0.27245 0.28325 0.28969 0.29605 0.31072 Eigenvalues --- 0.31981 0.32782 0.33757 0.34444 0.34479 Eigenvalues --- 0.34514 0.34610 0.34800 0.34956 0.35305 Eigenvalues --- 0.35395 0.35410 0.35420 0.35489 0.35525 Eigenvalues --- 0.35551 0.35612 0.35800 0.35951 0.36060 Eigenvalues --- 0.36452 0.41167 0.41595 0.42330 0.42512 Eigenvalues --- 0.42843 0.43945 0.44794 0.45353 0.46319 Eigenvalues --- 0.46622 0.46993 0.47354 0.47479 0.47626 Eigenvalues --- 0.48069 0.48613 0.49411 0.50665 0.52007 Eigenvalues --- 0.53031 0.54340 0.55747 0.56427 0.61253 Eigenvalues --- 0.64028 0.66347 1.26017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.58339575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57091 0.42909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 0.00000 2.61784 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77838 0.00000 0.00000 0.00000 0.00000 2.77838 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65236 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 -0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 0.00000 2.19277 A39 2.08305 0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 -0.00000 0.00000 -0.00000 2.00002 A46 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 -0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92738 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 -0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 -0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00671 0.00000 -0.00000 0.00000 -0.00000 0.00671 D2 3.12037 0.00000 -0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 0.00000 3.13489 D5 -2.80170 0.00000 0.00000 0.00000 0.00000 -2.80170 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 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0.00574 D25 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 0.00000 -0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00000 -0.00000 -0.92028 D31 1.24954 0.00000 0.00000 -0.00000 -0.00000 1.24954 D32 -2.98549 -0.00000 0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 -0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 0.00000 0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 0.00000 0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 -0.00000 -0.00000 -0.88932 D39 1.15858 0.00000 -0.00000 0.00000 0.00000 1.15859 D40 -0.92604 0.00000 -0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 -0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 -0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 -0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 -0.00000 0.00000 0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 -0.00000 0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 -0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 -0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 0.00000 0.00000 -0.00000 -0.00000 -1.02603 D63 1.93371 -0.00000 0.00000 -0.00002 -0.00001 1.93369 D64 -1.23940 -0.00000 0.00000 -0.00001 -0.00001 -1.23941 D65 -2.16753 -0.00000 0.00000 -0.00002 -0.00001 -2.16755 D66 0.94255 -0.00000 0.00000 -0.00001 -0.00001 0.94254 D67 -0.10427 -0.00000 0.00000 -0.00002 -0.00001 -0.10429 D68 3.00581 -0.00000 0.00000 -0.00001 -0.00001 3.00580 D69 -0.00062 0.00000 0.00000 -0.00000 0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 -0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D73 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 -0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D86 -3.13771 0.00000 -0.00000 0.00000 -0.00000 -3.13771 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D89 -3.06622 -0.00000 -0.00003 0.00000 -0.00003 -3.06625 D90 0.07592 -0.00000 -0.00003 0.00000 -0.00003 0.07589 D91 0.07841 -0.00000 -0.00003 0.00000 -0.00003 0.07838 D92 -3.06264 -0.00000 -0.00003 0.00000 -0.00003 -3.06267 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.529109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716899 2.570076 2 9 0 -3.569140 -1.124033 1.740379 3 9 0 -7.011478 -1.113600 -1.428633 4 8 0 -0.871649 0.275429 -1.264324 5 7 0 -2.122056 2.042588 0.714917 6 7 0 1.547884 -1.021102 0.236553 7 7 0 -1.813694 2.737679 -0.402173 8 7 0 -3.474231 3.765182 0.724584 9 7 0 8.648121 0.957627 -1.666368 10 6 0 -1.559274 -0.214791 -0.140723 11 6 0 -0.888227 -1.566562 0.262681 12 6 0 -1.431720 0.804093 1.016672 13 6 0 -3.037258 -0.461100 -0.474548 14 6 0 -0.806529 -2.523771 -0.929611 15 6 0 0.476513 -1.386724 0.873050 16 6 0 -3.968856 -0.899532 0.467977 17 6 0 -3.518355 -0.256809 -1.770156 18 6 0 2.650205 -0.972073 1.061019 19 6 0 -5.304776 -1.125902 0.179662 20 6 0 -4.850680 -0.470464 -2.111011 21 6 0 -3.113213 2.666952 1.370238 22 6 0 2.403006 -1.318256 2.367222 23 6 0 -5.723125 -0.901915 -1.123819 24 6 0 3.945436 -0.566072 0.496043 25 6 0 -2.654850 3.758617 -0.352626 26 6 0 5.122846 -0.581248 1.259906 27 6 0 4.015302 -0.150111 -0.842152 28 6 0 6.332345 -0.190447 0.709805 29 6 0 5.219914 0.242421 -1.403875 30 6 0 6.388321 0.225285 -0.629181 31 6 0 7.633867 0.628853 -1.201104 32 1 0 -1.530545 -2.010855 1.029099 33 1 0 -0.372747 1.027410 1.169497 34 1 0 -1.852040 0.410582 1.942021 35 1 0 -0.151256 -2.114475 -1.699835 36 1 0 -1.797569 -2.688158 -1.360241 37 1 0 -0.407137 -3.489002 -0.607510 38 1 0 -1.065082 1.231398 -1.326237 39 1 0 -2.813444 0.072253 -2.525213 40 1 0 -5.990429 -1.464560 0.947130 41 1 0 -5.210740 -0.308485 -3.120711 42 1 0 -3.527630 2.296587 2.297586 43 1 0 3.086168 -1.357610 3.203584 44 1 0 -2.668025 4.520414 -1.120115 45 1 0 5.101846 -0.905927 2.294901 46 1 0 3.106817 -0.138602 -1.433624 47 1 0 7.236277 -0.207016 1.309237 48 1 0 5.262410 0.563546 -2.439269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615407 4.273546 6.297134 0.000000 5 N 5.081779 3.629478 6.201836 2.933217 0.000000 6 N 2.562413 5.334418 8.720325 3.128541 4.804527 7 N 5.937207 4.752362 6.550033 2.773703 1.351343 8 N 7.162667 4.994525 6.399295 4.786185 2.189932 9 N 9.353059 12.853043 15.797770 9.552647 11.083518 10 C 3.864951 2.899108 5.673896 1.405569 2.478830 11 C 2.833849 3.093011 6.368667 2.392688 3.840940 12 C 3.678136 2.968162 6.386765 2.407511 1.449651 13 C 5.019028 2.372400 4.138896 2.419935 2.919054 14 C 3.914315 4.089026 6.382711 2.819892 5.028590 15 C 1.750357 4.145910 7.838517 3.024676 4.305548 16 C 5.230220 1.352472 3.591727 3.738193 3.482487 17 C 6.260108 3.616423 3.612843 2.746670 3.662303 18 C 2.538212 6.258184 9.978302 4.400788 5.655302 19 C 6.536402 2.334154 2.345122 4.868413 4.522780 20 C 7.405040 4.111290 2.355485 4.135931 4.663335 21 C 5.965127 3.836201 6.109232 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143086 5.873804 23 C 7.497423 3.590629 1.340737 4.994267 5.001874 24 C 3.979492 7.637312 11.138138 5.197242 6.608136 25 C 7.079333 5.390442 6.623933 4.017909 2.090041 26 C 4.703976 8.722160 12.439994 6.560458 7.724644 27 C 4.975926 8.071044 11.084320 4.923577 6.700713 28 C 6.078851 9.998653 13.545580 7.484101 8.744334 29 C 6.293703 9.434034 12.306354 6.093251 7.850758 30 C 6.767360 10.324073 13.490231 7.287872 8.805436 31 C 8.192128 11.714619 14.750391 8.513091 10.042302 32 H 2.768075 2.334147 6.073396 3.304698 4.108405 33 H 3.279264 3.895066 7.443585 2.595740 2.072996 34 H 3.419301 2.311738 6.348562 3.355604 2.059644 35 H 4.382078 4.949543 6.938152 2.533827 5.195792 36 H 4.783431 3.898563 5.446903 3.106344 5.176053 37 H 3.817923 4.593900 7.066406 3.849431 5.940391 38 H 5.212341 4.606788 6.392897 0.977305 2.437526 39 H 6.470061 4.494158 4.498025 2.324153 3.854696 40 H 6.937723 2.570573 2.609591 5.841233 5.226693 41 H 8.360620 5.195206 2.598845 4.755505 5.457064 42 H 5.872058 3.465955 6.136064 4.881241 2.131899 43 H 2.446990 6.818259 11.112130 6.188161 6.699284 44 H 8.012801 6.391731 7.120596 4.611687 3.131301 45 H 4.435237 8.691436 12.674402 7.053109 7.960833 46 H 4.906615 7.457464 10.165163 4.003533 6.059285 47 H 6.777928 10.852826 14.536725 8.520237 9.643253 48 H 7.117243 9.915324 12.429100 6.252215 8.164974 6 7 8 9 10 6 N 0.000000 7 N 5.082973 0.000000 8 N 6.954734 2.254490 0.000000 9 N 7.612480 10.687205 12.670850 0.000000 10 C 3.232167 2.974922 4.500667 10.387160 0.000000 11 C 2.496566 4.452529 5.943759 10.051602 1.562154 12 C 3.580218 2.428534 3.609047 10.431945 1.547241 13 C 4.673627 3.425571 4.414785 11.831370 1.535104 14 C 3.026749 5.382883 7.028793 10.102146 2.553499 15 C 1.298708 4.886915 6.494040 8.872418 2.558436 16 C 5.522929 4.316386 4.697878 12.930297 2.577880 17 C 5.502527 3.707318 4.733084 12.227378 2.548493 18 C 1.377410 5.985782 7.750064 6.865667 4.442676 19 C 6.853697 5.239604 5.250766 14.227869 3.868017 20 C 6.837827 4.736623 5.279764 13.581414 3.844575 21 C 6.050851 2.198907 1.324127 12.266693 3.605852 22 C 2.315013 6.473077 7.942388 7.775021 4.817374 23 C 7.398134 5.389904 5.500537 14.501206 4.333159 24 C 2.454107 6.699936 8.594385 5.395640 5.552540 25 C 6.391855 1.323749 1.353444 11.718729 4.127124 26 C 3.744473 7.867234 9.648200 4.833093 6.837162 27 C 2.830262 6.519978 8.595190 4.834194 5.618905 28 C 4.879040 8.727449 10.574316 3.510995 7.937358 29 C 4.215602 7.530031 9.619166 3.511841 6.911005 30 C 5.072751 8.581183 10.565675 2.592061 7.974743 31 C 6.467488 9.712973 11.701909 1.163303 9.292470 32 H 3.329333 4.967624 6.101906 10.939957 2.143631 33 H 2.958987 2.733404 4.160835 9.456377 2.160459 34 H 4.064212 3.303346 3.920077 11.116345 2.194225 35 H 2.798597 5.290655 7.175677 9.320299 2.832340 36 H 4.064589 5.509797 6.985935 11.067877 2.767951 37 H 3.259613 6.386871 7.987786 10.143539 3.502252 38 H 3.787302 1.919166 4.053385 9.723011 1.934201 39 H 5.276737 3.551239 4.963421 11.527748 2.709452 40 H 7.584704 6.076557 5.807838 15.066006 4.730801 41 H 7.580108 5.311260 5.864854 13.992361 4.714054 42 H 6.404354 3.228132 2.152663 12.874575 4.015818 43 H 3.358992 7.333589 8.684888 7.746746 5.836999 44 H 7.093859 2.103204 2.150176 11.876322 4.960917 45 H 4.108614 8.268904 9.891121 5.633875 7.126041 46 H 2.449198 5.792091 7.950320 5.653489 4.842500 47 H 5.845615 9.669650 11.438320 3.493411 8.914268 48 H 4.844465 7.677751 9.827988 3.495099 7.240476 11 12 13 14 15 11 C 0.000000 12 C 2.546349 0.000000 13 C 2.526636 2.530257 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908893 3.875485 2.487701 0.000000 16 C 3.158694 3.104909 1.395869 3.819910 4.490294 17 C 3.572878 3.639501 1.397064 3.633130 4.921607 18 C 3.675766 4.451836 5.913230 4.280114 2.220856 19 C 4.439255 4.407497 2.451855 4.839292 5.828560 20 C 4.747303 4.805849 2.442662 4.686890 6.174394 21 C 4.909164 2.534299 3.632315 6.128107 5.437427 22 C 3.914456 4.586227 6.197326 4.756416 2.438979 23 C 5.073498 5.090021 2.798169 5.180835 6.531312 24 C 4.941632 5.573348 7.050608 5.333501 3.584554 25 C 5.644209 3.478539 4.238763 6.574009 6.146726 26 C 6.172382 6.703780 8.343264 6.612478 4.731475 27 C 5.222220 5.834019 7.068978 5.375124 4.122397 28 C 7.364121 7.833517 9.448037 7.687366 5.979005 29 C 6.584771 7.100617 8.339033 6.647913 5.508026 30 C 7.546806 8.012296 9.451802 7.708010 6.309100 31 C 8.921244 9.334565 10.751223 9.014046 7.719610 32 H 1.094241 2.816710 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576270 34 H 2.767348 1.089858 2.829200 4.236719 3.129723 35 H 2.166750 4.187725 3.544571 1.090940 2.746535 36 H 2.172270 4.240209 2.698345 1.092990 3.442785 37 H 2.164360 4.703020 4.012905 1.093130 2.718909 38 H 3.222502 2.409613 2.734850 3.784898 3.750725 39 H 3.763580 3.871653 2.130677 3.648698 4.949810 40 H 5.148917 5.092490 3.427728 5.613992 6.467835 41 H 5.631538 5.712859 3.427753 5.394950 7.032607 42 H 5.102079 2.874216 3.940816 6.407421 5.623988 43 H 4.948574 5.465058 7.199218 5.796233 3.498934 44 H 6.490847 4.461541 5.036723 7.288484 6.982486 45 H 6.359822 6.873538 8.608876 6.922701 4.862771 46 H 4.569124 5.243180 6.226836 4.610567 3.714438 47 H 8.303687 8.731673 10.430339 8.664094 6.875783 48 H 7.047569 7.537424 8.590373 6.974425 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371767 0.000000 18 C 6.645970 6.824828 0.000000 19 C 1.385299 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159452 2.425486 0.000000 21 C 3.777036 4.309825 6.823130 4.539401 4.998126 22 C 6.662064 7.301171 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653964 1.387172 1.386311 24 C 7.921363 7.806374 1.470258 9.272536 9.174831 25 C 4.909007 4.344960 7.247166 5.582470 5.079244 26 C 9.131675 9.162799 2.511226 10.497565 10.528370 27 C 8.125567 7.591348 2.482171 9.426565 8.962046 28 C 10.328409 10.158292 3.780536 11.686690 11.536701 29 C 9.446765 8.760179 3.762194 10.730750 10.120529 30 C 10.475689 9.983810 4.273635 11.798663 11.357598 31 C 11.821378 11.201798 5.702373 13.129896 12.565841 32 H 2.737747 3.855372 4.307987 3.968565 4.822488 33 H 4.139714 4.492842 3.626008 5.471877 5.749543 34 H 2.893114 4.123381 4.791462 4.169901 5.118120 35 H 4.555169 3.846196 4.095801 5.573917 4.995641 36 H 3.355003 3.006758 5.346975 4.136719 3.847507 37 H 4.532975 4.634490 4.297238 5.494611 5.578276 38 H 4.023924 2.903511 4.935345 5.079331 4.224093 39 H 3.352392 1.084110 6.618394 3.867643 2.148590 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843213 2.165833 8.928699 3.401393 1.084146 42 H 3.709087 4.802753 7.097808 4.399691 5.370546 43 H 7.580682 8.340838 2.220200 8.922205 9.592993 44 H 5.795689 4.895659 7.950366 6.365750 5.536671 45 H 9.252855 9.552692 2.745430 10.621696 10.892864 46 H 7.366155 6.634767 2.669534 8.621621 7.993169 47 H 11.257988 11.186924 4.656070 12.625304 12.564317 48 H 9.788204 8.844350 4.629661 11.017189 10.171112 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076294 8.854079 0.000000 24 C 7.812886 2.538933 9.809068 0.000000 25 C 2.090476 7.665124 5.632904 7.936431 0.000000 26 C 8.854131 3.027681 11.109458 1.403571 9.051367 27 C 7.977860 3.776789 9.771464 1.403093 7.746529 28 C 9.890373 4.411200 12.214857 2.425722 9.873882 29 C 9.111260 4.959017 11.006272 2.426447 8.687961 30 C 10.011921 5.219548 12.173839 2.803580 9.712870 31 C 11.236787 6.624657 13.444644 4.232337 10.787633 32 H 4.950060 4.212255 4.841749 5.688401 6.038214 33 H 3.199773 3.826421 6.132547 4.651820 3.870962 34 H 2.647395 4.612494 5.109532 6.054373 4.137541 35 H 6.407853 4.868180 5.731302 4.899216 6.525041 36 H 6.153343 5.780610 4.319323 6.397745 6.581118 37 H 7.009287 4.632286 5.934587 5.357820 7.592440 38 H 3.677857 5.671861 5.127316 5.626445 3.140401 39 H 4.690081 7.285657 3.373300 7.430875 4.281888 40 H 5.052404 8.513978 2.162603 9.986600 6.332222 41 H 5.781130 9.439607 2.145292 9.847985 5.544022 42 H 1.081150 6.945818 5.172680 8.202871 3.150064 43 H 7.615155 1.080629 9.825361 2.948839 8.472408 44 H 3.136140 8.483334 6.223769 8.498363 1.081456 45 H 9.005980 2.731114 11.351990 2.165336 9.430467 46 H 7.377096 4.041455 8.868286 2.147003 7.039437 47 H 10.741292 5.070966 13.204119 3.408789 10.785287 48 H 9.438629 5.900824 11.160643 3.409767 8.788945 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520991 8.393964 33 H 5.726910 4.968728 6.830282 6.206151 7.042065 34 H 7.077997 6.518566 8.298419 7.825333 8.634174 35 H 6.239151 4.685569 7.179508 5.872991 7.027577 36 H 7.693918 6.363927 8.753237 7.604950 8.719598 37 H 6.520965 5.546279 7.618163 6.798633 7.744329 38 H 6.947249 5.287079 7.803142 6.362804 7.553235 39 H 8.816966 7.036612 9.704628 8.113026 9.396320 40 H 11.152710 10.249096 12.390741 11.580708 12.592608 41 H 11.227074 9.504565 12.162631 10.585346 11.875640 42 H 9.175481 8.528781 10.292012 9.718021 10.544304 43 H 2.920390 4.323114 4.256626 5.323687 5.300929 44 H 9.611926 8.158305 10.322184 8.977824 10.035265 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359693 3.254421 0.000000 34 H 9.995465 2.607708 1.779207 0.000000 35 H 8.269385 3.059453 4.260700 4.746756 0.000000 36 H 9.998994 2.497796 4.715414 4.528806 1.776171 37 H 9.053553 2.474965 4.853546 4.877971 1.774253 38 H 8.720690 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314893 4.529924 4.582024 3.542636 40 H 13.950582 4.493966 6.149611 4.651046 6.443971 41 H 13.021038 5.801967 6.602778 6.117938 5.556875 42 H 11.815295 4.914414 3.582832 2.547753 6.843738 43 H 6.635425 5.144818 4.667968 5.394808 5.924296 44 H 11.012710 6.969251 4.765680 5.189723 7.119828 45 H 4.581346 6.841910 5.914009 7.086202 6.709217 46 H 4.597525 5.574536 4.499243 6.023856 3.819684 47 H 2.675549 8.954858 7.709772 9.131230 8.201742 48 H 2.676028 8.049928 6.707709 8.356704 6.084927 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163705 4.706425 2.416181 0.000000 40 H 4.939760 6.139090 6.057676 4.950980 0.000000 41 H 4.517945 6.285417 4.772615 2.499321 4.300204 42 H 6.420318 7.186800 4.508976 5.358835 4.694181 43 H 6.815405 5.591998 6.667467 8.346799 9.353483 44 H 7.264906 8.338173 3.664634 4.667075 7.150650 45 H 8.008642 6.741303 7.464034 9.318914 11.187812 46 H 5.527985 4.924989 4.392399 6.023746 9.496633 47 H 9.741281 8.536225 8.827645 10.760014 13.291287 48 H 7.847368 7.205709 6.459258 8.091240 11.925070 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610277 0.000000 44 H 5.812577 4.167134 9.292808 0.000000 45 H 11.663414 9.204562 2.256697 10.073650 0.000000 46 H 8.488632 7.991743 4.794799 7.426542 4.297770 47 H 13.212228 11.095340 4.704872 11.240354 2.452714 48 H 10.531461 10.134398 6.345759 8.960400 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802669168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3582 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1640 1444. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003120 -0.000002238 2 9 0.000000329 -0.000002209 -0.000000504 3 9 -0.000000244 0.000001474 0.000000279 4 8 -0.000000309 0.000001290 0.000000476 5 7 0.000000125 -0.000001200 0.000003093 6 7 0.000000105 -0.000000337 -0.000001432 7 7 -0.000000058 0.000000404 0.000003739 8 7 0.000000131 -0.000000898 0.000005175 9 7 -0.000000297 0.000002263 -0.000000643 10 6 0.000000126 0.000000169 0.000000366 11 6 0.000000150 -0.000000460 -0.000001485 12 6 0.000000191 -0.000001162 0.000001305 13 6 -0.000000131 0.000000490 -0.000000125 14 6 -0.000000096 0.000000992 -0.000002870 15 6 0.000000211 -0.000000960 -0.000001508 16 6 0.000000015 -0.000000783 0.000000124 17 6 -0.000000413 0.000001994 0.000000493 18 6 0.000000096 -0.000001249 -0.000001674 19 6 0.000000161 -0.000000387 -0.000000022 20 6 -0.000000466 0.000002332 0.000000638 21 6 0.000000263 -0.000001640 0.000003832 22 6 0.000000638 -0.000002738 -0.000001866 23 6 -0.000000180 0.000001218 0.000000038 24 6 0.000000173 -0.000000490 -0.000001419 25 6 -0.000000470 0.000000400 0.000005419 26 6 0.000000487 -0.000001362 -0.000001627 27 6 -0.000000157 0.000001174 -0.000001166 28 6 0.000000117 -0.000000708 -0.000001459 29 6 -0.000000187 0.000001784 -0.000000532 30 6 -0.000000001 0.000001013 -0.000001189 31 6 -0.000000679 0.000001459 -0.000000502 32 1 0.000000343 -0.000001304 -0.000002013 33 1 0.000000202 -0.000001421 0.000001438 34 1 0.000000410 -0.000002398 0.000000964 35 1 -0.000000297 0.000002016 -0.000002378 36 1 -0.000000194 0.000001575 -0.000002698 37 1 -0.000000056 0.000000714 -0.000003967 38 1 -0.000000339 0.000001564 0.000001848 39 1 -0.000000454 0.000002918 0.000000837 40 1 0.000000229 -0.000001343 -0.000000364 41 1 -0.000000671 0.000003548 0.000000837 42 1 0.000000391 -0.000002849 0.000003611 43 1 0.000000767 -0.000003754 -0.000002183 44 1 -0.000000342 0.000001194 0.000006076 45 1 0.000000499 -0.000002649 -0.000002052 46 1 -0.000000267 0.000001786 -0.000000679 47 1 0.000000266 -0.000001403 -0.000001663 48 1 -0.000000574 0.000003053 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000060 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 26 DE= 1.77D-11 DEPred=-1.53D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 7.04D-05 DXMaxT set to 8.95D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00253 0.00294 0.00346 0.00514 Eigenvalues --- 0.00642 0.00978 0.01350 0.01434 0.01491 Eigenvalues --- 0.01792 0.01877 0.01937 0.02049 0.02062 Eigenvalues --- 0.02124 0.02131 0.02158 0.02163 0.02171 Eigenvalues --- 0.02173 0.02187 0.02203 0.02207 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02286 0.02456 Eigenvalues --- 0.02505 0.02597 0.02898 0.03885 0.04734 Eigenvalues --- 0.04830 0.04901 0.05508 0.05596 0.05683 Eigenvalues --- 0.05706 0.05886 0.06207 0.06457 0.06836 Eigenvalues --- 0.07238 0.08091 0.08770 0.09336 0.12516 Eigenvalues --- 0.14698 0.15509 0.15600 0.15965 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16008 Eigenvalues --- 0.16016 0.16090 0.16172 0.16895 0.17270 Eigenvalues --- 0.18118 0.18727 0.19979 0.21931 0.22008 Eigenvalues --- 0.22677 0.22730 0.23342 0.23749 0.24121 Eigenvalues --- 0.24244 0.24534 0.24754 0.24934 0.25002 Eigenvalues --- 0.25060 0.25603 0.25899 0.26448 0.26789 Eigenvalues --- 0.27197 0.28314 0.29097 0.29650 0.30866 Eigenvalues --- 0.31951 0.32730 0.33903 0.34443 0.34484 Eigenvalues --- 0.34514 0.34626 0.34815 0.35019 0.35327 Eigenvalues --- 0.35398 0.35412 0.35421 0.35493 0.35528 Eigenvalues --- 0.35552 0.35612 0.35789 0.35977 0.36032 Eigenvalues --- 0.36588 0.41328 0.41638 0.42334 0.42427 Eigenvalues --- 0.42869 0.43826 0.44772 0.45347 0.46352 Eigenvalues --- 0.46623 0.47116 0.47350 0.47500 0.47737 Eigenvalues --- 0.48088 0.48632 0.49536 0.51012 0.51877 Eigenvalues --- 0.53067 0.54242 0.55758 0.56520 0.61892 Eigenvalues --- 0.63978 0.66435 1.26080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.34184008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47499 0.52501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77838 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 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 0.000010 0.000004 NO Predicted change in Energy=-6.819211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716899 2.570078 2 9 0 -3.569141 -1.124030 1.740381 3 9 0 -7.011479 -1.113601 -1.428631 4 8 0 -0.871650 0.275424 -1.264327 5 7 0 -2.122054 2.042589 0.714912 6 7 0 1.547883 -1.021103 0.236555 7 7 0 -1.813693 2.737677 -0.402180 8 7 0 -3.474226 3.765186 0.724577 9 7 0 8.648119 0.957635 -1.666365 10 6 0 -1.559275 -0.214793 -0.140723 11 6 0 -0.888227 -1.566564 0.262683 12 6 0 -1.431719 0.804094 1.016669 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806529 -2.523774 -0.929608 15 6 0 0.476513 -1.386725 0.873052 16 6 0 -3.968857 -0.899531 0.467978 17 6 0 -3.518356 -0.256813 -1.770156 18 6 0 2.650204 -0.972074 1.061020 19 6 0 -5.304777 -1.125902 0.179664 20 6 0 -4.850681 -0.470468 -2.111010 21 6 0 -3.113209 2.666957 1.370233 22 6 0 2.403007 -1.318256 2.367223 23 6 0 -5.723126 -0.901916 -1.123817 24 6 0 3.945435 -0.566072 0.496043 25 6 0 -2.654846 3.758616 -0.352634 26 6 0 5.122848 -0.581265 1.259902 27 6 0 4.015298 -0.150093 -0.842146 28 6 0 6.332347 -0.190462 0.709801 29 6 0 5.219909 0.242441 -1.403868 30 6 0 6.388319 0.225288 -0.629179 31 6 0 7.633865 0.628859 -1.201101 32 1 0 -1.530545 -2.010855 1.029101 33 1 0 -0.372746 1.027410 1.169494 34 1 0 -1.852040 0.410585 1.942019 35 1 0 -0.151255 -2.114479 -1.699832 36 1 0 -1.797569 -2.688160 -1.360239 37 1 0 -0.407139 -3.489005 -0.607505 38 1 0 -1.065082 1.231393 -1.326241 39 1 0 -2.813444 0.072247 -2.525214 40 1 0 -5.990430 -1.464557 0.947133 41 1 0 -5.210741 -0.308490 -3.120710 42 1 0 -3.527625 2.296595 2.297583 43 1 0 3.086169 -1.357608 3.203585 44 1 0 -2.668021 4.520412 -1.120125 45 1 0 5.101852 -0.905960 2.294892 46 1 0 3.106811 -0.138571 -1.433614 47 1 0 7.236282 -0.207044 1.309229 48 1 0 5.262403 0.563580 -2.439258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615408 4.273546 6.297133 0.000000 5 N 5.081781 3.629479 6.201837 2.933218 0.000000 6 N 2.562413 5.334418 8.720326 3.128541 4.804526 7 N 5.937209 4.752362 6.550033 2.773703 1.351343 8 N 7.162669 4.994528 6.399299 4.786186 2.189932 9 N 9.353058 12.853041 15.797770 9.552646 11.083512 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368668 2.392687 3.840940 12 C 3.678138 2.968163 6.386765 2.407511 1.449651 13 C 5.019029 2.372400 4.138896 2.419934 2.919055 14 C 3.914314 4.089028 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230220 1.352472 3.591727 3.738193 3.482488 17 C 6.260109 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258184 9.978302 4.400789 5.655301 19 C 6.536403 2.334154 2.345122 4.868412 4.522780 20 C 7.405040 4.111290 2.355485 4.135930 4.663335 21 C 5.965129 3.836205 6.109236 4.205344 1.342262 22 C 1.712383 6.008094 10.152977 5.143087 5.873805 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637312 11.138138 5.197242 6.608134 25 C 7.079335 5.390444 6.623935 4.017910 2.090042 26 C 4.703976 8.722163 12.439996 6.560462 7.724651 27 C 4.975926 8.071041 11.084319 4.923572 6.700700 28 C 6.078851 9.998655 13.545582 7.484104 8.744338 29 C 6.293703 9.434031 12.306353 6.093247 7.850745 30 C 6.767359 10.324073 13.490231 7.287872 8.805431 31 C 8.192128 11.714618 14.750391 8.513090 10.042296 32 H 2.768075 2.334149 6.073397 3.304698 4.108407 33 H 3.279266 3.895067 7.443585 2.595741 2.072996 34 H 3.419303 2.311739 6.348561 3.355604 2.059644 35 H 4.382076 4.949545 6.938154 2.533826 5.195792 36 H 4.783431 3.898565 5.446905 3.106341 5.176053 37 H 3.817922 4.593902 7.066407 3.849430 5.940391 38 H 5.212342 4.606788 6.392895 0.977305 2.437526 39 H 6.470061 4.494158 4.498025 2.324152 3.854696 40 H 6.937724 2.570573 2.609591 5.841233 5.226694 41 H 8.360621 5.195206 2.598845 4.755505 5.457065 42 H 5.872060 3.465960 6.136069 4.881243 2.131899 43 H 2.446991 6.818260 11.112131 6.188163 6.699285 44 H 8.012803 6.391732 7.120597 4.611688 3.131301 45 H 4.435237 8.691441 12.674404 7.053115 7.960847 46 H 4.906615 7.457459 10.165161 4.003524 6.059262 47 H 6.777928 10.852830 14.536727 8.520242 9.643263 48 H 7.117243 9.915320 12.429098 6.252208 8.164953 6 7 8 9 10 6 N 0.000000 7 N 5.082971 0.000000 8 N 6.954733 2.254490 0.000000 9 N 7.612480 10.687198 12.670840 0.000000 10 C 3.232167 2.974923 4.500668 10.387158 0.000000 11 C 2.496566 4.452529 5.943761 10.051602 1.562154 12 C 3.580217 2.428534 3.609047 10.431940 1.547242 13 C 4.673627 3.425571 4.414788 11.831369 1.535104 14 C 3.026749 5.382882 7.028794 10.102147 2.553499 15 C 1.298708 4.886915 6.494040 8.872418 2.558436 16 C 5.522930 4.316386 4.697882 12.930296 2.577881 17 C 5.502527 3.707318 4.733087 12.227377 2.548493 18 C 1.377410 5.985781 7.750062 6.865667 4.442676 19 C 6.853697 5.239604 5.250770 14.227868 3.868017 20 C 6.837828 4.736623 5.279768 13.581413 3.844575 21 C 6.050850 2.198907 1.324127 12.266684 3.605853 22 C 2.315013 6.473078 7.942388 7.775020 4.817375 23 C 7.398134 5.389904 5.500541 14.501205 4.333159 24 C 2.454107 6.699934 8.594381 5.395640 5.552540 25 C 6.391854 1.323749 1.353444 11.718720 4.127125 26 C 3.744472 7.867242 9.648207 4.833092 6.837165 27 C 2.830263 6.519963 8.595173 4.834193 5.618900 28 C 4.879039 8.727455 10.574320 3.510995 7.937360 29 C 4.215603 7.530016 9.619147 3.511841 6.911001 30 C 5.072751 8.581178 10.565667 2.592061 7.974742 31 C 6.467488 9.712967 11.701900 1.163303 9.292468 32 H 3.329333 4.967625 6.101908 10.939957 2.143631 33 H 2.958986 2.733404 4.160835 9.456372 2.160460 34 H 4.064211 3.303346 3.920077 11.116340 2.194225 35 H 2.798596 5.290654 7.175678 9.320300 2.832340 36 H 4.064588 5.509795 6.985937 11.067878 2.767950 37 H 3.259614 6.386871 7.987788 10.143543 3.502252 38 H 3.787302 1.919166 4.053386 9.723009 1.934200 39 H 5.276737 3.551238 4.963423 11.527747 2.709451 40 H 7.584705 6.076558 5.807842 15.066005 4.730802 41 H 7.580108 5.311260 5.864858 13.992361 4.714054 42 H 6.404353 3.228132 2.152663 12.874565 4.015820 43 H 3.358992 7.333590 8.684888 7.746744 5.837000 44 H 7.093857 2.103204 2.150176 11.876311 4.960918 45 H 4.108613 8.268920 9.891137 5.633875 7.126046 46 H 2.449200 5.792065 7.950292 5.653489 4.842492 47 H 5.845614 9.669661 11.438330 3.493411 8.914272 48 H 4.844466 7.677728 9.827960 3.495098 7.240470 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490295 17 C 3.572878 3.639501 1.397064 3.633130 4.921607 18 C 3.675766 4.451835 5.913230 4.280114 2.220856 19 C 4.439255 4.407498 2.451855 4.839294 5.828561 20 C 4.747303 4.805849 2.442662 4.686890 6.174394 21 C 4.909165 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586228 6.197327 4.756416 2.438979 23 C 5.073498 5.090022 2.798169 5.180836 6.531312 24 C 4.941632 5.573347 7.050608 5.333502 3.584554 25 C 5.644210 3.478539 4.238765 6.574009 6.146726 26 C 6.172381 6.703785 8.343267 6.612473 4.731475 27 C 5.222221 5.834009 7.068975 5.375130 4.122398 28 C 7.364120 7.833520 9.448039 7.687364 5.979005 29 C 6.584772 7.100607 8.339031 6.647919 5.508027 30 C 7.546806 8.012292 9.451802 7.708011 6.309100 31 C 8.921244 9.334561 10.751222 9.014047 7.719610 32 H 1.094241 2.816711 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236719 3.129723 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172270 4.240209 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718910 38 H 3.222502 2.409613 2.734849 3.784897 3.750726 39 H 3.763579 3.871653 2.130677 3.648697 4.949810 40 H 5.148918 5.092490 3.427728 5.613994 6.467835 41 H 5.631538 5.712859 3.427753 5.394950 7.032608 42 H 5.102081 2.874217 3.940820 6.407424 5.623989 43 H 4.948574 5.465059 7.199218 5.796233 3.498934 44 H 6.490847 4.461541 5.036724 7.288484 6.982486 45 H 6.359820 6.873550 8.608880 6.922693 4.862769 46 H 4.569126 5.243163 6.226831 4.610579 3.714439 47 H 8.303686 8.731680 10.430342 8.664089 6.875782 48 H 7.047570 7.537410 8.590369 6.974434 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385299 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309827 6.823128 4.539405 4.998130 22 C 6.662064 7.301171 1.373723 8.014508 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806374 1.470258 9.272536 9.174831 25 C 4.909009 4.344961 7.247165 5.582472 5.079246 26 C 9.131677 9.162801 2.511226 10.497567 10.528372 27 C 8.125565 7.591346 2.482171 9.426563 8.962045 28 C 10.328410 10.158294 3.780536 11.686691 11.536703 29 C 9.446763 8.760177 3.762194 10.730748 10.120528 30 C 10.475689 9.983810 4.273635 11.798663 11.357598 31 C 11.821377 11.201798 5.702372 13.129895 12.565841 32 H 2.737748 3.855372 4.307987 3.968566 4.822489 33 H 4.139714 4.492842 3.626007 5.471877 5.749543 34 H 2.893114 4.123380 4.791461 4.169901 5.118120 35 H 4.555171 3.846198 4.095799 5.573920 4.995643 36 H 3.355005 3.006757 5.346974 4.136721 3.847507 37 H 4.532976 4.634489 4.297239 5.494611 5.578276 38 H 4.023924 2.903509 4.935346 5.079330 4.224092 39 H 3.352392 1.084110 6.618393 3.867643 2.148590 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709092 4.802757 7.097806 4.399697 5.370550 43 H 7.580683 8.340838 2.220199 8.922206 9.592993 44 H 5.795691 4.895660 7.950365 6.365752 5.536673 45 H 9.252859 9.552695 2.745430 10.621699 10.892866 46 H 7.366151 6.634762 2.669534 8.621618 7.993166 47 H 11.257991 11.186926 4.656070 12.625307 12.564319 48 H 9.788200 8.844346 4.629661 11.017186 10.171110 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076298 8.854080 0.000000 24 C 7.812882 2.538933 9.809068 0.000000 25 C 2.090476 7.665124 5.632906 7.936428 0.000000 26 C 8.854138 3.027681 11.109459 1.403571 9.051374 27 C 7.977844 3.776789 9.771462 1.403093 7.746513 28 C 9.890376 4.411200 12.214858 2.425722 9.873886 29 C 9.111244 4.959017 11.006271 2.426446 8.687943 30 C 10.011914 5.219547 12.173839 2.803580 9.712864 31 C 11.236779 6.624656 13.444644 4.232337 10.787625 32 H 4.950063 4.212255 4.841749 5.688401 6.038216 33 H 3.199773 3.826422 6.132547 4.651818 3.870962 34 H 2.647395 4.612495 5.109532 6.054372 4.137541 35 H 6.407855 4.868179 5.731304 4.899215 6.525041 36 H 6.153345 5.780610 4.319324 6.397745 6.581118 37 H 7.009288 4.632287 5.934587 5.357822 7.592441 38 H 3.677858 5.671863 5.127314 5.626445 3.140401 39 H 4.690083 7.285657 3.373301 7.430874 4.281889 40 H 5.052408 8.513979 2.162603 9.986600 6.332224 41 H 5.781133 9.439607 2.145292 9.847985 5.544024 42 H 1.081150 6.945818 5.172685 8.202867 3.150063 43 H 7.615155 1.080629 9.825362 2.948838 8.472408 44 H 3.136140 8.483334 6.223771 8.498360 1.081456 45 H 9.005995 2.731114 11.351992 2.165336 9.430484 46 H 7.377072 4.041455 8.868283 2.147004 7.039409 47 H 10.741301 5.070966 13.204121 3.408789 10.785298 48 H 9.438606 5.900823 11.160641 3.409767 8.788918 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077181 7.520992 8.393964 33 H 5.726916 4.968716 6.830286 6.206139 7.042061 34 H 7.078002 6.518557 8.298422 7.825324 8.634171 35 H 6.239146 4.685574 7.179504 5.872996 7.027577 36 H 7.693914 6.363932 8.753234 7.604954 8.719599 37 H 6.520959 5.546290 7.618159 6.798643 7.744333 38 H 6.947255 5.287071 7.803147 6.362796 7.553234 39 H 8.816967 7.036609 9.704629 8.113023 9.396319 40 H 11.152712 10.249094 12.390742 11.580707 12.592608 41 H 11.227076 9.504564 12.162632 10.585345 11.875640 42 H 9.175487 8.528767 10.292014 9.718006 10.544297 43 H 2.920390 4.323113 4.256626 5.323686 5.300928 44 H 9.611934 8.158287 10.322189 8.977805 10.035258 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359688 3.254422 0.000000 34 H 9.995461 2.607710 1.779207 0.000000 35 H 8.269385 3.059453 4.260699 4.746756 0.000000 36 H 9.998995 2.497796 4.715414 4.528807 1.776171 37 H 9.053557 2.474964 4.853546 4.877972 1.774253 38 H 8.720688 4.034410 2.598005 3.460426 3.488483 39 H 10.545585 4.314893 4.529923 4.582023 3.542637 40 H 13.950581 4.493967 6.149611 4.651046 6.443973 41 H 13.021038 5.801967 6.602778 6.117938 5.556877 42 H 11.815286 4.914418 3.582831 2.547753 6.843740 43 H 6.635424 5.144818 4.667968 5.394808 5.924295 44 H 11.012701 6.969252 4.765680 5.189723 7.119828 45 H 4.581345 6.841908 5.914022 7.086213 6.709208 46 H 4.597525 5.574538 4.499222 6.023841 3.819696 47 H 2.675549 8.954857 7.709780 9.131236 8.201736 48 H 2.676028 8.049930 6.707692 8.356691 6.084936 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163703 4.706424 2.416179 0.000000 40 H 4.939762 6.139091 6.057675 4.950980 0.000000 41 H 4.517945 6.285417 4.772614 2.499322 4.300204 42 H 6.420322 7.186803 4.508977 5.358838 4.694187 43 H 6.815405 5.591999 6.667468 8.346799 9.353484 44 H 7.264905 8.338173 3.664634 4.667076 7.150652 45 H 8.008634 6.741291 7.464044 9.318917 11.187815 46 H 5.527995 4.925007 4.392382 6.023740 9.496630 47 H 9.741276 8.536218 8.827653 10.760016 13.291289 48 H 7.847375 7.205724 6.459245 8.091236 11.925068 41 42 43 44 45 41 H 0.000000 42 H 6.243176 0.000000 43 H 10.485040 7.610276 0.000000 44 H 5.812578 4.167134 9.292808 0.000000 45 H 11.663416 9.204577 2.256698 10.073667 0.000000 46 H 8.488629 7.991721 4.794798 7.426512 4.297770 47 H 13.212230 11.095348 4.704872 11.240365 2.452714 48 H 10.531459 10.134377 6.345757 8.960371 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801994549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2591. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3131 1666. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2332 1778. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000562 -0.000003091 -0.000002094 2 9 0.000000376 -0.000002208 -0.000000529 3 9 -0.000000293 0.000001468 0.000000251 4 8 -0.000000277 0.000001389 0.000000546 5 7 -0.000000006 -0.000001001 0.000003086 6 7 0.000000152 -0.000000258 -0.000001479 7 7 -0.000000077 0.000000388 0.000003733 8 7 0.000000010 -0.000000986 0.000005372 9 7 -0.000000375 0.000002221 -0.000000587 10 6 -0.000000022 0.000000140 0.000000275 11 6 0.000000075 -0.000000411 -0.000001542 12 6 0.000000198 -0.000001252 0.000001326 13 6 -0.000000156 0.000000445 0.000000090 14 6 -0.000000117 0.000001035 -0.000002811 15 6 0.000000242 -0.000001019 -0.000001590 16 6 0.000000105 -0.000000709 -0.000000069 17 6 -0.000000340 0.000001984 0.000000580 18 6 0.000000148 -0.000001267 -0.000001645 19 6 0.000000149 -0.000000393 -0.000000058 20 6 -0.000000446 0.000002357 0.000000572 21 6 0.000000279 -0.000001760 0.000003915 22 6 0.000000559 -0.000002747 -0.000001935 23 6 -0.000000184 0.000001176 0.000000200 24 6 0.000000160 -0.000000506 -0.000001368 25 6 -0.000000230 0.000000348 0.000005193 26 6 0.000000339 -0.000001378 -0.000001637 27 6 -0.000000213 0.000001115 -0.000001009 28 6 0.000000113 -0.000000739 -0.000001329 29 6 -0.000000328 0.000001798 -0.000000715 30 6 -0.000000121 0.000000934 -0.000001037 31 6 -0.000000245 0.000001627 -0.000000745 32 1 0.000000314 -0.000001302 -0.000001991 33 1 0.000000220 -0.000001426 0.000001432 34 1 0.000000417 -0.000002401 0.000000968 35 1 -0.000000293 0.000002005 -0.000002386 36 1 -0.000000191 0.000001565 -0.000002704 37 1 -0.000000039 0.000000703 -0.000003966 38 1 -0.000000298 0.000001562 0.000001826 39 1 -0.000000507 0.000002913 0.000000804 40 1 0.000000235 -0.000001337 -0.000000379 41 1 -0.000000670 0.000003554 0.000000821 42 1 0.000000423 -0.000002842 0.000003543 43 1 0.000000724 -0.000003756 -0.000002188 44 1 -0.000000358 0.000001237 0.000006061 45 1 0.000000508 -0.000002607 -0.000002073 46 1 -0.000000277 0.000001767 -0.000000708 47 1 0.000000295 -0.000001372 -0.000001662 48 1 -0.000000537 0.000003036 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001649 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 0.000000024 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 27 DE= -2.27D-11 DEPred=-6.82D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 3.36D-05 DXMaxT set to 8.95D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00220 0.00249 0.00352 0.00517 Eigenvalues --- 0.00636 0.00979 0.01349 0.01420 0.01491 Eigenvalues --- 0.01792 0.01864 0.01940 0.02049 0.02062 Eigenvalues --- 0.02124 0.02131 0.02157 0.02161 0.02172 Eigenvalues --- 0.02172 0.02187 0.02203 0.02208 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02286 0.02459 Eigenvalues --- 0.02506 0.02599 0.02913 0.03884 0.04809 Eigenvalues --- 0.04826 0.04911 0.05505 0.05599 0.05683 Eigenvalues --- 0.05717 0.05890 0.06221 0.06488 0.06856 Eigenvalues --- 0.07243 0.08126 0.08734 0.09341 0.12503 Eigenvalues --- 0.14687 0.15492 0.15669 0.15965 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16008 Eigenvalues --- 0.16016 0.16092 0.16165 0.16856 0.17241 Eigenvalues --- 0.18124 0.18766 0.19929 0.21987 0.22085 Eigenvalues --- 0.22714 0.22787 0.23338 0.23774 0.24141 Eigenvalues --- 0.24252 0.24536 0.24740 0.24924 0.25003 Eigenvalues --- 0.25064 0.25603 0.25889 0.26538 0.26795 Eigenvalues --- 0.27243 0.28322 0.29112 0.29646 0.30939 Eigenvalues --- 0.31977 0.32752 0.33870 0.34446 0.34485 Eigenvalues --- 0.34516 0.34612 0.34811 0.35000 0.35322 Eigenvalues --- 0.35398 0.35416 0.35424 0.35491 0.35530 Eigenvalues --- 0.35552 0.35612 0.35786 0.36008 0.36030 Eigenvalues --- 0.36555 0.41293 0.41654 0.42339 0.42445 Eigenvalues --- 0.42867 0.43963 0.44891 0.45340 0.46319 Eigenvalues --- 0.46630 0.47139 0.47359 0.47490 0.47692 Eigenvalues --- 0.48068 0.48626 0.49487 0.50762 0.51938 Eigenvalues --- 0.53075 0.54281 0.55715 0.56471 0.61703 Eigenvalues --- 0.63891 0.66438 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.42311542D-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: 0.70157 0.29843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 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0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 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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=-2.106969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716887 2.570080 2 9 0 -3.569142 -1.124036 1.740379 3 9 0 -7.011477 -1.113605 -1.428638 4 8 0 -0.871650 0.275431 -1.264322 5 7 0 -2.122061 2.042589 0.714918 6 7 0 1.547885 -1.021101 0.236554 7 7 0 -1.813697 2.737681 -0.402172 8 7 0 -3.474236 3.765183 0.724583 9 7 0 8.648124 0.957618 -1.666372 10 6 0 -1.559275 -0.214790 -0.140721 11 6 0 -0.888226 -1.566561 0.262683 12 6 0 -1.431724 0.804095 1.016673 13 6 0 -3.037258 -0.461101 -0.474548 14 6 0 -0.806526 -2.523768 -0.929609 15 6 0 0.476514 -1.386720 0.873052 16 6 0 -3.968857 -0.899534 0.467976 17 6 0 -3.518354 -0.256809 -1.770156 18 6 0 2.650206 -0.972069 1.061020 19 6 0 -5.304776 -1.125907 0.179659 20 6 0 -4.850679 -0.470466 -2.111013 21 6 0 -3.113219 2.666953 1.370237 22 6 0 2.403007 -1.318246 2.367225 23 6 0 -5.723124 -0.901918 -1.123821 24 6 0 3.945437 -0.566072 0.496042 25 6 0 -2.654854 3.758618 -0.352626 26 6 0 5.122849 -0.581259 1.259902 27 6 0 4.015302 -0.150104 -0.842150 28 6 0 6.332349 -0.190460 0.709800 29 6 0 5.219914 0.242426 -1.403874 30 6 0 6.388323 0.225280 -0.629183 31 6 0 7.633870 0.628846 -1.201106 32 1 0 -1.530543 -2.010855 1.029101 33 1 0 -0.372751 1.027413 1.169500 34 1 0 -1.852045 0.410583 1.942022 35 1 0 -0.151253 -2.114472 -1.699833 36 1 0 -1.797566 -2.688156 -1.360240 37 1 0 -0.407134 -3.488999 -0.607508 38 1 0 -1.065084 1.231399 -1.326235 39 1 0 -2.813442 0.072254 -2.525212 40 1 0 -5.990430 -1.464565 0.947127 41 1 0 -5.210738 -0.308487 -3.120713 42 1 0 -3.527637 2.296588 2.297585 43 1 0 3.086169 -1.357596 3.203586 44 1 0 -2.668028 4.520415 -1.120115 45 1 0 5.101851 -0.905945 2.294895 46 1 0 3.106816 -0.138587 -1.433620 47 1 0 7.236283 -0.207037 1.309231 48 1 0 5.262409 0.563557 -2.439266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081775 3.629480 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720326 3.128542 4.804532 7 N 5.937202 4.752364 6.550033 2.773704 1.351343 8 N 7.162663 4.994528 6.399297 4.786185 2.189932 9 N 9.353058 12.853047 15.797771 9.552650 11.083527 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368668 2.392687 3.840940 12 C 3.678133 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919054 14 C 3.914317 4.089026 6.382711 2.819892 5.028590 15 C 1.750357 4.145912 7.838518 3.024675 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482488 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258187 9.978303 4.400789 5.655305 19 C 6.536403 2.334154 2.345122 4.868412 4.522780 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965123 3.836205 6.109233 4.205343 1.342262 22 C 1.712383 6.008096 10.152977 5.143085 5.873803 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637316 11.138139 5.197244 6.608142 25 C 7.079328 5.390445 6.623935 4.017910 2.090042 26 C 4.703976 8.722166 12.439996 6.560461 7.724656 27 C 4.975926 8.071047 11.084320 4.923577 6.700715 28 C 6.078851 9.998659 13.545582 7.484105 8.744345 29 C 6.293703 9.434037 12.306354 6.093252 7.850762 30 C 6.767359 10.324078 13.490232 7.287876 8.805444 31 C 8.192128 11.714623 14.750392 8.513094 10.042310 32 H 2.768075 2.334149 6.073399 3.304698 4.108407 33 H 3.279259 3.895067 7.443585 2.595741 2.072996 34 H 3.419299 2.311740 6.348561 3.355604 2.059644 35 H 4.382079 4.949544 6.938152 2.533826 5.195792 36 H 4.783434 3.898562 5.446903 3.106343 5.176053 37 H 3.817928 4.593900 7.066406 3.849430 5.940391 38 H 5.212337 4.606789 6.392896 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937725 2.570573 2.609591 5.841233 5.226694 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872056 3.465959 6.136064 4.881242 2.131899 43 H 2.446991 6.818261 11.112132 6.188159 6.699282 44 H 8.012796 6.391734 7.120598 4.611688 3.131301 45 H 4.435237 8.691442 12.674404 7.053113 7.960847 46 H 4.906615 7.457465 10.165162 4.003531 6.059281 47 H 6.777928 10.852833 14.536727 8.520242 9.643268 48 H 7.117243 9.915327 12.429100 6.252215 8.164974 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954739 2.254490 0.000000 9 N 7.612480 10.687213 12.670860 0.000000 10 C 3.232170 2.974923 4.500668 10.387163 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580223 2.428534 3.609047 10.431952 1.547242 13 C 4.673629 3.425572 4.414787 11.831372 1.535104 14 C 3.026747 5.382883 7.028794 10.102142 2.553499 15 C 1.298708 4.886915 6.494041 8.872418 2.558436 16 C 5.522932 4.316388 4.697881 12.930300 2.577881 17 C 5.502527 3.707318 4.733085 12.227379 2.548493 18 C 1.377410 5.985784 7.750067 6.865667 4.442677 19 C 6.853699 5.239605 5.250769 14.227872 3.868017 20 C 6.837828 4.736624 5.279765 13.581414 3.844575 21 C 6.050857 2.198907 1.324127 12.266703 3.605853 22 C 2.315013 6.473074 7.942387 7.775020 4.817374 23 C 7.398135 5.389905 5.500539 14.501207 4.333159 24 C 2.454107 6.699940 8.594391 5.395640 5.552542 25 C 6.391859 1.323749 1.353444 11.718739 4.127125 26 C 3.744472 7.867244 9.648213 4.833092 6.837166 27 C 2.830263 6.519978 8.595191 4.834193 5.618906 28 C 4.879039 8.727460 10.574330 3.510995 7.937362 29 C 4.215603 7.530033 9.619168 3.511841 6.911007 30 C 5.072752 8.581191 10.565684 2.592061 7.974746 31 C 6.467488 9.712981 11.701919 1.163303 9.292473 32 H 3.329333 4.967625 6.101908 10.939957 2.143632 33 H 2.958993 2.733403 4.160835 9.456385 2.160460 34 H 4.064217 3.303346 3.920077 11.116352 2.194225 35 H 2.798593 5.290655 7.175678 9.320295 2.832340 36 H 4.064586 5.509797 6.985935 11.067873 2.767950 37 H 3.259610 6.386871 7.987787 10.143534 3.502252 38 H 3.787304 1.919167 4.053385 9.723017 1.934201 39 H 5.276737 3.551238 4.963420 11.527748 2.709451 40 H 7.584706 6.076559 5.807842 15.066008 4.730801 41 H 7.580108 5.311260 5.864855 13.992361 4.714054 42 H 6.404360 3.228132 2.152663 12.874585 4.015819 43 H 3.358992 7.333585 8.684885 7.746745 5.836998 44 H 7.093862 2.103204 2.150176 11.876330 4.960919 45 H 4.108613 8.268917 9.891137 5.633876 7.126046 46 H 2.449199 5.792085 7.950315 5.653489 4.842499 47 H 5.845614 9.669664 11.438337 3.493412 8.914273 48 H 4.844466 7.677751 9.827987 3.495098 7.240478 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490296 17 C 3.572878 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407498 2.451855 4.839293 5.828562 20 C 4.747304 4.805849 2.442662 4.686890 6.174394 21 C 4.909165 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586227 6.197327 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941632 5.573354 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238765 6.574010 6.146727 26 C 6.172381 6.703789 8.343268 6.612473 4.731475 27 C 5.222221 5.834022 7.068979 5.375124 4.122397 28 C 7.364120 7.833526 9.448041 7.687362 5.979005 29 C 6.584772 7.100620 8.339035 6.647913 5.508027 30 C 7.546806 8.012303 9.451805 7.708007 6.309100 31 C 8.921244 9.334572 10.751225 9.014043 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129725 35 H 2.166750 4.187725 3.544571 1.090940 2.746535 36 H 2.172270 4.240209 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409613 2.734850 3.784897 3.750724 39 H 3.763580 3.871652 2.130677 3.648697 4.949809 40 H 5.148918 5.092491 3.427728 5.613992 6.467836 41 H 5.631539 5.712858 3.427753 5.394950 7.032608 42 H 5.102081 2.874217 3.940817 6.407422 5.623991 43 H 4.948574 5.465057 7.199218 5.796235 3.498934 44 H 6.490848 4.461541 5.036725 7.288485 6.982485 45 H 6.359820 6.873550 8.608879 6.922694 4.862769 46 H 4.569126 5.243179 6.226836 4.610571 3.714439 47 H 8.303686 8.731684 10.430343 8.664088 6.875782 48 H 7.047570 7.537426 8.590374 6.974426 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385299 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309825 6.823134 4.539403 4.998126 22 C 6.662065 7.301170 1.373723 8.014509 8.566756 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806374 1.470258 9.272538 9.174832 25 C 4.909010 4.344960 7.247168 5.582472 5.079245 26 C 9.131679 9.162801 2.511226 10.497568 10.528372 27 C 8.125569 7.591348 2.482171 9.426566 8.962046 28 C 10.328413 10.158294 3.780536 11.686693 11.536703 29 C 9.446767 8.760179 3.762194 10.730752 10.120529 30 C 10.475693 9.983811 4.273635 11.798665 11.357599 31 C 11.821381 11.201799 5.702372 13.129898 12.565842 32 H 2.737749 3.855374 4.307987 3.968567 4.822490 33 H 4.139715 4.492841 3.626012 5.471877 5.749543 34 H 2.893115 4.123380 4.791466 4.169901 5.118119 35 H 4.555169 3.846196 4.095798 5.573917 4.995641 36 H 3.355003 3.006757 5.346973 4.136718 3.847506 37 H 4.532975 4.634490 4.297237 5.494611 5.578276 38 H 4.023925 2.903510 4.935345 5.079331 4.224092 39 H 3.352392 1.084110 6.618392 3.867643 2.148590 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709089 4.802753 7.097813 4.399693 5.370546 43 H 7.580684 8.340837 2.220199 8.922207 9.592993 44 H 5.795692 4.895660 7.950368 6.365753 5.536673 45 H 9.252860 9.552694 2.745430 10.621699 10.892865 46 H 7.366156 6.634765 2.669534 8.621621 7.993168 47 H 11.257993 11.186926 4.656070 12.625308 12.564319 48 H 9.788205 8.844350 4.629661 11.017190 10.171112 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076295 8.854080 0.000000 24 C 7.812892 2.538933 9.809069 0.000000 25 C 2.090476 7.665121 5.632905 7.936436 0.000000 26 C 8.854144 3.027681 11.109460 1.403571 9.051378 27 C 7.977861 3.776789 9.771464 1.403093 7.746529 28 C 9.890386 4.411200 12.214859 2.425722 9.873894 29 C 9.111264 4.959017 11.006273 2.426446 8.687963 30 C 10.011930 5.219547 12.173841 2.803580 9.712878 31 C 11.236796 6.624656 13.444646 4.232337 10.787642 32 H 4.950062 4.212255 4.841751 5.688401 6.038216 33 H 3.199773 3.826420 6.132547 4.651826 3.870961 34 H 2.647395 4.612495 5.109531 6.054379 4.137541 35 H 6.407854 4.868180 5.731302 4.899213 6.525041 36 H 6.153343 5.780611 4.319322 6.397743 6.581118 37 H 7.009288 4.632288 5.934587 5.357817 7.592441 38 H 3.677857 5.671859 5.127315 5.626448 3.140401 39 H 4.690080 7.285655 3.373301 7.430874 4.281887 40 H 5.052406 8.513981 2.162603 9.986602 6.332225 41 H 5.781129 9.439607 2.145292 9.847985 5.544022 42 H 1.081150 6.945819 5.172681 8.202878 3.150063 43 H 7.615153 1.080629 9.825362 2.948838 8.472404 44 H 3.136140 8.483330 6.223771 8.498367 1.081456 45 H 9.005996 2.731114 11.351992 2.165336 9.430482 46 H 7.377092 4.041455 8.868285 2.147004 7.039431 47 H 10.741309 5.070965 13.204122 3.408789 10.785303 48 H 9.438630 5.900823 11.160643 3.409767 8.788944 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077181 7.520991 8.393964 33 H 5.726921 4.968732 6.830293 6.206155 7.042074 34 H 7.078007 6.518569 8.298429 7.825337 8.634181 35 H 6.239145 4.685568 7.179502 5.872989 7.027573 36 H 7.693914 6.363927 8.753232 7.604949 8.719595 37 H 6.520957 5.546280 7.618155 6.798632 7.744325 38 H 6.947255 5.287079 7.803149 6.362806 7.553240 39 H 8.816966 7.036611 9.704629 8.113025 9.396320 40 H 11.152714 10.249097 12.390745 11.580710 12.592611 41 H 11.227075 9.504564 12.162632 10.585346 11.875640 42 H 9.175494 8.528784 10.292025 9.718026 10.544313 43 H 2.920389 4.323113 4.256626 5.323686 5.300928 44 H 9.611937 8.158304 10.322196 8.977825 10.035273 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359701 3.254422 0.000000 34 H 9.995472 2.607710 1.779207 0.000000 35 H 8.269381 3.059453 4.260701 4.746757 0.000000 36 H 9.998990 2.497796 4.715414 4.528806 1.776171 37 H 9.053548 2.474964 4.853547 4.877972 1.774253 38 H 8.720695 4.034410 2.598005 3.460426 3.488483 39 H 10.545586 4.314894 4.529923 4.582022 3.542636 40 H 13.950585 4.493968 6.149611 4.651046 6.443971 41 H 13.021038 5.801969 6.602777 6.117937 5.556875 42 H 11.815305 4.914417 3.582832 2.547754 6.843739 43 H 6.635424 5.144819 4.667965 5.394808 5.924296 44 H 11.012719 6.969253 4.765679 5.189723 7.119829 45 H 4.581345 6.841908 5.914022 7.086214 6.709210 46 H 4.597525 5.574538 4.499241 6.023856 3.819687 47 H 2.675549 8.954857 7.709785 9.131241 8.201735 48 H 2.676028 8.049929 6.707711 8.356706 6.084927 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163705 4.706425 2.416179 0.000000 40 H 4.939759 6.139090 6.057676 4.950980 0.000000 41 H 4.517945 6.285417 4.772614 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358834 4.694184 43 H 6.815406 5.592002 6.667464 8.346796 9.353486 44 H 7.264906 8.338173 3.664634 4.667074 7.150653 45 H 8.008635 6.741292 7.464041 9.318915 11.187816 46 H 5.527988 4.924994 4.392395 6.023743 9.496634 47 H 9.741275 8.536216 8.827653 10.760015 13.291291 48 H 7.847368 7.205711 6.459258 8.091239 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610277 0.000000 44 H 5.812578 4.167134 9.292803 0.000000 45 H 11.663415 9.204579 2.256697 10.073664 0.000000 46 H 8.488630 7.991741 4.794798 7.426534 4.297770 47 H 13.212229 11.095357 4.704872 11.240369 2.452714 48 H 10.531459 10.134400 6.345757 8.960398 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799996552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3534. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3452 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3534. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2314 1075. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000601 -0.000003082 -0.000002091 2 9 0.000000398 -0.000002201 -0.000000530 3 9 -0.000000317 0.000001468 0.000000246 4 8 -0.000000247 0.000001416 0.000000557 5 7 -0.000000090 -0.000000907 0.000003126 6 7 0.000000210 -0.000000194 -0.000001519 7 7 -0.000000099 0.000000353 0.000003718 8 7 -0.000000029 -0.000001021 0.000005489 9 7 -0.000000367 0.000002226 -0.000000585 10 6 -0.000000103 0.000000115 0.000000269 11 6 0.000000008 -0.000000354 -0.000001600 12 6 0.000000189 -0.000001262 0.000001354 13 6 -0.000000188 0.000000425 0.000000128 14 6 -0.000000116 0.000001046 -0.000002797 15 6 0.000000233 -0.000001091 -0.000001554 16 6 0.000000114 -0.000000684 -0.000000176 17 6 -0.000000259 0.000001973 0.000000676 18 6 0.000000111 -0.000001293 -0.000001624 19 6 0.000000195 -0.000000387 -0.000000031 20 6 -0.000000463 0.000002359 0.000000535 21 6 0.000000332 -0.000001850 0.000003941 22 6 0.000000557 -0.000002766 -0.000001933 23 6 -0.000000198 0.000001163 0.000000245 24 6 0.000000180 -0.000000501 -0.000001344 25 6 -0.000000124 0.000000343 0.000005066 26 6 0.000000349 -0.000001384 -0.000001643 27 6 -0.000000209 0.000001119 -0.000001011 28 6 0.000000125 -0.000000719 -0.000001395 29 6 -0.000000269 0.000001814 -0.000000710 30 6 -0.000000100 0.000000938 -0.000001014 31 6 -0.000000327 0.000001600 -0.000000717 32 1 0.000000303 -0.000001296 -0.000001978 33 1 0.000000221 -0.000001429 0.000001426 34 1 0.000000427 -0.000002391 0.000000956 35 1 -0.000000294 0.000002002 -0.000002380 36 1 -0.000000184 0.000001566 -0.000002703 37 1 -0.000000035 0.000000697 -0.000003960 38 1 -0.000000291 0.000001561 0.000001808 39 1 -0.000000528 0.000002903 0.000000786 40 1 0.000000226 -0.000001330 -0.000000393 41 1 -0.000000672 0.000003554 0.000000804 42 1 0.000000438 -0.000002822 0.000003516 43 1 0.000000706 -0.000003757 -0.000002196 44 1 -0.000000367 0.000001258 0.000006045 45 1 0.000000509 -0.000002620 -0.000002083 46 1 -0.000000294 0.000001779 -0.000000709 47 1 0.000000285 -0.000001385 -0.000001671 48 1 -0.000000545 0.000003050 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000029 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 28 DE= 3.68D-11 DEPred=-2.11D-12 R=-1.75D+01 Trust test=-1.75D+01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00235 0.00278 0.00347 0.00516 Eigenvalues --- 0.00638 0.00978 0.01343 0.01425 0.01488 Eigenvalues --- 0.01793 0.01865 0.01938 0.02049 0.02062 Eigenvalues --- 0.02124 0.02131 0.02157 0.02162 0.02171 Eigenvalues --- 0.02172 0.02187 0.02203 0.02207 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02287 0.02456 Eigenvalues --- 0.02505 0.02599 0.02903 0.03881 0.04782 Eigenvalues --- 0.04818 0.04902 0.05506 0.05596 0.05686 Eigenvalues --- 0.05723 0.05888 0.06211 0.06507 0.06861 Eigenvalues --- 0.07270 0.08109 0.08706 0.09332 0.12505 Eigenvalues --- 0.14677 0.15425 0.15627 0.15966 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16008 Eigenvalues --- 0.16016 0.16088 0.16154 0.16888 0.17240 Eigenvalues --- 0.18093 0.18688 0.19976 0.21971 0.22002 Eigenvalues --- 0.22685 0.22716 0.23327 0.23744 0.24132 Eigenvalues --- 0.24255 0.24532 0.24770 0.24925 0.25005 Eigenvalues --- 0.25060 0.25598 0.25881 0.26449 0.26797 Eigenvalues --- 0.27228 0.28284 0.29165 0.29636 0.30771 Eigenvalues --- 0.31958 0.32728 0.33878 0.34445 0.34484 Eigenvalues --- 0.34507 0.34593 0.34816 0.35020 0.35322 Eigenvalues --- 0.35399 0.35413 0.35425 0.35485 0.35530 Eigenvalues --- 0.35549 0.35612 0.35761 0.36009 0.36075 Eigenvalues --- 0.36586 0.41308 0.41641 0.42334 0.42376 Eigenvalues --- 0.42874 0.43878 0.44918 0.45334 0.46300 Eigenvalues --- 0.46628 0.47134 0.47351 0.47486 0.47675 Eigenvalues --- 0.48059 0.48619 0.49458 0.50351 0.51877 Eigenvalues --- 0.53090 0.54150 0.55700 0.56458 0.61717 Eigenvalues --- 0.63878 0.66441 1.26075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.43983632D-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: 0.55204 0.44796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 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-0.00000 -0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.011967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716891 2.570078 2 9 0 -3.569140 -1.124034 1.740380 3 9 0 -7.011479 -1.113603 -1.428631 4 8 0 -0.871651 0.275427 -1.264326 5 7 0 -2.122058 2.042588 0.714914 6 7 0 1.547884 -1.021103 0.236553 7 7 0 -1.813696 2.737679 -0.402176 8 7 0 -3.474230 3.765185 0.724582 9 7 0 8.648123 0.957626 -1.666366 10 6 0 -1.559276 -0.214791 -0.140723 11 6 0 -0.888226 -1.566562 0.262681 12 6 0 -1.431721 0.804094 1.016670 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806527 -2.523770 -0.929611 15 6 0 0.476513 -1.386722 0.873050 16 6 0 -3.968856 -0.899533 0.467978 17 6 0 -3.518357 -0.256811 -1.770155 18 6 0 2.650205 -0.972071 1.061019 19 6 0 -5.304777 -1.125905 0.179663 20 6 0 -4.850682 -0.470468 -2.111010 21 6 0 -3.113212 2.666955 1.370236 22 6 0 2.403006 -1.318249 2.367224 23 6 0 -5.723126 -0.901918 -1.123817 24 6 0 3.945436 -0.566072 0.496043 25 6 0 -2.654850 3.758618 -0.352629 26 6 0 5.122848 -0.581261 1.259903 27 6 0 4.015301 -0.150100 -0.842148 28 6 0 6.332348 -0.190460 0.709802 29 6 0 5.219913 0.242432 -1.403871 30 6 0 6.388322 0.225284 -0.629180 31 6 0 7.633869 0.628852 -1.201102 32 1 0 -1.530543 -2.010856 1.029099 33 1 0 -0.372748 1.027411 1.169495 34 1 0 -1.852041 0.410583 1.942019 35 1 0 -0.151253 -2.114475 -1.699834 36 1 0 -1.797567 -2.688157 -1.360242 37 1 0 -0.407136 -3.489002 -0.607510 38 1 0 -1.065084 1.231396 -1.326239 39 1 0 -2.813445 0.072250 -2.525213 40 1 0 -5.990430 -1.464562 0.947132 41 1 0 -5.210742 -0.308489 -3.120710 42 1 0 -3.527629 2.296592 2.297585 43 1 0 3.086167 -1.357599 3.203586 44 1 0 -2.668024 4.520414 -1.120119 45 1 0 5.101850 -0.905951 2.294895 46 1 0 3.106815 -0.138581 -1.433618 47 1 0 7.236282 -0.207039 1.309232 48 1 0 5.262408 0.563566 -2.439262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081776 3.629480 6.201837 2.933218 0.000000 6 N 2.562413 5.334419 8.720327 3.128543 4.804530 7 N 5.937204 4.752363 6.550033 2.773703 1.351343 8 N 7.162663 4.994529 6.399300 4.786186 2.189932 9 N 9.353058 12.853044 15.797773 9.552650 11.083520 10 C 3.864949 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368668 2.392687 3.840940 12 C 3.678133 2.968163 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089027 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482488 17 C 6.260107 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258184 9.978303 4.400790 5.655302 19 C 6.536401 2.334154 2.345122 4.868412 4.522780 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965123 3.836206 6.109236 4.205344 1.342262 22 C 1.712383 6.008093 10.152976 5.143086 5.873802 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637313 11.138140 5.197245 6.608138 25 C 7.079329 5.390445 6.623936 4.017910 2.090042 26 C 4.703976 8.722163 12.439996 6.560463 7.724653 27 C 4.975926 8.071044 11.084322 4.923577 6.700709 28 C 6.078850 9.998656 13.545583 7.484106 8.744341 29 C 6.293703 9.434034 12.306356 6.093252 7.850755 30 C 6.767359 10.324075 13.490234 7.287876 8.805438 31 C 8.192128 11.714620 14.750394 8.513094 10.042304 32 H 2.768075 2.334149 6.073397 3.304698 4.108407 33 H 3.279261 3.895067 7.443585 2.595741 2.072996 34 H 3.419298 2.311739 6.348561 3.355604 2.059644 35 H 4.382078 4.949545 6.938155 2.533826 5.195792 36 H 4.783433 3.898565 5.446905 3.106340 5.176052 37 H 3.817927 4.593901 7.066407 3.849430 5.940391 38 H 5.212339 4.606789 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854695 40 H 6.937722 2.570573 2.609591 5.841233 5.226694 41 H 8.360620 5.195206 2.598845 4.755505 5.457064 42 H 5.872055 3.465960 6.136068 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188161 6.699281 44 H 8.012797 6.391734 7.120599 4.611688 3.131302 45 H 4.435236 8.691439 12.674404 7.053114 7.960845 46 H 4.906616 7.457463 10.165164 4.003530 6.059274 47 H 6.777927 10.852829 14.536727 8.520244 9.643264 48 H 7.117243 9.915324 12.429102 6.252214 8.164966 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954736 2.254490 0.000000 9 N 7.612480 10.687207 12.670850 0.000000 10 C 3.232169 2.974923 4.500668 10.387162 0.000000 11 C 2.496566 4.452529 5.943761 10.051602 1.562155 12 C 3.580220 2.428534 3.609047 10.431946 1.547241 13 C 4.673629 3.425572 4.414789 11.831372 1.535104 14 C 3.026748 5.382882 7.028795 10.102144 2.553499 15 C 1.298708 4.886915 6.494040 8.872418 2.558436 16 C 5.522931 4.316387 4.697883 12.930299 2.577881 17 C 5.502528 3.707318 4.733087 12.227381 2.548493 18 C 1.377410 5.985782 7.750063 6.865667 4.442677 19 C 6.853698 5.239605 5.250771 14.227871 3.868017 20 C 6.837829 4.736624 5.279769 13.581417 3.844575 21 C 6.050853 2.198907 1.324127 12.266693 3.605853 22 C 2.315013 6.473074 7.942385 7.775020 4.817374 23 C 7.398135 5.389905 5.500542 14.501208 4.333159 24 C 2.454107 6.699937 8.594385 5.395640 5.552542 25 C 6.391857 1.323749 1.353444 11.718730 4.127126 26 C 3.744472 7.867243 9.648208 4.833092 6.837165 27 C 2.830263 6.519973 8.595183 4.834193 5.618904 28 C 4.879039 8.727458 10.574323 3.510996 7.937361 29 C 4.215603 7.530027 9.619159 3.511841 6.911006 30 C 5.072752 8.581186 10.565675 2.592061 7.974745 31 C 6.467488 9.712976 11.701910 1.163303 9.292472 32 H 3.329333 4.967625 6.101909 10.939957 2.143632 33 H 2.958990 2.733404 4.160834 9.456378 2.160460 34 H 4.064214 3.303346 3.920077 11.116346 2.194224 35 H 2.798594 5.290654 7.175679 9.320297 2.832340 36 H 4.064587 5.509795 6.985937 11.067875 2.767950 37 H 3.259612 6.386871 7.987788 10.143539 3.502252 38 H 3.787304 1.919166 4.053386 9.723014 1.934201 39 H 5.276738 3.551238 4.963423 11.527751 2.709451 40 H 7.584705 6.076559 5.807844 15.066007 4.730801 41 H 7.580110 5.311260 5.864858 13.992365 4.714054 42 H 6.404356 3.228132 2.152663 12.874574 4.015820 43 H 3.358992 7.333585 8.684883 7.746744 5.836998 44 H 7.093860 2.103204 2.150176 11.876322 4.960919 45 H 4.108613 8.268917 9.891134 5.633876 7.126046 46 H 2.449200 5.792078 7.950306 5.653489 4.842498 47 H 5.845614 9.669662 11.438332 3.493412 8.914273 48 H 4.844466 7.677742 9.827976 3.495098 7.240476 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490295 17 C 3.572878 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451836 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839294 5.828561 20 C 4.747303 4.805849 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586226 6.197326 4.756417 2.438979 23 C 5.073498 5.090021 2.798169 5.180837 6.531312 24 C 4.941633 5.573350 7.050610 5.333500 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703786 8.343267 6.612473 4.731475 27 C 5.222221 5.834016 7.068979 5.375127 4.122398 28 C 7.364120 7.833523 9.448041 7.687363 5.979005 29 C 6.584772 7.100614 8.339035 6.647915 5.508027 30 C 7.546806 8.012298 9.451805 7.708009 6.309100 31 C 8.921245 9.334567 10.751225 9.014045 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129723 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240209 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409613 2.734850 3.784896 3.750725 39 H 3.763579 3.871652 2.130677 3.648697 4.949810 40 H 5.148918 5.092490 3.427728 5.613995 6.467835 41 H 5.631539 5.712858 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940820 6.407424 5.623989 43 H 4.948574 5.465056 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036725 7.288484 6.982485 45 H 6.359820 6.873548 8.608879 6.922694 4.862769 46 H 4.569126 5.243172 6.226835 4.610574 3.714440 47 H 8.303686 8.731681 10.430343 8.664089 6.875782 48 H 7.047571 7.537419 8.590374 6.974429 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385299 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309827 6.823130 4.539405 4.998129 22 C 6.662063 7.301170 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806376 1.470258 9.272537 9.174833 25 C 4.909010 4.344962 7.247166 5.582473 5.079246 26 C 9.131678 9.162802 2.511226 10.497567 10.528373 27 C 8.125568 7.591349 2.482171 9.426566 8.962048 28 C 10.328411 10.158296 3.780536 11.686692 11.536704 29 C 9.446766 8.760181 3.762194 10.730751 10.120532 30 C 10.475691 9.983813 4.273635 11.798665 11.357601 31 C 11.821379 11.201801 5.702372 13.129898 12.565844 32 H 2.737748 3.855372 4.307986 3.968566 4.822489 33 H 4.139714 4.492842 3.626009 5.471877 5.749543 34 H 2.893114 4.123380 4.791462 4.169901 5.118119 35 H 4.555171 3.846199 4.095798 5.573920 4.995644 36 H 3.355005 3.006757 5.346974 4.136721 3.847507 37 H 4.532976 4.634489 4.297239 5.494611 5.578276 38 H 4.023925 2.903510 4.935346 5.079331 4.224093 39 H 3.352392 1.084110 6.618394 3.867643 2.148590 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084147 42 H 3.709092 4.802756 7.097808 4.399696 5.370549 43 H 7.580682 8.340837 2.220199 8.922204 9.592993 44 H 5.795692 4.895661 7.950366 6.365753 5.536674 45 H 9.252858 9.552695 2.745430 10.621698 10.892866 46 H 7.366155 6.634767 2.669534 8.621621 7.993170 47 H 11.257992 11.186928 4.656070 12.625307 12.564320 48 H 9.788205 8.844352 4.629661 11.017190 10.171114 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076298 8.854079 0.000000 24 C 7.812886 2.538933 9.809069 0.000000 25 C 2.090476 7.665121 5.632907 7.936432 0.000000 26 C 8.854139 3.027681 11.109460 1.403571 9.051375 27 C 7.977853 3.776789 9.771465 1.403093 7.746523 28 C 9.890379 4.411200 12.214859 2.425722 9.873890 29 C 9.111255 4.959017 11.006274 2.426447 8.687955 30 C 10.011922 5.219547 12.173842 2.803580 9.712872 31 C 11.236787 6.624656 13.444647 4.232337 10.787635 32 H 4.950064 4.212255 4.841750 5.688401 6.038217 33 H 3.199772 3.826419 6.132547 4.651821 3.870961 34 H 2.647395 4.612492 5.109531 6.054374 4.137541 35 H 6.407855 4.868180 5.731305 4.899213 6.525042 36 H 6.153345 5.780611 4.319324 6.397744 6.581118 37 H 7.009289 4.632289 5.934587 5.357820 7.592441 38 H 3.677858 5.671860 5.127315 5.626447 3.140401 39 H 4.690082 7.285656 3.373301 7.430876 4.281889 40 H 5.052408 8.513978 2.162603 9.986601 6.332225 41 H 5.781132 9.439607 2.145292 9.847987 5.544024 42 H 1.081150 6.945815 5.172684 8.202871 3.150063 43 H 7.615150 1.080629 9.825360 2.948838 8.472403 44 H 3.136140 8.483330 6.223772 8.498363 1.081456 45 H 9.005992 2.731113 11.351992 2.165336 9.430481 46 H 7.377084 4.041455 8.868287 2.147004 7.039423 47 H 10.741303 5.070965 13.204122 3.408789 10.785300 48 H 9.438620 5.900823 11.160645 3.409767 8.788934 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077181 7.520992 8.393964 33 H 5.726917 4.968724 6.830289 6.206148 7.042067 34 H 7.078003 6.518563 8.298424 7.825331 8.634175 35 H 6.239145 4.685570 7.179503 5.872992 7.027575 36 H 7.693914 6.363929 8.753233 7.604951 8.719596 37 H 6.520959 5.546284 7.618158 6.798638 7.744329 38 H 6.947255 5.287077 7.803149 6.362803 7.553238 39 H 8.816968 7.036613 9.704631 8.113028 9.396322 40 H 11.152712 10.249097 12.390743 11.580709 12.592610 41 H 11.227077 9.504567 12.162634 10.585349 11.875644 42 H 9.175488 8.528776 10.292018 9.718016 10.544304 43 H 2.920389 4.323113 4.256625 5.323686 5.300928 44 H 9.611935 8.158297 10.322192 8.977818 10.035267 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359695 3.254423 0.000000 34 H 9.995466 2.607710 1.779207 0.000000 35 H 8.269383 3.059453 4.260699 4.746756 0.000000 36 H 9.998992 2.497796 4.715413 4.528806 1.776171 37 H 9.053553 2.474964 4.853546 4.877972 1.774253 38 H 8.720693 4.034410 2.598005 3.460426 3.488483 39 H 10.545589 4.314893 4.529923 4.582022 3.542638 40 H 13.950584 4.493967 6.149611 4.651046 6.443974 41 H 13.021041 5.801967 6.602778 6.117938 5.556879 42 H 11.815295 4.914419 3.582831 2.547754 6.843740 43 H 6.635423 5.144818 4.667965 5.394805 5.924296 44 H 11.012712 6.969253 4.765679 5.189723 7.119829 45 H 4.581345 6.841907 5.914020 7.086211 6.709209 46 H 4.597525 5.574538 4.499233 6.023849 3.819690 47 H 2.675549 8.954856 7.709781 9.131237 8.201735 48 H 2.676028 8.049930 6.707702 8.356699 6.084931 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163702 4.706424 2.416180 0.000000 40 H 4.939763 6.139091 6.057676 4.950980 0.000000 41 H 4.517945 6.285417 4.772615 2.499322 4.300204 42 H 6.420322 7.186803 4.508977 5.358837 4.694187 43 H 6.815407 5.592002 6.667465 8.346797 9.353482 44 H 7.264905 8.338173 3.664635 4.667076 7.150653 45 H 8.008635 6.741293 7.464042 9.318917 11.187814 46 H 5.527990 4.925000 4.392391 6.023745 9.496633 47 H 9.741276 8.536218 8.827654 10.760018 13.291289 48 H 7.847371 7.205717 6.459255 8.091241 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243175 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812579 4.167134 9.292803 0.000000 45 H 11.663416 9.204574 2.256697 10.073664 0.000000 46 H 8.488633 7.991732 4.794798 7.426526 4.297770 47 H 13.212232 11.095349 4.704871 11.240366 2.452714 48 H 10.531464 10.134390 6.345757 8.960388 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800843304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3370 1635. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000648 -0.000003064 -0.000002046 2 9 0.000000358 -0.000002204 -0.000000561 3 9 -0.000000366 0.000001455 0.000000211 4 8 -0.000000265 0.000001481 0.000000596 5 7 -0.000000060 -0.000000818 0.000003036 6 7 0.000000253 -0.000000250 -0.000001529 7 7 -0.000000138 0.000000342 0.000003957 8 7 -0.000000160 -0.000000942 0.000005461 9 7 -0.000000313 0.000002208 -0.000000620 10 6 -0.000000179 0.000000124 0.000000253 11 6 -0.000000020 -0.000000374 -0.000001640 12 6 0.000000149 -0.000001179 0.000001350 13 6 -0.000000223 0.000000398 0.000000155 14 6 -0.000000128 0.000001038 -0.000002772 15 6 0.000000201 -0.000001056 -0.000001577 16 6 0.000000220 -0.000000659 -0.000000230 17 6 -0.000000187 0.000001994 0.000000770 18 6 0.000000118 -0.000001258 -0.000001551 19 6 0.000000207 -0.000000408 -0.000000008 20 6 -0.000000426 0.000002382 0.000000480 21 6 0.000000454 -0.000002045 0.000003890 22 6 0.000000539 -0.000002763 -0.000001985 23 6 -0.000000195 0.000001137 0.000000297 24 6 0.000000160 -0.000000505 -0.000001339 25 6 -0.000000027 0.000000328 0.000004959 26 6 0.000000378 -0.000001345 -0.000001656 27 6 -0.000000175 0.000001112 -0.000001008 28 6 0.000000140 -0.000000647 -0.000001576 29 6 -0.000000127 0.000001792 -0.000000649 30 6 -0.000000017 0.000000936 -0.000001012 31 6 -0.000000587 0.000001542 -0.000000600 32 1 0.000000315 -0.000001306 -0.000001970 33 1 0.000000222 -0.000001445 0.000001424 34 1 0.000000434 -0.000002396 0.000000955 35 1 -0.000000290 0.000002008 -0.000002387 36 1 -0.000000182 0.000001557 -0.000002707 37 1 -0.000000021 0.000000685 -0.000003966 38 1 -0.000000291 0.000001520 0.000001796 39 1 -0.000000552 0.000002921 0.000000778 40 1 0.000000219 -0.000001340 -0.000000399 41 1 -0.000000674 0.000003558 0.000000806 42 1 0.000000404 -0.000002830 0.000003537 43 1 0.000000692 -0.000003761 -0.000002206 44 1 -0.000000382 0.000001278 0.000006061 45 1 0.000000498 -0.000002603 -0.000002062 46 1 -0.000000313 0.000001763 -0.000000715 47 1 0.000000246 -0.000001377 -0.000001675 48 1 -0.000000555 0.000003014 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000060 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 29 DE= 1.68D-11 DEPred=-1.01D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 9.19D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00155 0.00242 0.00353 0.00521 Eigenvalues --- 0.00625 0.00979 0.01331 0.01425 0.01488 Eigenvalues --- 0.01793 0.01886 0.01924 0.02050 0.02062 Eigenvalues --- 0.02125 0.02131 0.02158 0.02159 0.02172 Eigenvalues --- 0.02176 0.02187 0.02203 0.02208 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02288 0.02457 Eigenvalues --- 0.02506 0.02622 0.02910 0.03883 0.04817 Eigenvalues --- 0.04880 0.04932 0.05506 0.05601 0.05687 Eigenvalues --- 0.05738 0.05898 0.06227 0.06529 0.06871 Eigenvalues --- 0.07281 0.08157 0.08706 0.09343 0.12484 Eigenvalues --- 0.14713 0.15502 0.15716 0.15966 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16015 0.16091 0.16149 0.16959 0.17268 Eigenvalues --- 0.18092 0.18746 0.20083 0.21979 0.22105 Eigenvalues --- 0.22711 0.22805 0.23360 0.23795 0.24135 Eigenvalues --- 0.24280 0.24600 0.24747 0.24919 0.25008 Eigenvalues --- 0.25066 0.25582 0.25866 0.26536 0.26782 Eigenvalues --- 0.27247 0.28376 0.29198 0.29677 0.30927 Eigenvalues --- 0.31993 0.32824 0.33812 0.34447 0.34488 Eigenvalues --- 0.34514 0.34587 0.34809 0.35039 0.35345 Eigenvalues --- 0.35399 0.35414 0.35446 0.35482 0.35530 Eigenvalues --- 0.35551 0.35613 0.35788 0.36014 0.36139 Eigenvalues --- 0.36515 0.41386 0.41733 0.42334 0.42507 Eigenvalues --- 0.42906 0.44022 0.45023 0.45353 0.46292 Eigenvalues --- 0.46627 0.47229 0.47360 0.47468 0.47624 Eigenvalues --- 0.48063 0.48626 0.49486 0.50388 0.51915 Eigenvalues --- 0.53153 0.54150 0.55751 0.56466 0.61688 Eigenvalues --- 0.63901 0.66466 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.71804822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23284 0.76716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90495 0.00000 -0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 -0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 -0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 -0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 -0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 -0.00000 0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 -0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 -0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 -0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 -0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 -0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 -0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 -0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 -0.00000 0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 0.00000 0.00671 D2 3.12037 0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 0.00000 -0.00000 0.00000 0.00000 -2.80169 D6 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0.00000 0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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=-8.329915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716874 2.570083 2 9 0 -3.569143 -1.124040 1.740376 3 9 0 -7.011474 -1.113612 -1.428644 4 8 0 -0.871650 0.275436 -1.264319 5 7 0 -2.122067 2.042590 0.714922 6 7 0 1.547887 -1.021099 0.236554 7 7 0 -1.813703 2.737684 -0.402166 8 7 0 -3.474248 3.765180 0.724585 9 7 0 8.648129 0.957600 -1.666378 10 6 0 -1.559276 -0.214787 -0.140719 11 6 0 -0.888224 -1.566556 0.262684 12 6 0 -1.431728 0.804097 1.016677 13 6 0 -3.037258 -0.461101 -0.474548 14 6 0 -0.806523 -2.523763 -0.929609 15 6 0 0.476515 -1.386714 0.873053 16 6 0 -3.968857 -0.899537 0.467974 17 6 0 -3.518353 -0.256808 -1.770156 18 6 0 2.650207 -0.972064 1.061021 19 6 0 -5.304775 -1.125912 0.179655 20 6 0 -4.850677 -0.470467 -2.111015 21 6 0 -3.113229 2.666949 1.370239 22 6 0 2.403007 -1.318234 2.367227 23 6 0 -5.723122 -0.901923 -1.123826 24 6 0 3.945439 -0.566071 0.496042 25 6 0 -2.654862 3.758619 -0.352621 26 6 0 5.122852 -0.581262 1.259901 27 6 0 4.015305 -0.150104 -0.842151 28 6 0 6.332353 -0.190467 0.709797 29 6 0 5.219918 0.242421 -1.403876 30 6 0 6.388327 0.225271 -0.629186 31 6 0 7.633875 0.628832 -1.201111 32 1 0 -1.530540 -2.010852 1.029102 33 1 0 -0.372756 1.027417 1.169505 34 1 0 -1.852049 0.410583 1.942024 35 1 0 -0.151251 -2.114465 -1.699832 36 1 0 -1.797563 -2.688153 -1.360239 37 1 0 -0.407129 -3.488994 -0.607508 38 1 0 -1.065084 1.231405 -1.326230 39 1 0 -2.813440 0.072258 -2.525211 40 1 0 -5.990429 -1.464573 0.947121 41 1 0 -5.210734 -0.308487 -3.120716 42 1 0 -3.527649 2.296582 2.297585 43 1 0 3.086169 -1.357581 3.203589 44 1 0 -2.668036 4.520418 -1.120108 45 1 0 5.101853 -0.905948 2.294894 46 1 0 3.106818 -0.138585 -1.433620 47 1 0 7.236287 -0.207047 1.309227 48 1 0 5.262413 0.563551 -2.439269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081769 3.629480 6.201836 2.933218 0.000000 6 N 2.562414 5.334423 8.720326 3.128543 4.804538 7 N 5.937196 4.752364 6.550035 2.773704 1.351343 8 N 7.162657 4.994527 6.399294 4.786185 2.189932 9 N 9.353058 12.853052 15.797772 9.552654 11.083543 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840940 12 C 3.678127 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914320 4.089024 6.382709 2.819892 5.028590 15 C 1.750357 4.145913 7.838518 3.024674 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482488 17 C 6.260106 3.616422 3.612843 2.746669 3.662302 18 C 2.538211 6.258189 9.978303 4.400788 5.655309 19 C 6.536404 2.334154 2.345122 4.868412 4.522780 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965118 3.836203 6.109230 4.205342 1.342262 22 C 1.712383 6.008097 10.152978 5.143082 5.873802 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637319 11.138140 5.197245 6.608151 25 C 7.079322 5.390445 6.623935 4.017909 2.090041 26 C 4.703976 8.722170 12.439997 6.560463 7.724665 27 C 4.975926 8.071050 11.084321 4.923580 6.700725 28 C 6.078850 9.998663 13.545583 7.484107 8.744357 29 C 6.293703 9.434041 12.306355 6.093256 7.850774 30 C 6.767359 10.324082 13.490233 7.287879 8.805458 31 C 8.192128 11.714628 14.750393 8.513098 10.042325 32 H 2.768076 2.334149 6.073400 3.304698 4.108406 33 H 3.279253 3.895067 7.443585 2.595741 2.072996 34 H 3.419294 2.311740 6.348562 3.355604 2.059644 35 H 4.382081 4.949542 6.938149 2.533827 5.195792 36 H 4.783436 3.898559 5.446901 3.106344 5.176052 37 H 3.817932 4.593899 7.066405 3.849430 5.940391 38 H 5.212331 4.606789 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324152 3.854694 40 H 6.937725 2.570573 2.609591 5.841233 5.226694 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872052 3.465956 6.136060 4.881241 2.131899 43 H 2.446991 6.818263 11.112132 6.188156 6.699280 44 H 8.012789 6.391734 7.120599 4.611688 3.131302 45 H 4.435236 8.691446 12.674405 7.053113 7.960855 46 H 4.906616 7.457468 10.165162 4.003534 6.059290 47 H 6.777927 10.852837 14.536728 8.520245 9.643280 48 H 7.117243 9.915330 12.429100 6.252219 8.164987 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687229 12.670882 0.000000 10 C 3.232172 2.974924 4.500667 10.387168 0.000000 11 C 2.496566 4.452530 5.943760 10.051601 1.562155 12 C 3.580228 2.428534 3.609046 10.431964 1.547241 13 C 4.673630 3.425573 4.414785 11.831376 1.535104 14 C 3.026744 5.382884 7.028792 10.102137 2.553499 15 C 1.298708 4.886915 6.494042 8.872418 2.558436 16 C 5.522933 4.316388 4.697879 12.930304 2.577880 17 C 5.502528 3.707319 4.733082 12.227381 2.548492 18 C 1.377410 5.985786 7.750072 6.865667 4.442679 19 C 6.853700 5.239607 5.250767 14.227874 3.868017 20 C 6.837828 4.736625 5.279763 13.581415 3.844575 21 C 6.050863 2.198907 1.324127 12.266722 3.605851 22 C 2.315013 6.473071 7.942386 7.775020 4.817373 23 C 7.398135 5.389906 5.500536 14.501209 4.333159 24 C 2.454107 6.699947 8.594401 5.395639 5.552545 25 C 6.391864 1.323749 1.353444 11.718758 4.127125 26 C 3.744472 7.867252 9.648225 4.833092 6.837169 27 C 2.830263 6.519987 8.595203 4.834193 5.618909 28 C 4.879039 8.727471 10.574345 3.510995 7.937366 29 C 4.215603 7.530045 9.619184 3.511840 6.911011 30 C 5.072751 8.581203 10.565701 2.592061 7.974751 31 C 6.467488 9.712996 11.701939 1.163303 9.292478 32 H 3.329333 4.967625 6.101907 10.939956 2.143632 33 H 2.959001 2.733402 4.160835 9.456399 2.160460 34 H 4.064222 3.303346 3.920077 11.116364 2.194225 35 H 2.798591 5.290656 7.175677 9.320290 2.832340 36 H 4.064585 5.509798 6.985933 11.067869 2.767950 37 H 3.259606 6.386872 7.987786 10.143525 3.502252 38 H 3.787306 1.919167 4.053385 9.723023 1.934201 39 H 5.276737 3.551239 4.963418 11.527749 2.709451 40 H 7.584707 6.076561 5.807840 15.066011 4.730801 41 H 7.580108 5.311261 5.864852 13.992362 4.714054 42 H 6.404367 3.228132 2.152663 12.874605 4.015817 43 H 3.358992 7.333580 8.684883 7.746744 5.836997 44 H 7.093867 2.103204 2.150176 11.876350 4.960918 45 H 4.108613 8.268924 9.891148 5.633876 7.126048 46 H 2.449200 5.792093 7.950324 5.653488 4.842503 47 H 5.845614 9.669675 11.438354 3.493412 8.914277 48 H 4.844466 7.677764 9.828003 3.495098 7.240482 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572878 3.639500 1.397064 3.633129 4.921607 18 C 3.675766 4.451843 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828562 20 C 4.747304 4.805849 2.442662 4.686889 6.174394 21 C 4.909164 2.534299 3.632314 6.128107 5.437429 22 C 3.914456 4.586226 6.197326 4.756417 2.438979 23 C 5.073498 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573361 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238765 6.574009 6.146726 26 C 6.172381 6.703797 8.343270 6.612469 4.731475 27 C 5.222221 5.834030 7.068981 5.375121 4.122398 28 C 7.364120 7.833536 9.448043 7.687358 5.979004 29 C 6.584772 7.100630 8.339038 6.647909 5.508027 30 C 7.546806 8.012313 9.451808 7.708003 6.309100 31 C 8.921244 9.334583 10.751229 9.014038 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544570 1.090940 2.746535 36 H 2.172269 4.240209 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750723 39 H 3.763580 3.871652 2.130677 3.648697 4.949809 40 H 5.148917 5.092490 3.427728 5.613990 6.467837 41 H 5.631539 5.712858 3.427753 5.394949 7.032607 42 H 5.102080 2.874217 3.940814 6.407420 5.623992 43 H 4.948575 5.465055 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036725 7.288485 6.982485 45 H 6.359820 6.873556 8.608881 6.922691 4.862769 46 H 4.569126 5.243186 6.226838 4.610568 3.714440 47 H 8.303686 8.731694 10.430346 8.664083 6.875782 48 H 7.047570 7.537436 8.590377 6.974422 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371767 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309822 6.823139 4.539401 4.998124 22 C 6.662066 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909009 4.344960 7.247172 5.582472 5.079244 26 C 9.131682 9.162802 2.511226 10.497571 10.528372 27 C 8.125571 7.591349 2.482171 9.426568 8.962046 28 C 10.328416 10.158296 3.780536 11.686696 11.536704 29 C 9.446770 8.760181 3.762194 10.730754 10.120530 30 C 10.475696 9.983813 4.273635 11.798668 11.357600 31 C 11.821384 11.201801 5.702372 13.129901 12.565843 32 H 2.737749 3.855375 4.307986 3.968568 4.822492 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893115 4.123380 4.791471 4.169902 5.118119 35 H 4.555167 3.846194 4.095797 5.573915 4.995638 36 H 3.355000 3.006757 5.346972 4.136715 3.847505 37 H 4.532974 4.634489 4.297234 5.494609 5.578275 38 H 4.023926 2.903511 4.935345 5.079332 4.224094 39 H 3.352391 1.084110 6.618392 3.867643 2.148590 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084147 42 H 3.709086 4.802750 7.097820 4.399689 5.370542 43 H 7.580684 8.340836 2.220199 8.922208 9.592992 44 H 5.795692 4.895660 7.950371 6.365753 5.536673 45 H 9.252862 9.552694 2.745430 10.621701 10.892866 46 H 7.366157 6.634766 2.669534 8.621622 7.993168 47 H 11.257997 11.186928 4.656070 12.625311 12.564320 48 H 9.788208 8.844351 4.629661 11.017192 10.171112 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076293 8.854081 0.000000 24 C 7.812902 2.538933 9.809070 0.000000 25 C 2.090476 7.665119 5.632905 7.936444 0.000000 26 C 8.854156 3.027681 11.109461 1.403571 9.051388 27 C 7.977873 3.776789 9.771465 1.403093 7.746540 28 C 9.890401 4.411200 12.214860 2.425722 9.873907 29 C 9.111278 4.959017 11.006274 2.426447 8.687977 30 C 10.011946 5.219547 12.173842 2.803580 9.712893 31 C 11.236814 6.624656 13.444647 4.232337 10.787659 32 H 4.950061 4.212255 4.841752 5.688400 6.038216 33 H 3.199773 3.826419 6.132547 4.651835 3.870961 34 H 2.647395 4.612495 5.109531 6.054386 4.137541 35 H 6.407853 4.868181 5.731299 4.899210 6.525041 36 H 6.153341 5.780611 4.319320 6.397740 6.581118 37 H 7.009286 4.632290 5.934586 5.357812 7.592441 38 H 3.677857 5.671855 5.127317 5.626450 3.140401 39 H 4.690078 7.285653 3.373301 7.430874 4.281887 40 H 5.052404 8.513982 2.162603 9.986604 6.332225 41 H 5.781126 9.439606 2.145292 9.847985 5.544022 42 H 1.081150 6.945821 5.172676 8.202889 3.150063 43 H 7.615152 1.080629 9.825362 2.948838 8.472400 44 H 3.136140 8.483328 6.223772 8.498374 1.081457 45 H 9.006007 2.731114 11.351993 2.165336 9.430490 46 H 7.377102 4.041455 8.868286 2.147004 7.039439 47 H 10.741325 5.070965 13.204123 3.408789 10.785317 48 H 9.438644 5.900823 11.160644 3.409767 8.788959 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809158 6.141691 8.077180 7.520991 8.393964 33 H 5.726930 4.968742 6.830304 6.206167 7.042086 34 H 7.078015 6.518577 8.298438 7.825346 8.634191 35 H 6.239142 4.685565 7.179499 5.872986 7.027569 36 H 7.693911 6.363924 8.753228 7.604946 8.719591 37 H 6.520951 5.546274 7.618148 6.798626 7.744317 38 H 6.947257 5.287083 7.803153 6.362811 7.553245 39 H 8.816967 7.036611 9.704630 8.113026 9.396321 40 H 11.152717 10.249099 12.390747 11.580712 12.592614 41 H 11.227075 9.504564 12.162632 10.585346 11.875641 42 H 9.175508 8.528796 10.292041 9.718041 10.544330 43 H 2.920389 4.323113 4.256625 5.323685 5.300928 44 H 9.611947 8.158314 10.322209 8.977839 10.035288 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359714 3.254421 0.000000 34 H 9.995483 2.607709 1.779207 0.000000 35 H 8.269376 3.059453 4.260703 4.746757 0.000000 36 H 9.998986 2.497796 4.715415 4.528805 1.776171 37 H 9.053540 2.474964 4.853548 4.877972 1.774253 38 H 8.720701 4.034411 2.598004 3.460426 3.488484 39 H 10.545587 4.314895 4.529922 4.582022 3.542635 40 H 13.950588 4.493968 6.149611 4.651046 6.443968 41 H 13.021038 5.801970 6.602777 6.117938 5.556873 42 H 11.815323 4.914415 3.582833 2.547754 6.843737 43 H 6.635423 5.144819 4.667963 5.394807 5.924297 44 H 11.012737 6.969253 4.765679 5.189723 7.119829 45 H 4.581345 6.841907 5.914030 7.086221 6.709207 46 H 4.597525 5.574538 4.499251 6.023862 3.819684 47 H 2.675549 8.954856 7.709796 9.131251 8.201731 48 H 2.676028 8.049929 6.707723 8.356715 6.084924 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163706 4.706425 2.416181 0.000000 40 H 4.939756 6.139087 6.057677 4.950980 0.000000 41 H 4.517945 6.285417 4.772616 2.499322 4.300204 42 H 6.420315 7.186800 4.508976 5.358831 4.694180 43 H 6.815407 5.592004 6.667459 8.346794 9.353487 44 H 7.264907 8.338173 3.664635 4.667074 7.150654 45 H 8.008632 6.741287 7.464042 9.318915 11.187819 46 H 5.527986 4.924989 4.392399 6.023743 9.496635 47 H 9.741271 8.536208 8.827657 10.760016 13.291294 48 H 7.847365 7.205704 6.459264 8.091240 11.925074 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812578 4.167134 9.292798 0.000000 45 H 11.663415 9.204592 2.256698 10.073672 0.000000 46 H 8.488630 7.991750 4.794798 7.426542 4.297770 47 H 13.212230 11.095374 4.704871 11.240383 2.452714 48 H 10.531459 10.134415 6.345757 8.960413 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798805043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2313 1790. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000506 -0.000003082 -0.000002220 2 9 0.000000418 -0.000002218 -0.000000442 3 9 -0.000000159 0.000001492 0.000000305 4 8 -0.000000275 0.000001409 0.000000560 5 7 0.000000260 -0.000001197 0.000002968 6 7 0.000000035 -0.000000288 -0.000001396 7 7 -0.000000150 0.000000467 0.000003677 8 7 0.000000149 -0.000000922 0.000005166 9 7 -0.000000362 0.000002234 -0.000000585 10 6 0.000000138 0.000000136 0.000000187 11 6 0.000000179 -0.000000374 -0.000001482 12 6 0.000000212 -0.000001271 0.000001364 13 6 0.000000020 0.000000516 0.000000091 14 6 -0.000000087 0.000001033 -0.000002765 15 6 0.000000203 -0.000001067 -0.000001602 16 6 -0.000000027 -0.000000775 0.000000077 17 6 -0.000000504 0.000001989 0.000000358 18 6 0.000000251 -0.000001208 -0.000001711 19 6 0.000000076 -0.000000393 -0.000000099 20 6 -0.000000463 0.000002329 0.000000656 21 6 0.000000105 -0.000001533 0.000003905 22 6 0.000000588 -0.000002773 -0.000001934 23 6 -0.000000242 0.000001196 0.000000037 24 6 0.000000131 -0.000000487 -0.000001449 25 6 -0.000000370 0.000000341 0.000005384 26 6 0.000000262 -0.000001398 -0.000001649 27 6 -0.000000165 0.000001105 -0.000000946 28 6 0.000000175 -0.000000726 -0.000001340 29 6 -0.000000415 0.000001781 -0.000000708 30 6 -0.000000175 0.000000924 -0.000001027 31 6 -0.000000199 0.000001635 -0.000000768 32 1 0.000000263 -0.000001288 -0.000001985 33 1 0.000000213 -0.000001437 0.000001410 34 1 0.000000379 -0.000002416 0.000001015 35 1 -0.000000296 0.000002009 -0.000002387 36 1 -0.000000222 0.000001554 -0.000002729 37 1 -0.000000046 0.000000712 -0.000003972 38 1 -0.000000343 0.000001517 0.000001842 39 1 -0.000000501 0.000002914 0.000000814 40 1 0.000000232 -0.000001333 -0.000000377 41 1 -0.000000634 0.000003548 0.000000875 42 1 0.000000394 -0.000002914 0.000003667 43 1 0.000000755 -0.000003757 -0.000002138 44 1 -0.000000343 0.000001183 0.000006096 45 1 0.000000514 -0.000002615 -0.000002046 46 1 -0.000000266 0.000001774 -0.000000694 47 1 0.000000310 -0.000001371 -0.000001662 48 1 -0.000000521 0.000003045 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001650 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 0.000000041 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 30 DE= -2.55D-11 DEPred=-8.33D-12 R= 3.06D+00 Trust test= 3.06D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00235 0.00276 0.00344 0.00521 Eigenvalues --- 0.00627 0.00978 0.01332 0.01424 0.01486 Eigenvalues --- 0.01796 0.01868 0.01944 0.02049 0.02063 Eigenvalues --- 0.02124 0.02131 0.02157 0.02161 0.02172 Eigenvalues --- 0.02172 0.02188 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02260 0.02267 0.02287 0.02456 Eigenvalues --- 0.02505 0.02608 0.02906 0.03882 0.04786 Eigenvalues --- 0.04849 0.04888 0.05507 0.05593 0.05687 Eigenvalues --- 0.05741 0.05892 0.06198 0.06544 0.06869 Eigenvalues --- 0.07302 0.08087 0.08659 0.09326 0.12496 Eigenvalues --- 0.14631 0.15117 0.15601 0.15966 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16017 0.16089 0.16140 0.16933 0.17214 Eigenvalues --- 0.18058 0.18722 0.19990 0.21872 0.21979 Eigenvalues --- 0.22563 0.22716 0.23342 0.23739 0.24114 Eigenvalues --- 0.24272 0.24525 0.24752 0.24935 0.25010 Eigenvalues --- 0.25054 0.25582 0.25878 0.26394 0.26809 Eigenvalues --- 0.27201 0.28280 0.29266 0.29693 0.30665 Eigenvalues --- 0.31923 0.32658 0.33867 0.34445 0.34487 Eigenvalues --- 0.34506 0.34579 0.34816 0.35022 0.35330 Eigenvalues --- 0.35397 0.35403 0.35429 0.35498 0.35530 Eigenvalues --- 0.35545 0.35613 0.35741 0.35996 0.36063 Eigenvalues --- 0.36520 0.41314 0.41656 0.42250 0.42396 Eigenvalues --- 0.42891 0.43737 0.44809 0.45337 0.46292 Eigenvalues --- 0.46619 0.47133 0.47353 0.47500 0.47733 Eigenvalues --- 0.48083 0.48674 0.49528 0.50032 0.51809 Eigenvalues --- 0.53107 0.54135 0.55699 0.56499 0.61815 Eigenvalues --- 0.63815 0.66483 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.17761747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.94456607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.786327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716895 2.570075 2 9 0 -3.569141 -1.124039 1.740378 3 9 0 -7.011479 -1.113598 -1.428634 4 8 0 -0.871651 0.275429 -1.264324 5 7 0 -2.122057 2.042586 0.714919 6 7 0 1.547884 -1.021104 0.236552 7 7 0 -1.813694 2.737679 -0.402169 8 7 0 -3.474229 3.765184 0.724589 9 7 0 8.648122 0.957624 -1.666369 10 6 0 -1.559276 -0.214792 -0.140723 11 6 0 -0.888226 -1.566563 0.262679 12 6 0 -1.431722 0.804091 1.016673 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806527 -2.523769 -0.929615 15 6 0 0.476513 -1.386724 0.873048 16 6 0 -3.968857 -0.899535 0.467976 17 6 0 -3.518357 -0.256807 -1.770155 18 6 0 2.650204 -0.972072 1.061018 19 6 0 -5.304777 -1.125905 0.179661 20 6 0 -4.850682 -0.470462 -2.111011 21 6 0 -3.113213 2.666952 1.370241 22 6 0 2.403006 -1.318251 2.367222 23 6 0 -5.723126 -0.901914 -1.123819 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654848 3.758619 -0.352621 26 6 0 5.122844 -0.581238 1.259909 27 6 0 4.015305 -0.150122 -0.842156 28 6 0 6.332344 -0.190438 0.709808 29 6 0 5.219917 0.242409 -1.403879 30 6 0 6.388322 0.225283 -0.629181 31 6 0 7.633868 0.628850 -1.201104 32 1 0 -1.530543 -2.010859 1.029096 33 1 0 -0.372749 1.027408 1.169499 34 1 0 -1.852042 0.410579 1.942021 35 1 0 -0.151253 -2.114472 -1.699837 36 1 0 -1.797567 -2.688154 -1.360247 37 1 0 -0.407137 -3.489001 -0.607515 38 1 0 -1.065083 1.231398 -1.326235 39 1 0 -2.813445 0.072257 -2.525212 40 1 0 -5.990430 -1.464564 0.947128 41 1 0 -5.210742 -0.308480 -3.120710 42 1 0 -3.527630 2.296587 2.297589 43 1 0 3.086167 -1.357604 3.203584 44 1 0 -2.668021 4.520417 -1.120109 45 1 0 5.101843 -0.905908 2.294907 46 1 0 3.106822 -0.138620 -1.433630 47 1 0 7.236274 -0.206999 1.309243 48 1 0 5.262415 0.563525 -2.439275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615405 4.273546 6.297133 0.000000 5 N 5.081774 3.629481 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804530 7 N 5.937202 4.752365 6.550033 2.773704 1.351343 8 N 7.162662 4.994531 6.399299 4.786186 2.189932 9 N 9.353059 12.853045 15.797772 9.552650 11.083522 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089027 6.382714 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655301 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836207 6.109235 4.205344 1.342262 22 C 1.712383 6.008093 10.152977 5.143085 5.873800 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637314 11.138140 5.197244 6.608137 25 C 7.079327 5.390447 6.623937 4.017910 2.090042 26 C 4.703976 8.722161 12.439995 6.560458 7.724640 27 C 4.975927 8.071048 11.084323 4.923582 6.700722 28 C 6.078851 9.998654 13.545581 7.484101 8.744331 29 C 6.293703 9.434038 12.306357 6.093256 7.850767 30 C 6.767360 10.324076 13.490233 7.287876 8.805439 31 C 8.192128 11.714621 14.750394 8.513094 10.042305 32 H 2.768075 2.334149 6.073399 3.304698 4.108408 33 H 3.279258 3.895067 7.443584 2.595741 2.072996 34 H 3.419297 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949545 6.938156 2.533826 5.195792 36 H 4.783434 3.898564 5.446906 3.106340 5.176052 37 H 3.817928 4.593900 7.066408 3.849430 5.940391 38 H 5.212336 4.606789 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872054 3.465962 6.136066 4.881243 2.131899 43 H 2.446991 6.818258 11.112131 6.188160 6.699280 44 H 8.012795 6.391736 7.120600 4.611688 3.131302 45 H 4.435237 8.691435 12.674402 7.053107 7.960824 46 H 4.906616 7.457470 10.165167 4.003542 6.059299 47 H 6.777928 10.852826 14.536725 8.520237 9.643248 48 H 7.117243 9.915329 12.429104 6.252222 8.164986 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954736 2.254490 0.000000 9 N 7.612480 10.687207 12.670851 0.000000 10 C 3.232169 2.974923 4.500669 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580220 2.428534 3.609047 10.431948 1.547241 13 C 4.673629 3.425573 4.414789 11.831372 1.535104 14 C 3.026747 5.382882 7.028795 10.102143 2.553499 15 C 1.298708 4.886915 6.494040 8.872418 2.558436 16 C 5.522931 4.316388 4.697884 12.930299 2.577881 17 C 5.502528 3.707318 4.733087 12.227380 2.548493 18 C 1.377410 5.985780 7.750062 6.865667 4.442677 19 C 6.853699 5.239606 5.250772 14.227871 3.868017 20 C 6.837829 4.736623 5.279768 13.581416 3.844575 21 C 6.050854 2.198907 1.324127 12.266695 3.605853 22 C 2.315013 6.473072 7.942383 7.775021 4.817373 23 C 7.398135 5.389905 5.500542 14.501208 4.333159 24 C 2.454108 6.699935 8.594384 5.395640 5.552541 25 C 6.391856 1.323749 1.353444 11.718730 4.127126 26 C 3.744473 7.867228 9.648192 4.833093 6.837161 27 C 2.830262 6.519986 8.595198 4.834193 5.618909 28 C 4.879040 8.727445 10.574310 3.510996 7.937358 29 C 4.215602 7.530039 9.619173 3.511841 6.911009 30 C 5.072752 8.581185 10.565675 2.592061 7.974745 31 C 6.467488 9.712976 11.701910 1.163303 9.292472 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958990 2.733403 4.160834 9.456381 2.160460 34 H 4.064215 3.303346 3.920077 11.116348 2.194224 35 H 2.798593 5.290655 7.175679 9.320295 2.832341 36 H 4.064587 5.509795 6.985937 11.067874 2.767949 37 H 3.259613 6.386871 7.987788 10.143538 3.502252 38 H 3.787303 1.919166 4.053386 9.723014 1.934201 39 H 5.276738 3.551237 4.963422 11.527749 2.709451 40 H 7.584706 6.076560 5.807845 15.066008 4.730802 41 H 7.580110 5.311260 5.864857 13.992364 4.714054 42 H 6.404358 3.228132 2.152663 12.874577 4.015820 43 H 3.358992 7.333583 8.684881 7.746745 5.836998 44 H 7.093859 2.103204 2.150176 11.876321 4.960919 45 H 4.108615 8.268893 9.891107 5.633876 7.126039 46 H 2.449198 5.792106 7.950335 5.653489 4.842507 47 H 5.845615 9.669643 11.438310 3.493412 8.914267 48 H 4.844465 7.677765 9.828001 3.495098 7.240482 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531171 3.905580 3.072108 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819912 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451836 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839295 5.828562 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586224 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180838 6.531313 24 C 4.941633 5.573350 7.050610 5.333500 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703778 8.343264 6.612479 4.731475 27 C 5.222220 5.834027 7.068982 5.375120 4.122397 28 C 7.364121 7.833516 9.448038 7.687367 5.979005 29 C 6.584771 7.100624 8.339038 6.647909 5.508027 30 C 7.546806 8.012299 9.451805 7.708008 6.309100 31 C 8.921244 9.334568 10.751225 9.014044 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734850 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613995 6.467836 41 H 5.631539 5.712858 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623990 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036726 7.288485 6.982485 45 H 6.359822 6.873532 8.608874 6.922705 4.862771 46 H 4.569124 5.243192 6.226842 4.610560 3.714439 47 H 8.303687 8.731670 10.430339 8.664096 6.875783 48 H 7.047569 7.537434 8.590379 6.974419 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309826 6.823129 4.539405 4.998128 22 C 6.662063 7.301170 1.373723 8.014508 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174833 25 C 4.909012 4.344962 7.247164 5.582474 5.079246 26 C 9.131675 9.162799 2.511226 10.497565 10.528371 27 C 8.125571 7.591352 2.482171 9.426568 8.962050 28 C 10.328409 10.158293 3.780536 11.686691 11.536702 29 C 9.446769 8.760183 3.762194 10.730754 10.120533 30 C 10.475692 9.983812 4.273635 11.798665 11.357600 31 C 11.821380 11.201800 5.702373 13.129898 12.565843 32 H 2.737749 3.855374 4.307987 3.968567 4.822490 33 H 4.139715 4.492841 3.626008 5.471877 5.749543 34 H 2.893114 4.123379 4.791463 4.169901 5.118118 35 H 4.555172 3.846200 4.095798 5.573921 4.995645 36 H 3.355005 3.006757 5.346974 4.136721 3.847508 37 H 4.532976 4.634490 4.297240 5.494611 5.578277 38 H 4.023925 2.903510 4.935344 5.079332 4.224093 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802755 7.097808 4.399696 5.370547 43 H 7.580682 8.340837 2.220200 8.922205 9.592993 44 H 5.795694 4.895662 7.950363 6.365755 5.536675 45 H 9.252854 9.552690 2.745430 10.621695 10.892863 46 H 7.366161 6.634772 2.669534 8.621626 7.993174 47 H 11.257988 11.186924 4.656070 12.625304 12.564317 48 H 9.788209 8.844355 4.629661 11.017194 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076297 8.854079 0.000000 24 C 7.812886 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632907 7.936430 0.000000 26 C 8.854126 3.027681 11.109458 1.403571 9.051359 27 C 7.977868 3.776790 9.771467 1.403093 7.746537 28 C 9.890368 4.411200 12.214857 2.425722 9.873875 29 C 9.111268 4.959017 11.006276 2.426447 8.687968 30 C 10.011923 5.219547 12.173841 2.803580 9.712871 31 C 11.236789 6.624657 13.444646 4.232337 10.787634 32 H 4.950064 4.212255 4.841751 5.688401 6.038217 33 H 3.199772 3.826417 6.132547 4.651821 3.870961 34 H 2.647395 4.612492 5.109530 6.054375 4.137541 35 H 6.407855 4.868180 5.731306 4.899213 6.525042 36 H 6.153345 5.780611 4.319325 6.397744 6.581118 37 H 7.009289 4.632291 5.934588 5.357821 7.592442 38 H 3.677857 5.671858 5.127315 5.626446 3.140401 39 H 4.690081 7.285655 3.373301 7.430875 4.281888 40 H 5.052409 8.513979 2.162603 9.986601 6.332227 41 H 5.781130 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945815 5.172683 8.202872 3.150063 43 H 7.615150 1.080629 9.825361 2.948839 8.472401 44 H 3.136140 8.483327 6.223773 8.498360 1.081456 45 H 9.005968 2.731113 11.351989 2.165336 9.430454 46 H 7.377110 4.041456 8.868291 2.147004 7.039452 47 H 10.741284 5.070965 13.204119 3.408789 10.785277 48 H 9.438642 5.900824 11.160648 3.409767 8.788959 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520991 8.393964 33 H 5.726907 4.968737 6.830281 6.206159 7.042069 34 H 7.077995 6.518573 8.298418 7.825340 8.634177 35 H 6.239150 4.685562 7.179507 5.872984 7.027573 36 H 7.693919 6.363922 8.753237 7.604945 8.719595 37 H 6.520970 5.546275 7.618166 6.798629 7.744329 38 H 6.947246 5.287085 7.803141 6.362810 7.553237 39 H 8.816965 7.036615 9.704628 8.113029 9.396321 40 H 11.152711 10.249099 12.390742 11.580712 12.592611 41 H 11.227075 9.504569 12.162632 10.585350 11.875643 42 H 9.175476 8.528790 10.292008 9.718030 10.544306 43 H 2.920388 4.323114 4.256625 5.323687 5.300929 44 H 9.611917 8.158311 10.322176 8.977831 10.035265 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359697 3.254422 0.000000 34 H 9.995468 2.607710 1.779207 0.000000 35 H 8.269381 3.059453 4.260700 4.746757 0.000000 36 H 9.998991 2.497797 4.715413 4.528806 1.776171 37 H 9.053552 2.474963 4.853547 4.877972 1.774253 38 H 8.720692 4.034410 2.598004 3.460426 3.488483 39 H 10.545587 4.314894 4.529922 4.582022 3.542639 40 H 13.950584 4.493968 6.149611 4.651046 6.443974 41 H 13.021040 5.801969 6.602777 6.117937 5.556880 42 H 11.815297 4.914420 3.582831 2.547754 6.843741 43 H 6.635424 5.144818 4.667963 5.394805 5.924295 44 H 11.012710 6.969254 4.765679 5.189723 7.119829 45 H 4.581345 6.841910 5.914001 7.086197 6.709219 46 H 4.597525 5.574536 4.499257 6.023867 3.819673 47 H 2.675549 8.954858 7.709768 9.131227 8.201742 48 H 2.676028 8.049928 6.707720 8.356713 6.084919 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416179 0.000000 40 H 4.939763 6.139090 6.057676 4.950980 0.000000 41 H 4.517947 6.285418 4.772615 2.499322 4.300204 42 H 6.420322 7.186804 4.508976 5.358835 4.694187 43 H 6.815407 5.592004 6.667463 8.346797 9.353484 44 H 7.264906 8.338173 3.664634 4.667076 7.150656 45 H 8.008645 6.741311 7.464028 9.318912 11.187811 46 H 5.527977 4.924979 4.392411 6.023750 9.496638 47 H 9.741283 8.536231 8.827642 10.760013 13.291287 48 H 7.847360 7.205702 6.459268 8.091245 11.925075 41 42 43 44 45 41 H 0.000000 42 H 6.243173 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812579 4.167134 9.292800 0.000000 45 H 11.663414 9.204552 2.256695 10.073635 0.000000 46 H 8.488636 7.991758 4.794800 7.426556 4.297770 47 H 13.212229 11.095333 4.704871 11.240342 2.452714 48 H 10.531465 10.134411 6.345759 8.960414 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800377910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3134 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2829 2629. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000652 -0.000003095 -0.000002037 2 9 0.000000399 -0.000002204 -0.000000535 3 9 -0.000000301 0.000001467 0.000000243 4 8 -0.000000285 0.000001464 0.000000637 5 7 0.000000051 -0.000000891 0.000002935 6 7 0.000000157 -0.000000246 -0.000001512 7 7 -0.000000157 0.000000372 0.000003887 8 7 -0.000000012 -0.000000951 0.000005351 9 7 -0.000000372 0.000002209 -0.000000575 10 6 -0.000000075 0.000000142 0.000000153 11 6 0.000000099 -0.000000410 -0.000001603 12 6 0.000000157 -0.000001236 0.000001384 13 6 -0.000000128 0.000000417 0.000000249 14 6 -0.000000142 0.000001081 -0.000002732 15 6 0.000000180 -0.000001018 -0.000001621 16 6 0.000000184 -0.000000673 -0.000000194 17 6 -0.000000319 0.000001979 0.000000602 18 6 0.000000274 -0.000001260 -0.000001573 19 6 0.000000112 -0.000000398 -0.000000088 20 6 -0.000000393 0.000002373 0.000000542 21 6 0.000000291 -0.000001855 0.000003990 22 6 0.000000511 -0.000002734 -0.000002010 23 6 -0.000000233 0.000001140 0.000000276 24 6 0.000000093 -0.000000507 -0.000001399 25 6 -0.000000141 0.000000297 0.000005083 26 6 0.000000241 -0.000001394 -0.000001660 27 6 -0.000000181 0.000001078 -0.000000859 28 6 0.000000187 -0.000000709 -0.000001399 29 6 -0.000000363 0.000001824 -0.000000777 30 6 -0.000000190 0.000000879 -0.000000928 31 6 -0.000000175 0.000001669 -0.000000799 32 1 0.000000272 -0.000001301 -0.000001980 33 1 0.000000222 -0.000001436 0.000001421 34 1 0.000000415 -0.000002392 0.000000976 35 1 -0.000000291 0.000001998 -0.000002397 36 1 -0.000000198 0.000001550 -0.000002720 37 1 -0.000000020 0.000000683 -0.000003972 38 1 -0.000000296 0.000001519 0.000001783 39 1 -0.000000547 0.000002909 0.000000788 40 1 0.000000237 -0.000001333 -0.000000383 41 1 -0.000000656 0.000003554 0.000000822 42 1 0.000000424 -0.000002873 0.000003573 43 1 0.000000681 -0.000003768 -0.000002184 44 1 -0.000000366 0.000001255 0.000006056 45 1 0.000000523 -0.000002622 -0.000002079 46 1 -0.000000296 0.000001791 -0.000000724 47 1 0.000000292 -0.000001393 -0.000001679 48 1 -0.000000517 0.000003050 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000027 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 31 DE= 8.64D-12 DEPred=-1.79D-12 R=-4.84D+00 Trust test=-4.84D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00031 0.00237 0.00248 0.00345 0.00519 Eigenvalues --- 0.00629 0.00979 0.01328 0.01432 0.01488 Eigenvalues --- 0.01793 0.01884 0.01935 0.02049 0.02063 Eigenvalues --- 0.02124 0.02131 0.02158 0.02163 0.02172 Eigenvalues --- 0.02173 0.02187 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02287 0.02457 Eigenvalues --- 0.02506 0.02614 0.02912 0.03883 0.04794 Eigenvalues --- 0.04815 0.04908 0.05505 0.05598 0.05688 Eigenvalues --- 0.05742 0.05895 0.06200 0.06563 0.06868 Eigenvalues --- 0.07290 0.08144 0.08665 0.09336 0.12489 Eigenvalues --- 0.14694 0.15385 0.15671 0.15967 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16018 0.16089 0.16139 0.16919 0.17274 Eigenvalues --- 0.18065 0.18770 0.19991 0.21978 0.22033 Eigenvalues --- 0.22709 0.22732 0.23355 0.23789 0.24130 Eigenvalues --- 0.24240 0.24548 0.24760 0.24937 0.25010 Eigenvalues --- 0.25059 0.25575 0.25881 0.26584 0.26835 Eigenvalues --- 0.27229 0.28321 0.29205 0.29641 0.30865 Eigenvalues --- 0.31946 0.32791 0.33746 0.34446 0.34491 Eigenvalues --- 0.34511 0.34565 0.34809 0.35015 0.35337 Eigenvalues --- 0.35398 0.35414 0.35445 0.35502 0.35540 Eigenvalues --- 0.35551 0.35614 0.35746 0.35995 0.36097 Eigenvalues --- 0.36429 0.41254 0.41615 0.42339 0.42431 Eigenvalues --- 0.42902 0.43918 0.44994 0.45343 0.46284 Eigenvalues --- 0.46628 0.47149 0.47387 0.47495 0.47718 Eigenvalues --- 0.48064 0.48644 0.49452 0.50080 0.51900 Eigenvalues --- 0.53132 0.54178 0.55731 0.56509 0.61693 Eigenvalues --- 0.63879 0.66489 1.26169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.06627451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19922 0.80078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 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0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 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 0.000011 0.000004 NO Predicted change in Energy=-4.359550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716888 2.570079 2 9 0 -3.569141 -1.124037 1.740379 3 9 0 -7.011478 -1.113604 -1.428635 4 8 0 -0.871651 0.275428 -1.264324 5 7 0 -2.122059 2.042588 0.714916 6 7 0 1.547884 -1.021103 0.236553 7 7 0 -1.813695 2.737679 -0.402173 8 7 0 -3.474231 3.765185 0.724582 9 7 0 8.648123 0.957623 -1.666369 10 6 0 -1.559276 -0.214791 -0.140722 11 6 0 -0.888226 -1.566562 0.262683 12 6 0 -1.431723 0.804094 1.016672 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806526 -2.523770 -0.929610 15 6 0 0.476513 -1.386721 0.873051 16 6 0 -3.968857 -0.899535 0.467976 17 6 0 -3.518356 -0.256810 -1.770156 18 6 0 2.650205 -0.972070 1.061020 19 6 0 -5.304777 -1.125907 0.179661 20 6 0 -4.850681 -0.470466 -2.111012 21 6 0 -3.113215 2.666954 1.370237 22 6 0 2.403006 -1.318246 2.367224 23 6 0 -5.723125 -0.901918 -1.123820 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654849 3.758618 -0.352627 26 6 0 5.122848 -0.581259 1.259903 27 6 0 4.015301 -0.150102 -0.842150 28 6 0 6.332348 -0.190459 0.709801 29 6 0 5.219913 0.242429 -1.403873 30 6 0 6.388322 0.225282 -0.629182 31 6 0 7.633869 0.628849 -1.201104 32 1 0 -1.530543 -2.010856 1.029100 33 1 0 -0.372750 1.027411 1.169499 34 1 0 -1.852044 0.410582 1.942020 35 1 0 -0.151253 -2.114474 -1.699833 36 1 0 -1.797566 -2.688156 -1.360241 37 1 0 -0.407135 -3.489001 -0.607509 38 1 0 -1.065083 1.231397 -1.326236 39 1 0 -2.813444 0.072253 -2.525212 40 1 0 -5.990430 -1.464565 0.947128 41 1 0 -5.210740 -0.308486 -3.120711 42 1 0 -3.527633 2.296591 2.297584 43 1 0 3.086168 -1.357594 3.203586 44 1 0 -2.668022 4.520416 -1.120116 45 1 0 5.101850 -0.905947 2.294895 46 1 0 3.106815 -0.138585 -1.433619 47 1 0 7.236282 -0.207036 1.309231 48 1 0 5.262408 0.563561 -2.439265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128542 4.804531 7 N 5.937201 4.752365 6.550035 2.773704 1.351343 8 N 7.162662 4.994532 6.399301 4.786186 2.189932 9 N 9.353058 12.853046 15.797772 9.552650 11.083523 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840940 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258186 9.978303 4.400789 5.655303 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836208 6.109235 4.205344 1.342262 22 C 1.712383 6.008094 10.152977 5.143084 5.873801 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138139 5.197244 6.608140 25 C 7.079327 5.390448 6.623938 4.017910 2.090042 26 C 4.703976 8.722164 12.439996 6.560461 7.724653 27 C 4.975926 8.071046 11.084321 4.923577 6.700712 28 C 6.078850 9.998658 13.545582 7.484105 8.744342 29 C 6.293703 9.434036 12.306355 6.093252 7.850758 30 C 6.767359 10.324077 13.490233 7.287875 8.805441 31 C 8.192128 11.714622 14.750393 8.513094 10.042306 32 H 2.768075 2.334148 6.073399 3.304698 4.108407 33 H 3.279258 3.895067 7.443584 2.595741 2.072996 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938154 2.533826 5.195792 36 H 4.783434 3.898563 5.446904 3.106341 5.176052 37 H 3.817929 4.593899 7.066407 3.849430 5.940391 38 H 5.212336 4.606789 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872055 3.465963 6.136066 4.881243 2.131899 43 H 2.446991 6.818260 11.112131 6.188159 6.699279 44 H 8.012794 6.391737 7.120602 4.611688 3.131302 45 H 4.435236 8.691441 12.674404 7.053113 7.960845 46 H 4.906616 7.457464 10.165163 4.003531 6.059277 47 H 6.777927 10.852831 14.536727 8.520242 9.643265 48 H 7.117243 9.915325 12.429101 6.252215 8.164970 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687208 12.670853 0.000000 10 C 3.232169 2.974923 4.500669 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580222 2.428534 3.609047 10.431949 1.547241 13 C 4.673629 3.425573 4.414790 11.831372 1.535104 14 C 3.026747 5.382883 7.028795 10.102143 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522931 4.316389 4.697885 12.930299 2.577881 17 C 5.502528 3.707319 4.733087 12.227380 2.548493 18 C 1.377410 5.985781 7.750064 6.865667 4.442677 19 C 6.853699 5.239607 5.250773 14.227871 3.868017 20 C 6.837828 4.736624 5.279768 13.581415 3.844575 21 C 6.050855 2.198907 1.324127 12.266697 3.605853 22 C 2.315013 6.473072 7.942384 7.775020 4.817373 23 C 7.398135 5.389906 5.500543 14.501207 4.333159 24 C 2.454107 6.699937 8.594386 5.395640 5.552542 25 C 6.391857 1.323749 1.353444 11.718731 4.127126 26 C 3.744472 7.867241 9.648208 4.833093 6.837165 27 C 2.830263 6.519974 8.595186 4.834193 5.618905 28 C 4.879039 8.727456 10.574324 3.510996 7.937361 29 C 4.215603 7.530028 9.619162 3.511841 6.911006 30 C 5.072752 8.581186 10.565677 2.592061 7.974746 31 C 6.467488 9.712976 11.701912 1.163303 9.292472 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958992 2.733403 4.160834 9.456383 2.160460 34 H 4.064217 3.303346 3.920077 11.116350 2.194224 35 H 2.798592 5.290655 7.175679 9.320295 2.832340 36 H 4.064586 5.509795 6.985937 11.067874 2.767950 37 H 3.259611 6.386871 7.987788 10.143537 3.502252 38 H 3.787303 1.919166 4.053385 9.723014 1.934201 39 H 5.276737 3.551238 4.963422 11.527749 2.709451 40 H 7.584706 6.076561 5.807846 15.066008 4.730802 41 H 7.580109 5.311261 5.864857 13.992363 4.714054 42 H 6.404359 3.228132 2.152663 12.874579 4.015820 43 H 3.358992 7.333582 8.684881 7.746744 5.836997 44 H 7.093860 2.103204 2.150176 11.876322 4.960919 45 H 4.108613 8.268914 9.891133 5.633876 7.126045 46 H 2.449200 5.792080 7.950309 5.653489 4.842499 47 H 5.845614 9.669660 11.438332 3.493412 8.914272 48 H 4.844466 7.677745 9.827980 3.495098 7.240477 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632319 6.128109 5.437428 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573352 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703788 8.343267 6.612473 4.731475 27 C 5.222221 5.834019 7.068979 5.375125 4.122398 28 C 7.364120 7.833524 9.448040 7.687362 5.979005 29 C 6.584772 7.100618 8.339035 6.647914 5.508027 30 C 7.546806 8.012301 9.451805 7.708008 6.309100 31 C 8.921245 9.334570 10.751225 9.014044 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734850 3.784897 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712858 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940819 6.407424 5.623991 43 H 4.948575 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359820 6.873548 8.608879 6.922694 4.862769 46 H 4.569126 5.243176 6.226836 4.610572 3.714440 47 H 8.303686 8.731683 10.430343 8.664088 6.875782 48 H 7.047570 7.537423 8.590374 6.974427 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385299 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309826 6.823131 4.539406 4.998128 22 C 6.662064 7.301170 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174832 25 C 4.909012 4.344962 7.247165 5.582476 5.079247 26 C 9.131678 9.162801 2.511226 10.497568 10.528372 27 C 8.125569 7.591348 2.482171 9.426566 8.962047 28 C 10.328412 10.158295 3.780536 11.686693 11.536703 29 C 9.446767 8.760180 3.762194 10.730751 10.120530 30 C 10.475692 9.983812 4.273635 11.798665 11.357599 31 C 11.821380 11.201800 5.702373 13.129898 12.565842 32 H 2.737749 3.855374 4.307987 3.968567 4.822490 33 H 4.139715 4.492842 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791465 4.169901 5.118118 35 H 4.555170 3.846198 4.095798 5.573919 4.995643 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532975 4.634490 4.297238 5.494610 5.578276 38 H 4.023925 2.903511 4.935344 5.079332 4.224093 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709092 4.802754 7.097811 4.399696 5.370547 43 H 7.580683 8.340837 2.220199 8.922206 9.592993 44 H 5.795695 4.895662 7.950364 6.365756 5.536676 45 H 9.252859 9.552694 2.745430 10.621698 10.892866 46 H 7.366155 6.634766 2.669534 8.621621 7.993168 47 H 11.257992 11.186927 4.656070 12.625308 12.564319 48 H 9.788205 8.844350 4.629661 11.017190 10.171113 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076298 8.854080 0.000000 24 C 7.812889 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632909 7.936432 0.000000 26 C 8.854140 3.027681 11.109460 1.403571 9.051374 27 C 7.977857 3.776789 9.771464 1.403093 7.746524 28 C 9.890381 4.411200 12.214859 2.425722 9.873889 29 C 9.111259 4.959017 11.006273 2.426446 8.687957 30 C 10.011925 5.219547 12.173841 2.803580 9.712872 31 C 11.236791 6.624656 13.444646 4.232337 10.787635 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199772 3.826418 6.132547 4.651824 3.870961 34 H 2.647395 4.612494 5.109530 6.054378 4.137541 35 H 6.407855 4.868180 5.731304 4.899212 6.525042 36 H 6.153345 5.780611 4.319323 6.397743 6.581119 37 H 7.009289 4.632290 5.934587 5.357819 7.592442 38 H 3.677857 5.671858 5.127316 5.626446 3.140401 39 H 4.690081 7.285655 3.373301 7.430874 4.281888 40 H 5.052410 8.513980 2.162603 9.986602 6.332228 41 H 5.781131 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945817 5.172683 8.202875 3.150063 43 H 7.615150 1.080629 9.825361 2.948838 8.472400 44 H 3.136140 8.483327 6.223775 8.498362 1.081456 45 H 9.005993 2.731113 11.351992 2.165336 9.430478 46 H 7.377088 4.041455 8.868286 2.147004 7.039425 47 H 10.741304 5.070965 13.204122 3.408789 10.785298 48 H 9.438624 5.900823 11.160644 3.409767 8.788937 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077181 7.520992 8.393964 33 H 5.726919 4.968729 6.830291 6.206153 7.042071 34 H 7.078006 6.518567 8.298427 7.825335 8.634179 35 H 6.239144 4.685568 7.179502 5.872990 7.027573 36 H 7.693914 6.363927 8.753232 7.604949 8.719595 37 H 6.520959 5.546282 7.618157 6.798635 7.744328 38 H 6.947253 5.287077 7.803147 6.362803 7.553237 39 H 8.816967 7.036611 9.704629 8.113026 9.396320 40 H 11.152714 10.249097 12.390744 11.580710 12.592611 41 H 11.227076 9.504566 12.162633 10.585347 11.875642 42 H 9.175491 8.528781 10.292021 9.718022 10.544309 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611932 8.158297 10.322190 8.977818 10.035266 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359699 3.254422 0.000000 34 H 9.995470 2.607710 1.779207 0.000000 35 H 8.269381 3.059453 4.260700 4.746757 0.000000 36 H 9.998991 2.497797 4.715414 4.528806 1.776171 37 H 9.053551 2.474964 4.853547 4.877972 1.774253 38 H 8.720692 4.034410 2.598005 3.460426 3.488483 39 H 10.545586 4.314894 4.529923 4.582021 3.542638 40 H 13.950584 4.493968 6.149611 4.651046 6.443973 41 H 13.021039 5.801969 6.602777 6.117937 5.556878 42 H 11.815300 4.914420 3.582831 2.547754 6.843740 43 H 6.635423 5.144819 4.667963 5.394806 5.924296 44 H 11.012711 6.969254 4.765679 5.189723 7.119829 45 H 4.581346 6.841908 5.914020 7.086213 6.709208 46 H 4.597525 5.574538 4.499238 6.023854 3.819687 47 H 2.675549 8.954857 7.709783 9.131240 8.201735 48 H 2.676028 8.049930 6.707708 8.356704 6.084928 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939761 6.139089 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358835 4.694187 43 H 6.815407 5.592004 6.667462 8.346796 9.353485 44 H 7.264906 8.338173 3.664634 4.667076 7.150657 45 H 8.008635 6.741294 7.464040 9.318915 11.187815 46 H 5.527988 4.924997 4.392393 6.023744 9.496634 47 H 9.741276 8.536218 8.827651 10.760016 13.291291 48 H 7.847369 7.205714 6.459255 8.091239 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812581 4.167134 9.292798 0.000000 45 H 11.663415 9.204577 2.256697 10.073660 0.000000 46 H 8.488631 7.991737 4.794798 7.426528 4.297770 47 H 13.212230 11.095353 4.704871 11.240363 2.452714 48 H 10.531461 10.134395 6.345757 8.960390 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800168545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2768 1514. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000597 -0.000003077 -0.000002095 2 9 0.000000398 -0.000002205 -0.000000509 3 9 -0.000000270 0.000001476 0.000000257 4 8 -0.000000274 0.000001445 0.000000622 5 7 0.000000088 -0.000000953 0.000003007 6 7 0.000000097 -0.000000237 -0.000001464 7 7 -0.000000140 0.000000402 0.000003749 8 7 0.000000077 -0.000001009 0.000005310 9 7 -0.000000364 0.000002218 -0.000000582 10 6 -0.000000026 0.000000110 0.000000174 11 6 0.000000124 -0.000000390 -0.000001568 12 6 0.000000190 -0.000001276 0.000001367 13 6 -0.000000098 0.000000446 0.000000194 14 6 -0.000000129 0.000001062 -0.000002746 15 6 0.000000213 -0.000001048 -0.000001621 16 6 0.000000119 -0.000000702 -0.000000122 17 6 -0.000000361 0.000001987 0.000000550 18 6 0.000000247 -0.000001242 -0.000001618 19 6 0.000000100 -0.000000392 -0.000000107 20 6 -0.000000429 0.000002358 0.000000575 21 6 0.000000186 -0.000001743 0.000003968 22 6 0.000000532 -0.000002767 -0.000001970 23 6 -0.000000219 0.000001155 0.000000234 24 6 0.000000109 -0.000000500 -0.000001407 25 6 -0.000000217 0.000000332 0.000005193 26 6 0.000000304 -0.000001375 -0.000001664 27 6 -0.000000159 0.000001095 -0.000000925 28 6 0.000000167 -0.000000671 -0.000001481 29 6 -0.000000269 0.000001801 -0.000000697 30 6 -0.000000133 0.000000911 -0.000000980 31 6 -0.000000337 0.000001606 -0.000000719 32 1 0.000000282 -0.000001295 -0.000001980 33 1 0.000000224 -0.000001431 0.000001417 34 1 0.000000402 -0.000002396 0.000000982 35 1 -0.000000295 0.000002000 -0.000002392 36 1 -0.000000205 0.000001550 -0.000002724 37 1 -0.000000027 0.000000688 -0.000003975 38 1 -0.000000307 0.000001540 0.000001799 39 1 -0.000000528 0.000002910 0.000000791 40 1 0.000000242 -0.000001332 -0.000000381 41 1 -0.000000651 0.000003554 0.000000831 42 1 0.000000428 -0.000002875 0.000003584 43 1 0.000000709 -0.000003770 -0.000002170 44 1 -0.000000357 0.000001234 0.000006063 45 1 0.000000513 -0.000002608 -0.000002050 46 1 -0.000000297 0.000001761 -0.000000724 47 1 0.000000271 -0.000001370 -0.000001668 48 1 -0.000000528 0.000003021 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 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 0.000000078 RMS 0.000000018 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 32 DE= 4.09D-12 DEPred=-4.36D-12 R=-9.39D-01 Trust test=-9.39D-01 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00201 0.00241 0.00351 0.00515 Eigenvalues --- 0.00614 0.00978 0.01334 0.01422 0.01490 Eigenvalues --- 0.01795 0.01862 0.01945 0.02049 0.02063 Eigenvalues --- 0.02124 0.02132 0.02157 0.02160 0.02172 Eigenvalues --- 0.02173 0.02188 0.02203 0.02208 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02287 0.02461 Eigenvalues --- 0.02506 0.02597 0.02914 0.03882 0.04818 Eigenvalues --- 0.04841 0.04916 0.05505 0.05597 0.05686 Eigenvalues --- 0.05756 0.05897 0.06214 0.06586 0.06882 Eigenvalues --- 0.07311 0.08142 0.08645 0.09334 0.12472 Eigenvalues --- 0.14655 0.15312 0.15637 0.15966 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16018 0.16090 0.16136 0.16868 0.17207 Eigenvalues --- 0.18075 0.18735 0.19978 0.21974 0.22082 Eigenvalues --- 0.22693 0.22750 0.23344 0.23738 0.24123 Eigenvalues --- 0.24244 0.24539 0.24755 0.24935 0.25010 Eigenvalues --- 0.25060 0.25569 0.25876 0.26488 0.26807 Eigenvalues --- 0.27239 0.28340 0.29194 0.29637 0.30920 Eigenvalues --- 0.31963 0.32747 0.33708 0.34446 0.34489 Eigenvalues --- 0.34511 0.34563 0.34807 0.34993 0.35345 Eigenvalues --- 0.35398 0.35411 0.35440 0.35496 0.35534 Eigenvalues --- 0.35552 0.35614 0.35741 0.35992 0.36066 Eigenvalues --- 0.36383 0.41259 0.41617 0.42332 0.42489 Eigenvalues --- 0.42890 0.43977 0.44927 0.45359 0.46272 Eigenvalues --- 0.46606 0.47074 0.47358 0.47491 0.47680 Eigenvalues --- 0.48073 0.48644 0.49463 0.49966 0.51896 Eigenvalues --- 0.53135 0.54196 0.55715 0.56501 0.61581 Eigenvalues --- 0.63801 0.66564 1.26076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.58286320D-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: 0.41348 0.58652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 0.00000 2.14417 A56 2.21162 0.00000 -0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 0.00000 2.25407 A60 2.06910 0.00000 -0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 -0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 -0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 -0.00000 0.00000 2.10154 A71 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 -0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 0.00000 0.00000 2.09984 A80 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 -0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 0.00000 2.09656 A84 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 A85 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 -0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 0.00000 0.00000 3.13489 D5 -2.80169 0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 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0.00000 0.00000 0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 -0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 -0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.319933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716871 2.570082 2 9 0 -3.569144 -1.124046 1.740374 3 9 0 -7.011473 -1.113611 -1.428648 4 8 0 -0.871650 0.275440 -1.264316 5 7 0 -2.122070 2.042589 0.714926 6 7 0 1.547887 -1.021099 0.236553 7 7 0 -1.813704 2.737686 -0.402158 8 7 0 -3.474251 3.765179 0.724593 9 7 0 8.648132 0.957592 -1.666381 10 6 0 -1.559277 -0.214785 -0.140718 11 6 0 -0.888224 -1.566556 0.262683 12 6 0 -1.431730 0.804096 1.016680 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806522 -2.523760 -0.929612 15 6 0 0.476515 -1.386713 0.873052 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518352 -0.256804 -1.770157 18 6 0 2.650207 -0.972063 1.061020 19 6 0 -5.304775 -1.125915 0.179652 20 6 0 -4.850676 -0.470463 -2.111017 21 6 0 -3.113233 2.666947 1.370244 22 6 0 2.403007 -1.318231 2.367226 23 6 0 -5.723121 -0.901922 -1.123829 24 6 0 3.945440 -0.566071 0.496041 25 6 0 -2.654863 3.758620 -0.352613 26 6 0 5.122850 -0.581246 1.259905 27 6 0 4.015309 -0.150122 -0.842157 28 6 0 6.332351 -0.190453 0.709801 29 6 0 5.219922 0.242401 -1.403883 30 6 0 6.388328 0.225267 -0.629189 31 6 0 7.633876 0.628826 -1.201114 32 1 0 -1.530540 -2.010853 1.029100 33 1 0 -0.372759 1.027416 1.169510 34 1 0 -1.852052 0.410580 1.942026 35 1 0 -0.151250 -2.114461 -1.699834 36 1 0 -1.797561 -2.688149 -1.360242 37 1 0 -0.407127 -3.488991 -0.607513 38 1 0 -1.065084 1.231409 -1.326225 39 1 0 -2.813440 0.072265 -2.525210 40 1 0 -5.990429 -1.464579 0.947116 41 1 0 -5.210733 -0.308480 -3.120717 42 1 0 -3.527654 2.296577 2.297588 43 1 0 3.086168 -1.357578 3.203589 44 1 0 -2.668036 4.520421 -1.120098 45 1 0 5.101849 -0.905916 2.294902 46 1 0 3.106824 -0.138614 -1.433630 47 1 0 7.236283 -0.207021 1.309234 48 1 0 5.262420 0.563517 -2.439280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081766 3.629482 6.201836 2.933217 0.000000 6 N 2.562413 5.334424 8.720327 3.128543 4.804540 7 N 5.937191 4.752367 6.550036 2.773704 1.351343 8 N 7.162654 4.994530 6.399295 4.786185 2.189932 9 N 9.353059 12.853055 15.797772 9.552656 11.083550 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840940 12 C 3.678124 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089022 6.382709 2.819892 5.028590 15 C 1.750357 4.145913 7.838518 3.024673 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400788 5.655310 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836206 6.109230 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143080 5.873800 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637321 11.138140 5.197245 6.608153 25 C 7.079318 5.390448 6.623937 4.017909 2.090042 26 C 4.703976 8.722169 12.439996 6.560460 7.724660 27 C 4.975927 8.071054 11.084322 4.923585 6.700739 28 C 6.078851 9.998663 13.545582 7.484105 8.744354 29 C 6.293703 9.434045 12.306356 6.093260 7.850788 30 C 6.767360 10.324084 13.490233 7.287880 8.805463 31 C 8.192128 11.714631 14.750394 8.513099 10.042332 32 H 2.768076 2.334148 6.073401 3.304698 4.108406 33 H 3.279248 3.895067 7.443584 2.595741 2.072996 34 H 3.419292 2.311740 6.348560 3.355604 2.059644 35 H 4.382082 4.949541 6.938148 2.533827 5.195793 36 H 4.783437 3.898557 5.446900 3.106344 5.176052 37 H 3.817936 4.593896 7.066404 3.849431 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937726 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872050 3.465959 6.136058 4.881241 2.131899 43 H 2.446991 6.818263 11.112133 6.188154 6.699277 44 H 8.012784 6.391737 7.120601 4.611688 3.131301 45 H 4.435237 8.691443 12.674404 7.053108 7.960842 46 H 4.906616 7.457474 10.165164 4.003544 6.059313 47 H 6.777928 10.852836 14.536727 8.520241 9.643273 48 H 7.117243 9.915336 12.429102 6.252227 8.165008 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687235 12.670890 0.000000 10 C 3.232173 2.974924 4.500667 10.387170 0.000000 11 C 2.496566 4.452530 5.943760 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431970 1.547241 13 C 4.673631 3.425574 4.414786 11.831377 1.535104 14 C 3.026743 5.382884 7.028793 10.102134 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316390 4.697881 12.930305 2.577881 17 C 5.502528 3.707319 4.733081 12.227382 2.548493 18 C 1.377410 5.985786 7.750073 6.865667 4.442679 19 C 6.853700 5.239608 5.250769 14.227876 3.868017 20 C 6.837828 4.736625 5.279762 13.581415 3.844575 21 C 6.050865 2.198907 1.324127 12.266730 3.605852 22 C 2.315013 6.473068 7.942384 7.775021 4.817372 23 C 7.398135 5.389907 5.500537 14.501209 4.333159 24 C 2.454107 6.699948 8.594404 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718765 4.127125 26 C 3.744473 7.867244 9.648218 4.833093 6.837167 27 C 2.830263 6.520001 8.595219 4.834193 5.618914 28 C 4.879039 8.727466 10.574341 3.510996 7.937364 29 C 4.215603 7.530059 9.619200 3.511841 6.911016 30 C 5.072751 8.581207 10.565707 2.592061 7.974752 31 C 6.467488 9.713001 11.701946 1.163303 9.292480 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959004 2.733402 4.160835 9.456406 2.160460 34 H 4.064226 3.303346 3.920077 11.116370 2.194224 35 H 2.798590 5.290656 7.175677 9.320287 2.832340 36 H 4.064584 5.509798 6.985933 11.067866 2.767950 37 H 3.259605 6.386872 7.987786 10.143521 3.502252 38 H 3.787306 1.919167 4.053385 9.723026 1.934201 39 H 5.276737 3.551238 4.963416 11.527750 2.709451 40 H 7.584707 6.076563 5.807843 15.066013 4.730801 41 H 7.580108 5.311261 5.864850 13.992361 4.714054 42 H 6.404370 3.228132 2.152663 12.874614 4.015817 43 H 3.358992 7.333577 8.684881 7.746745 5.836996 44 H 7.093868 2.103204 2.150176 11.876356 4.960919 45 H 4.108614 8.268908 9.891132 5.633876 7.126043 46 H 2.449199 5.792118 7.950350 5.653489 4.842511 47 H 5.845614 9.669664 11.438343 3.493412 8.914274 48 H 4.844465 7.677786 9.828028 3.495098 7.240489 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490296 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451845 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828562 20 C 4.747304 4.805848 2.442662 4.686889 6.174394 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573364 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703794 8.343268 6.612472 4.731475 27 C 5.222220 5.834041 7.068984 5.375114 4.122397 28 C 7.364120 7.833534 9.448042 7.687359 5.979005 29 C 6.584771 7.100641 8.339041 6.647902 5.508027 30 C 7.546806 8.012318 9.451809 7.708001 6.309100 31 C 8.921244 9.334589 10.751230 9.014035 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187726 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394950 7.032608 42 H 5.102080 2.874217 3.940814 6.407420 5.623993 43 H 4.948574 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036726 7.288485 6.982484 45 H 6.359821 6.873547 8.608878 6.922698 4.862770 46 H 4.569125 5.243205 6.226843 4.610556 3.714439 47 H 8.303686 8.731689 10.430344 8.664087 6.875782 48 H 7.047569 7.537452 8.590382 6.974413 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309821 6.823141 4.539402 4.998122 22 C 6.662066 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806375 1.470258 9.272540 9.174832 25 C 4.909012 4.344960 7.247172 5.582475 5.079245 26 C 9.131681 9.162800 2.511226 10.497570 10.528371 27 C 8.125574 7.591351 2.482171 9.426570 8.962048 28 C 10.328415 10.158294 3.780536 11.686695 11.536702 29 C 9.446773 8.760183 3.762194 10.730756 10.120531 30 C 10.475697 9.983813 4.273635 11.798669 11.357600 31 C 11.821386 11.201802 5.702373 13.129902 12.565843 32 H 2.737749 3.855376 4.307986 3.968568 4.822493 33 H 4.139715 4.492841 3.626019 5.471877 5.749543 34 H 2.893114 4.123379 4.791473 4.169901 5.118118 35 H 4.555166 3.846195 4.095797 5.573914 4.995638 36 H 3.354998 3.006758 5.346972 4.136713 3.847506 37 H 4.532972 4.634490 4.297234 5.494607 5.578276 38 H 4.023926 2.903511 4.935344 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148590 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709086 4.802748 7.097822 4.399689 5.370540 43 H 7.580685 8.340836 2.220199 8.922208 9.592992 44 H 5.795695 4.895660 7.950369 6.365756 5.536674 45 H 9.252860 9.552692 2.745430 10.621700 10.892864 46 H 7.366163 6.634771 2.669534 8.621626 7.993171 47 H 11.257995 11.186925 4.656070 12.625310 12.564318 48 H 9.788213 8.844355 4.629661 11.017195 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076292 8.854081 0.000000 24 C 7.812906 2.538933 9.809070 0.000000 25 C 2.090476 7.665116 5.632907 7.936446 0.000000 26 C 8.854151 3.027681 11.109460 1.403571 9.051379 27 C 7.977888 3.776790 9.771467 1.403093 7.746555 28 C 9.890398 4.411200 12.214859 2.425722 9.873901 29 C 9.111294 4.959017 11.006276 2.426447 8.687992 30 C 10.011952 5.219547 12.173842 2.803580 9.712898 31 C 11.236822 6.624657 13.444648 4.232337 10.787666 32 H 4.950061 4.212256 4.841753 5.688400 6.038216 33 H 3.199774 3.826417 6.132547 4.651839 3.870960 34 H 2.647395 4.612496 5.109530 6.054390 4.137541 35 H 6.407853 4.868182 5.731299 4.899209 6.525042 36 H 6.153340 5.780612 4.319319 6.397739 6.581118 37 H 7.009287 4.632292 5.934585 5.357811 7.592441 38 H 3.677857 5.671852 5.127317 5.626450 3.140401 39 H 4.690076 7.285652 3.373301 7.430874 4.281885 40 H 5.052406 8.513983 2.162603 9.986605 6.332228 41 H 5.781124 9.439606 2.145292 9.847984 5.544022 42 H 1.081150 6.945821 5.172675 8.202893 3.150063 43 H 7.615151 1.080629 9.825362 2.948838 8.472396 44 H 3.136140 8.483324 6.223774 8.498375 1.081456 45 H 9.005993 2.731113 11.351991 2.165336 9.430473 46 H 7.377126 4.041456 8.868289 2.147004 7.039466 47 H 10.741316 5.070965 13.204122 3.408789 10.785305 48 H 9.438667 5.900824 11.160647 3.409767 8.788984 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077181 7.520990 8.393963 33 H 5.726926 4.968756 6.830303 6.206181 7.042092 34 H 7.078013 6.518588 8.298438 7.825357 8.634197 35 H 6.239145 4.685557 7.179500 5.872978 7.027567 36 H 7.693913 6.363918 8.753230 7.604939 8.719589 37 H 6.520957 5.546264 7.618152 6.798616 7.744314 38 H 6.947252 5.287092 7.803149 6.362819 7.553247 39 H 8.816964 7.036613 9.704628 8.113028 9.396321 40 H 11.152716 10.249102 12.390747 11.580715 12.592615 41 H 11.227073 9.504565 12.162630 10.585346 11.875640 42 H 9.175504 8.528811 10.292040 9.718056 10.544338 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611937 8.158329 10.322201 8.977855 10.035292 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359721 3.254420 0.000000 34 H 9.995489 2.607708 1.779207 0.000000 35 H 8.269373 3.059453 4.260704 4.746757 0.000000 36 H 9.998983 2.497796 4.715415 4.528804 1.776171 37 H 9.053537 2.474964 4.853548 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314896 4.529922 4.582021 3.542636 40 H 13.950589 4.493968 6.149611 4.651046 6.443967 41 H 13.021037 5.801972 6.602777 6.117936 5.556874 42 H 11.815332 4.914416 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667960 5.394807 5.924298 44 H 11.012742 6.969253 4.765678 5.189723 7.119829 45 H 4.581346 6.841909 5.914018 7.086214 6.709213 46 H 4.597525 5.574536 4.499274 6.023879 3.819670 47 H 2.675550 8.954857 7.709790 9.131248 8.201735 48 H 2.676028 8.049928 6.707742 8.356731 6.084913 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186800 4.508975 5.358829 4.694181 43 H 6.815408 5.592006 6.667456 8.346793 9.353488 44 H 7.264907 8.338174 3.664634 4.667073 7.150657 45 H 8.008639 6.741298 7.464033 9.318911 11.187817 46 H 5.527975 4.924972 4.392416 6.023748 9.496639 47 H 9.741275 8.536215 8.827651 10.760013 13.291294 48 H 7.847356 7.205689 6.459278 8.091243 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812578 4.167134 9.292794 0.000000 45 H 11.663413 9.204580 2.256696 10.073653 0.000000 46 H 8.488632 7.991774 4.794799 7.426569 4.297770 47 H 13.212228 11.095367 4.704871 11.240369 2.452714 48 H 10.531461 10.134437 6.345758 8.960439 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797600094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3136 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 788. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1286 574. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000559 -0.000003085 -0.000002157 2 9 0.000000405 -0.000002207 -0.000000474 3 9 -0.000000235 0.000001484 0.000000274 4 8 -0.000000287 0.000001415 0.000000587 5 7 0.000000115 -0.000001019 0.000003020 6 7 0.000000099 -0.000000277 -0.000001443 7 7 -0.000000149 0.000000425 0.000003697 8 7 0.000000080 -0.000000982 0.000005320 9 7 -0.000000379 0.000002221 -0.000000574 10 6 0.000000033 0.000000093 0.000000193 11 6 0.000000099 -0.000000342 -0.000001550 12 6 0.000000198 -0.000001289 0.000001384 13 6 -0.000000063 0.000000480 0.000000138 14 6 -0.000000100 0.000001056 -0.000002753 15 6 0.000000225 -0.000001078 -0.000001607 16 6 0.000000057 -0.000000727 -0.000000065 17 6 -0.000000388 0.000001982 0.000000514 18 6 0.000000197 -0.000001206 -0.000001667 19 6 0.000000106 -0.000000388 -0.000000093 20 6 -0.000000457 0.000002344 0.000000595 21 6 0.000000176 -0.000001686 0.000003956 22 6 0.000000582 -0.000002792 -0.000001945 23 6 -0.000000222 0.000001171 0.000000163 24 6 0.000000149 -0.000000496 -0.000001402 25 6 -0.000000235 0.000000332 0.000005211 26 6 0.000000277 -0.000001397 -0.000001660 27 6 -0.000000181 0.000001101 -0.000000936 28 6 0.000000164 -0.000000720 -0.000001374 29 6 -0.000000359 0.000001804 -0.000000733 30 6 -0.000000170 0.000000917 -0.000000981 31 6 -0.000000207 0.000001641 -0.000000778 32 1 0.000000274 -0.000001294 -0.000001980 33 1 0.000000212 -0.000001429 0.000001415 34 1 0.000000401 -0.000002402 0.000000985 35 1 -0.000000298 0.000002002 -0.000002384 36 1 -0.000000208 0.000001554 -0.000002720 37 1 -0.000000033 0.000000698 -0.000003970 38 1 -0.000000319 0.000001538 0.000001817 39 1 -0.000000516 0.000002906 0.000000789 40 1 0.000000235 -0.000001328 -0.000000383 41 1 -0.000000646 0.000003551 0.000000839 42 1 0.000000429 -0.000002873 0.000003592 43 1 0.000000729 -0.000003759 -0.000002153 44 1 -0.000000358 0.000001222 0.000006068 45 1 0.000000515 -0.000002624 -0.000002063 46 1 -0.000000282 0.000001785 -0.000000705 47 1 0.000000300 -0.000001382 -0.000001671 48 1 -0.000000525 0.000003057 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001649 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 0.000000020 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 33 DE= 1.50D-11 DEPred=-4.32D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00240 0.00279 0.00344 0.00515 Eigenvalues --- 0.00620 0.00978 0.01319 0.01428 0.01484 Eigenvalues --- 0.01794 0.01872 0.01944 0.02049 0.02063 Eigenvalues --- 0.02124 0.02131 0.02157 0.02162 0.02172 Eigenvalues --- 0.02172 0.02188 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02286 0.02456 Eigenvalues --- 0.02505 0.02597 0.02899 0.03883 0.04796 Eigenvalues --- 0.04799 0.04902 0.05503 0.05596 0.05687 Eigenvalues --- 0.05752 0.05892 0.06192 0.06595 0.06867 Eigenvalues --- 0.07322 0.08113 0.08639 0.09331 0.12473 Eigenvalues --- 0.14672 0.15210 0.15652 0.15968 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16019 0.16088 0.16130 0.16897 0.17242 Eigenvalues --- 0.18035 0.18680 0.20026 0.21972 0.22010 Eigenvalues --- 0.22660 0.22726 0.23348 0.23741 0.24122 Eigenvalues --- 0.24241 0.24541 0.24768 0.24940 0.25014 Eigenvalues --- 0.25054 0.25566 0.25877 0.26497 0.26811 Eigenvalues --- 0.27206 0.28306 0.29225 0.29645 0.30767 Eigenvalues --- 0.31923 0.32775 0.33713 0.34444 0.34490 Eigenvalues --- 0.34500 0.34553 0.34812 0.35007 0.35333 Eigenvalues --- 0.35397 0.35410 0.35437 0.35498 0.35537 Eigenvalues --- 0.35547 0.35613 0.35726 0.35990 0.36083 Eigenvalues --- 0.36398 0.41255 0.41618 0.42311 0.42403 Eigenvalues --- 0.42896 0.43864 0.44942 0.45347 0.46259 Eigenvalues --- 0.46616 0.47099 0.47364 0.47499 0.47729 Eigenvalues --- 0.48075 0.48643 0.49404 0.49844 0.51867 Eigenvalues --- 0.53127 0.54125 0.55693 0.56503 0.61602 Eigenvalues --- 0.63876 0.66581 1.26142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.35799320D-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: 0.63834 0.36166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.221036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716891 2.570077 2 9 0 -3.569141 -1.124038 1.740379 3 9 0 -7.011479 -1.113601 -1.428633 4 8 0 -0.871651 0.275428 -1.264325 5 7 0 -2.122057 2.042587 0.714917 6 7 0 1.547884 -1.021104 0.236553 7 7 0 -1.813693 2.737679 -0.402172 8 7 0 -3.474228 3.765186 0.724584 9 7 0 8.648122 0.957625 -1.666368 10 6 0 -1.559276 -0.214792 -0.140722 11 6 0 -0.888226 -1.566563 0.262681 12 6 0 -1.431722 0.804092 1.016672 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806527 -2.523770 -0.929612 15 6 0 0.476513 -1.386723 0.873050 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518357 -0.256809 -1.770155 18 6 0 2.650204 -0.972071 1.061019 19 6 0 -5.304777 -1.125906 0.179662 20 6 0 -4.850682 -0.470465 -2.111011 21 6 0 -3.113213 2.666954 1.370238 22 6 0 2.403006 -1.318248 2.367223 23 6 0 -5.723126 -0.901916 -1.123818 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654846 3.758619 -0.352626 26 6 0 5.122846 -0.581252 1.259905 27 6 0 4.015302 -0.150109 -0.842152 28 6 0 6.332346 -0.190451 0.709804 29 6 0 5.219914 0.242422 -1.403875 30 6 0 6.388321 0.225283 -0.629181 31 6 0 7.633868 0.628851 -1.201103 32 1 0 -1.530544 -2.010858 1.029098 33 1 0 -0.372749 1.027409 1.169498 34 1 0 -1.852043 0.410581 1.942020 35 1 0 -0.151253 -2.114474 -1.699835 36 1 0 -1.797567 -2.688155 -1.360244 37 1 0 -0.407137 -3.489002 -0.607512 38 1 0 -1.065082 1.231397 -1.326236 39 1 0 -2.813445 0.072254 -2.525212 40 1 0 -5.990430 -1.464564 0.947130 41 1 0 -5.210742 -0.308484 -3.120710 42 1 0 -3.527631 2.296590 2.297585 43 1 0 3.086167 -1.357598 3.203585 44 1 0 -2.668019 4.520416 -1.120114 45 1 0 5.101847 -0.905933 2.294899 46 1 0 3.106817 -0.138598 -1.433623 47 1 0 7.236278 -0.207022 1.309236 48 1 0 5.262411 0.563549 -2.439268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615405 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804530 7 N 5.937201 4.752366 6.550035 2.773704 1.351343 8 N 7.162662 4.994532 6.399301 4.786186 2.189932 9 N 9.353059 12.853045 15.797772 9.552650 11.083520 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840940 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089027 6.382714 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655301 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836208 6.109235 4.205344 1.342262 22 C 1.712383 6.008093 10.152976 5.143085 5.873800 23 C 7.497422 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637314 11.138140 5.197244 6.608138 25 C 7.079327 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722162 12.439996 6.560460 7.724647 27 C 4.975926 8.071046 11.084322 4.923579 6.700714 28 C 6.078850 9.998655 13.545582 7.484104 8.744337 29 C 6.293703 9.434036 12.306356 6.093254 7.850759 30 C 6.767359 10.324076 13.490233 7.287875 8.805438 31 C 8.192128 11.714621 14.750394 8.513094 10.042304 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279258 3.895067 7.443584 2.595742 2.072996 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949545 6.938156 2.533826 5.195792 36 H 4.783434 3.898564 5.446906 3.106339 5.176052 37 H 3.817929 4.593900 7.066407 3.849429 5.940391 38 H 5.212336 4.606790 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872055 3.465963 6.136066 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188160 6.699279 44 H 8.012794 6.391737 7.120602 4.611688 3.131302 45 H 4.435236 8.691438 12.674403 7.053111 7.960836 46 H 4.906616 7.457466 10.165165 4.003535 6.059284 47 H 6.777927 10.852828 14.536726 8.520241 9.643257 48 H 7.117243 9.915326 12.429102 6.252217 8.164974 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954736 2.254490 0.000000 9 N 7.612480 10.687205 12.670849 0.000000 10 C 3.232169 2.974923 4.500669 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580221 2.428534 3.609047 10.431948 1.547241 13 C 4.673629 3.425574 4.414790 11.831372 1.535104 14 C 3.026747 5.382882 7.028795 10.102144 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522931 4.316389 4.697885 12.930299 2.577881 17 C 5.502528 3.707319 4.733087 12.227380 2.548493 18 C 1.377410 5.985779 7.750062 6.865667 4.442677 19 C 6.853699 5.239607 5.250774 14.227871 3.868017 20 C 6.837829 4.736625 5.279769 13.581416 3.844575 21 C 6.050854 2.198907 1.324127 12.266694 3.605854 22 C 2.315013 6.473071 7.942382 7.775020 4.817373 23 C 7.398135 5.389906 5.500543 14.501208 4.333159 24 C 2.454107 6.699935 8.594384 5.395640 5.552541 25 C 6.391856 1.323749 1.353444 11.718728 4.127126 26 C 3.744473 7.867235 9.648200 4.833093 6.837163 27 C 2.830263 6.519976 8.595188 4.834193 5.618906 28 C 4.879040 8.727450 10.574317 3.510996 7.937360 29 C 4.215603 7.530030 9.619164 3.511841 6.911007 30 C 5.072752 8.581183 10.565674 2.592061 7.974745 31 C 6.467488 9.712974 11.701909 1.163303 9.292472 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958991 2.733403 4.160834 9.456380 2.160460 34 H 4.064215 3.303346 3.920077 11.116348 2.194224 35 H 2.798593 5.290654 7.175679 9.320296 2.832340 36 H 4.064586 5.509795 6.985937 11.067874 2.767949 37 H 3.259612 6.386871 7.987788 10.143539 3.502252 38 H 3.787303 1.919166 4.053385 9.723013 1.934201 39 H 5.276738 3.551238 4.963422 11.527750 2.709451 40 H 7.584706 6.076561 5.807847 15.066008 4.730802 41 H 7.580110 5.311261 5.864857 13.992364 4.714054 42 H 6.404358 3.228132 2.152663 12.874576 4.015820 43 H 3.358992 7.333581 8.684880 7.746744 5.836997 44 H 7.093859 2.103204 2.150176 11.876318 4.960919 45 H 4.108614 8.268905 9.891122 5.633876 7.126042 46 H 2.449199 5.792088 7.950317 5.653489 4.842502 47 H 5.845615 9.669652 11.438321 3.493412 8.914270 48 H 4.844466 7.677750 9.827985 3.495098 7.240479 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451836 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632319 6.128109 5.437428 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573350 7.050610 5.333500 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172381 6.703783 8.343266 6.612475 4.731475 27 C 5.222221 5.834021 7.068980 5.375123 4.122398 28 C 7.364121 7.833520 9.448039 7.687364 5.979005 29 C 6.584772 7.100619 8.339036 6.647912 5.508027 30 C 7.546806 8.012299 9.451805 7.708008 6.309100 31 C 8.921245 9.334568 10.751225 9.014044 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631539 5.712858 3.427753 5.394952 7.032609 42 H 5.102083 2.874217 3.940819 6.407424 5.623990 43 H 4.948574 5.465054 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359821 6.873542 8.608877 6.922698 4.862770 46 H 4.569125 5.243181 6.226838 4.610568 3.714439 47 H 8.303687 8.731677 10.430341 8.664091 6.875782 48 H 7.047570 7.537426 8.590376 6.974425 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309826 6.823129 4.539406 4.998128 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806375 1.470258 9.272537 9.174833 25 C 4.909013 4.344963 7.247164 5.582476 5.079248 26 C 9.131677 9.162801 2.511226 10.497567 10.528372 27 C 8.125569 7.591350 2.482171 9.426567 8.962048 28 C 10.328410 10.158294 3.780536 11.686692 11.536703 29 C 9.446767 8.760181 3.762194 10.730752 10.120532 30 C 10.475692 9.983812 4.273635 11.798665 11.357600 31 C 11.821380 11.201800 5.702373 13.129898 12.565843 32 H 2.737748 3.855373 4.307987 3.968567 4.822490 33 H 4.139715 4.492842 3.626008 5.471877 5.749543 34 H 2.893114 4.123379 4.791463 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355005 3.006757 5.346974 4.136721 3.847508 37 H 4.532975 4.634490 4.297239 5.494611 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802754 7.097809 4.399696 5.370547 43 H 7.580682 8.340837 2.220199 8.922205 9.592993 44 H 5.795695 4.895663 7.950363 6.365757 5.536676 45 H 9.252856 9.552693 2.745430 10.621696 10.892865 46 H 7.366157 6.634769 2.669534 8.621623 7.993171 47 H 11.257990 11.186926 4.656070 12.625306 12.564319 48 H 9.788207 8.844353 4.629661 11.017191 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076298 8.854079 0.000000 24 C 7.812886 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632909 7.936429 0.000000 26 C 8.854133 3.027681 11.109459 1.403571 9.051366 27 C 7.977859 3.776789 9.771466 1.403093 7.746527 28 C 9.890375 4.411200 12.214858 2.425722 9.873881 29 C 9.111260 4.959017 11.006275 2.426447 8.687958 30 C 10.011922 5.219547 12.173841 2.803580 9.712869 31 C 11.236788 6.624656 13.444646 4.232337 10.787632 32 H 4.950065 4.212255 4.841751 5.688401 6.038218 33 H 3.199772 3.826417 6.132547 4.651822 3.870960 34 H 2.647395 4.612493 5.109530 6.054376 4.137541 35 H 6.407855 4.868180 5.731306 4.899213 6.525042 36 H 6.153345 5.780611 4.319324 6.397743 6.581118 37 H 7.009289 4.632291 5.934588 5.357820 7.592442 38 H 3.677857 5.671858 5.127316 5.626445 3.140401 39 H 4.690081 7.285655 3.373301 7.430875 4.281889 40 H 5.052410 8.513979 2.162603 9.986601 6.332229 41 H 5.781130 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945816 5.172683 8.202873 3.150063 43 H 7.615149 1.080629 9.825361 2.948838 8.472399 44 H 3.136140 8.483326 6.223775 8.498359 1.081456 45 H 9.005982 2.731113 11.351990 2.165336 9.430468 46 H 7.377095 4.041455 8.868288 2.147004 7.039433 47 H 10.741295 5.070965 13.204121 3.408790 10.785288 48 H 9.438629 5.900823 11.160646 3.409767 8.788942 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141691 8.077181 7.520991 8.393964 33 H 5.726913 4.968730 6.830286 6.206153 7.042069 34 H 7.078001 6.518568 8.298423 7.825335 8.634177 35 H 6.239147 4.685566 7.179504 5.872988 7.027574 36 H 7.693916 6.363925 8.753234 7.604948 8.719596 37 H 6.520964 5.546280 7.618161 6.798634 7.744329 38 H 6.947250 5.287079 7.803144 6.362805 7.553236 39 H 8.816966 7.036613 9.704629 8.113027 9.396321 40 H 11.152712 10.249098 12.390743 11.580710 12.592610 41 H 11.227076 9.504567 12.162633 10.585349 11.875643 42 H 9.175484 8.528783 10.292015 9.718023 10.544306 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611925 8.158300 10.322182 8.977820 10.035262 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359696 3.254422 0.000000 34 H 9.995468 2.607711 1.779207 0.000000 35 H 8.269382 3.059453 4.260700 4.746757 0.000000 36 H 9.998991 2.497797 4.715413 4.528806 1.776171 37 H 9.053553 2.474963 4.853547 4.877972 1.774253 38 H 8.720691 4.034410 2.598005 3.460426 3.488482 39 H 10.545587 4.314893 4.529923 4.582021 3.542639 40 H 13.950584 4.493968 6.149611 4.651046 6.443974 41 H 13.021040 5.801969 6.602777 6.117936 5.556880 42 H 11.815297 4.914420 3.582831 2.547754 6.843741 43 H 6.635424 5.144819 4.667962 5.394805 5.924296 44 H 11.012707 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841909 5.914012 7.086206 6.709212 46 H 4.597525 5.574537 4.499244 6.023858 3.819682 47 H 2.675550 8.954857 7.709776 9.131234 8.201738 48 H 2.676028 8.049929 6.707711 8.356706 6.084925 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939762 6.139090 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358835 4.694187 43 H 6.815407 5.592004 6.667462 8.346797 9.353483 44 H 7.264906 8.338173 3.664634 4.667076 7.150658 45 H 8.008639 6.741300 7.464035 9.318914 11.187813 46 H 5.527984 4.924991 4.392398 6.023747 9.496635 47 H 9.741279 8.536223 8.827647 10.760015 13.291289 48 H 7.847366 7.205710 6.459259 8.091242 11.925073 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812581 4.167134 9.292798 0.000000 45 H 11.663415 9.204567 2.256696 10.073649 0.000000 46 H 8.488634 7.991743 4.794799 7.426536 4.297770 47 H 13.212230 11.095344 4.704871 11.240353 2.452714 48 H 10.531463 10.134399 6.345757 8.960395 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800522016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3215 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2545 2089. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000605 -0.000003073 -0.000002092 2 9 0.000000404 -0.000002210 -0.000000480 3 9 -0.000000265 0.000001479 0.000000255 4 8 -0.000000262 0.000001464 0.000000630 5 7 0.000000074 -0.000000942 0.000003000 6 7 0.000000071 -0.000000258 -0.000001448 7 7 -0.000000140 0.000000408 0.000003772 8 7 0.000000040 -0.000001016 0.000005345 9 7 -0.000000376 0.000002208 -0.000000578 10 6 -0.000000036 0.000000117 0.000000170 11 6 0.000000124 -0.000000393 -0.000001583 12 6 0.000000201 -0.000001285 0.000001361 13 6 -0.000000086 0.000000447 0.000000212 14 6 -0.000000127 0.000001064 -0.000002740 15 6 0.000000210 -0.000001038 -0.000001649 16 6 0.000000134 -0.000000691 -0.000000154 17 6 -0.000000365 0.000001992 0.000000546 18 6 0.000000272 -0.000001235 -0.000001605 19 6 0.000000071 -0.000000396 -0.000000121 20 6 -0.000000419 0.000002360 0.000000567 21 6 0.000000213 -0.000001736 0.000003935 22 6 0.000000526 -0.000002764 -0.000001973 23 6 -0.000000220 0.000001143 0.000000248 24 6 0.000000121 -0.000000503 -0.000001405 25 6 -0.000000189 0.000000324 0.000005157 26 6 0.000000289 -0.000001375 -0.000001668 27 6 -0.000000168 0.000001093 -0.000000915 28 6 0.000000161 -0.000000679 -0.000001484 29 6 -0.000000277 0.000001802 -0.000000697 30 6 -0.000000134 0.000000906 -0.000000976 31 6 -0.000000296 0.000001626 -0.000000735 32 1 0.000000278 -0.000001298 -0.000001971 33 1 0.000000224 -0.000001438 0.000001413 34 1 0.000000399 -0.000002398 0.000000985 35 1 -0.000000297 0.000001998 -0.000002387 36 1 -0.000000206 0.000001546 -0.000002726 37 1 -0.000000025 0.000000685 -0.000003976 38 1 -0.000000317 0.000001528 0.000001803 39 1 -0.000000537 0.000002914 0.000000789 40 1 0.000000245 -0.000001332 -0.000000380 41 1 -0.000000649 0.000003553 0.000000837 42 1 0.000000423 -0.000002875 0.000003586 43 1 0.000000711 -0.000003768 -0.000002170 44 1 -0.000000363 0.000001239 0.000006069 45 1 0.000000513 -0.000002619 -0.000002051 46 1 -0.000000303 0.000001774 -0.000000718 47 1 0.000000279 -0.000001382 -0.000001670 48 1 -0.000000529 0.000003033 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001649 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 0.000000011 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 34 DE= -6.09D-11 DEPred=-3.22D-12 R= 1.89D+01 Trust test= 1.89D+01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00215 0.00246 0.00348 0.00513 Eigenvalues --- 0.00613 0.00979 0.01321 0.01425 0.01488 Eigenvalues --- 0.01794 0.01874 0.01943 0.02049 0.02063 Eigenvalues --- 0.02124 0.02131 0.02157 0.02161 0.02172 Eigenvalues --- 0.02173 0.02188 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02287 0.02458 Eigenvalues --- 0.02506 0.02603 0.02916 0.03883 0.04810 Eigenvalues --- 0.04830 0.04917 0.05503 0.05599 0.05687 Eigenvalues --- 0.05761 0.05898 0.06201 0.06613 0.06885 Eigenvalues --- 0.07321 0.08143 0.08649 0.09338 0.12463 Eigenvalues --- 0.14686 0.15329 0.15685 0.15967 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16019 0.16089 0.16128 0.16882 0.17252 Eigenvalues --- 0.18049 0.18768 0.19989 0.21975 0.22102 Eigenvalues --- 0.22713 0.22790 0.23356 0.23761 0.24121 Eigenvalues --- 0.24236 0.24554 0.24757 0.24941 0.25012 Eigenvalues --- 0.25063 0.25548 0.25877 0.26587 0.26817 Eigenvalues --- 0.27248 0.28352 0.29188 0.29636 0.30956 Eigenvalues --- 0.31970 0.32813 0.33616 0.34446 0.34493 Eigenvalues --- 0.34510 0.34553 0.34805 0.34995 0.35343 Eigenvalues --- 0.35398 0.35414 0.35443 0.35497 0.35536 Eigenvalues --- 0.35555 0.35614 0.35739 0.35991 0.36087 Eigenvalues --- 0.36340 0.41243 0.41611 0.42342 0.42479 Eigenvalues --- 0.42902 0.44008 0.44992 0.45367 0.46251 Eigenvalues --- 0.46610 0.47107 0.47374 0.47496 0.47710 Eigenvalues --- 0.48081 0.48632 0.49426 0.49896 0.51919 Eigenvalues --- 0.53134 0.54226 0.55711 0.56515 0.61510 Eigenvalues --- 0.63862 0.66579 1.26159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.24556789D-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: 0.72015 0.27985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.285260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716877 2.570081 2 9 0 -3.569143 -1.124043 1.740376 3 9 0 -7.011475 -1.113608 -1.428643 4 8 0 -0.871650 0.275436 -1.264319 5 7 0 -2.122066 2.042588 0.714923 6 7 0 1.547886 -1.021101 0.236553 7 7 0 -1.813700 2.737684 -0.402164 8 7 0 -3.474243 3.765181 0.724589 9 7 0 8.648128 0.957604 -1.666377 10 6 0 -1.559276 -0.214788 -0.140719 11 6 0 -0.888225 -1.566558 0.262683 12 6 0 -1.431728 0.804095 1.016677 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806523 -2.523764 -0.929611 15 6 0 0.476514 -1.386716 0.873052 16 6 0 -3.968857 -0.899538 0.467973 17 6 0 -3.518354 -0.256806 -1.770156 18 6 0 2.650206 -0.972066 1.061020 19 6 0 -5.304776 -1.125912 0.179655 20 6 0 -4.850678 -0.470464 -2.111015 21 6 0 -3.113226 2.666949 1.370241 22 6 0 2.403007 -1.318236 2.367226 23 6 0 -5.723123 -0.901920 -1.123825 24 6 0 3.945439 -0.566071 0.496041 25 6 0 -2.654857 3.758620 -0.352618 26 6 0 5.122849 -0.581250 1.259904 27 6 0 4.015306 -0.150115 -0.842155 28 6 0 6.332350 -0.190455 0.709801 29 6 0 5.219919 0.242411 -1.403880 30 6 0 6.388326 0.225273 -0.629186 31 6 0 7.633873 0.628835 -1.201110 32 1 0 -1.530541 -2.010855 1.029100 33 1 0 -0.372756 1.027414 1.169506 34 1 0 -1.852049 0.410581 1.942024 35 1 0 -0.151251 -2.114466 -1.699834 36 1 0 -1.797563 -2.688152 -1.360242 37 1 0 -0.407131 -3.488995 -0.607511 38 1 0 -1.065083 1.231404 -1.326229 39 1 0 -2.813441 0.072261 -2.525211 40 1 0 -5.990430 -1.464574 0.947121 41 1 0 -5.210736 -0.308482 -3.120715 42 1 0 -3.527647 2.296582 2.297586 43 1 0 3.086168 -1.357583 3.203588 44 1 0 -2.668030 4.520419 -1.120104 45 1 0 5.101849 -0.905926 2.294900 46 1 0 3.106821 -0.138604 -1.433626 47 1 0 7.236282 -0.207025 1.309233 48 1 0 5.262416 0.563533 -2.439275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081768 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334423 8.720327 3.128543 4.804537 7 N 5.937194 4.752366 6.550036 2.773704 1.351343 8 N 7.162656 4.994531 6.399296 4.786185 2.189932 9 N 9.353059 12.853051 15.797772 9.552653 11.083540 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678127 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914320 4.089024 6.382711 2.819892 5.028590 15 C 1.750356 4.145913 7.838518 3.024674 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400788 5.655307 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965118 3.836207 6.109231 4.205343 1.342262 22 C 1.712383 6.008096 10.152978 5.143081 5.873800 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637319 11.138140 5.197244 6.608148 25 C 7.079321 5.390448 6.623937 4.017910 2.090042 26 C 4.703976 8.722167 12.439996 6.560460 7.724657 27 C 4.975926 8.071051 11.084321 4.923582 6.700729 28 C 6.078850 9.998661 13.545582 7.484104 8.744349 29 C 6.293703 9.434042 12.306356 6.093257 7.850777 30 C 6.767360 10.324082 13.490233 7.287878 8.805454 31 C 8.192128 11.714627 14.750393 8.513097 10.042322 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595741 2.072996 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949542 6.938151 2.533827 5.195793 36 H 4.783436 3.898559 5.446902 3.106343 5.176052 37 H 3.817933 4.593897 7.066405 3.849430 5.940391 38 H 5.212330 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465960 6.136060 4.881241 2.131899 43 H 2.446991 6.818262 11.112132 6.188156 6.699278 44 H 8.012787 6.391737 7.120602 4.611688 3.131301 45 H 4.435236 8.691442 12.674404 7.053109 7.960842 46 H 4.906616 7.457471 10.165164 4.003539 6.059300 47 H 6.777928 10.852834 14.536727 8.520241 9.643269 48 H 7.117243 9.915332 12.429101 6.252222 8.164994 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687224 12.670876 0.000000 10 C 3.232171 2.974924 4.500668 10.387167 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580227 2.428534 3.609047 10.431962 1.547241 13 C 4.673630 3.425574 4.414787 11.831375 1.535104 14 C 3.026744 5.382884 7.028793 10.102138 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316390 4.697883 12.930303 2.577881 17 C 5.502528 3.707319 4.733083 12.227381 2.548493 18 C 1.377410 5.985783 7.750069 6.865667 4.442678 19 C 6.853700 5.239608 5.250770 14.227874 3.868017 20 C 6.837828 4.736625 5.279764 13.581415 3.844575 21 C 6.050862 2.198907 1.324127 12.266718 3.605852 22 C 2.315013 6.473069 7.942383 7.775020 4.817372 23 C 7.398135 5.389907 5.500539 14.501208 4.333159 24 C 2.454107 6.699943 8.594397 5.395640 5.552544 25 C 6.391862 1.323749 1.353444 11.718751 4.127126 26 C 3.744473 7.867242 9.648213 4.833093 6.837166 27 C 2.830263 6.519991 8.595206 4.834193 5.618911 28 C 4.879039 8.727461 10.574334 3.510996 7.937363 29 C 4.215603 7.530047 9.619186 3.511841 6.911012 30 C 5.072752 8.581199 10.565696 2.592061 7.974750 31 C 6.467488 9.712991 11.701933 1.163303 9.292477 32 H 3.329333 4.967626 6.101909 10.939956 2.143632 33 H 2.959000 2.733402 4.160835 9.456397 2.160460 34 H 4.064222 3.303346 3.920077 11.116363 2.194224 35 H 2.798590 5.290656 7.175678 9.320290 2.832340 36 H 4.064584 5.509797 6.985934 11.067869 2.767950 37 H 3.259607 6.386872 7.987787 10.143528 3.502252 38 H 3.787305 1.919167 4.053385 9.723021 1.934201 39 H 5.276737 3.551238 4.963418 11.527749 2.709451 40 H 7.584707 6.076562 5.807844 15.066011 4.730802 41 H 7.580108 5.311261 5.864852 13.992361 4.714054 42 H 6.404366 3.228132 2.152663 12.874601 4.015818 43 H 3.358992 7.333578 8.684880 7.746745 5.836996 44 H 7.093865 2.103204 2.150176 11.876342 4.960919 45 H 4.108614 8.268909 9.891131 5.633876 7.126044 46 H 2.449199 5.792104 7.950336 5.653489 4.842507 47 H 5.845614 9.669662 11.438338 3.493412 8.914273 48 H 4.844466 7.677771 9.828011 3.495098 7.240485 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451842 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941632 5.573359 7.050611 5.333497 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703791 8.343268 6.612473 4.731475 27 C 5.222221 5.834033 7.068982 5.375118 4.122398 28 C 7.364120 7.833530 9.448041 7.687361 5.979005 29 C 6.584772 7.100632 8.339039 6.647907 5.508027 30 C 7.546806 8.012311 9.451807 7.708003 6.309100 31 C 8.921244 9.334582 10.751228 9.014039 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763580 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359821 6.873547 8.608878 6.922697 4.862770 46 H 4.569125 5.243194 6.226841 4.610562 3.714439 47 H 8.303686 8.731686 10.430344 8.664088 6.875782 48 H 7.047570 7.537441 8.590379 6.974418 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309822 6.823137 4.539403 4.998124 22 C 6.662065 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806375 1.470258 9.272539 9.174832 25 C 4.909012 4.344961 7.247169 5.582475 5.079246 26 C 9.131680 9.162800 2.511226 10.497569 10.528371 27 C 8.125572 7.591350 2.482171 9.426569 8.962047 28 C 10.328414 10.158294 3.780536 11.686694 11.536702 29 C 9.446771 8.760182 3.762194 10.730754 10.120531 30 C 10.475695 9.983812 4.273635 11.798667 11.357599 31 C 11.821384 11.201801 5.702373 13.129901 12.565843 32 H 2.737749 3.855375 4.307986 3.968568 4.822492 33 H 4.139715 4.492841 3.626015 5.471877 5.749543 34 H 2.893114 4.123379 4.791470 4.169901 5.118118 35 H 4.555168 3.846197 4.095797 5.573916 4.995641 36 H 3.355000 3.006758 5.346972 4.136716 3.847506 37 H 4.532973 4.634490 4.297236 5.494609 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709088 4.802750 7.097818 4.399691 5.370541 43 H 7.580684 8.340836 2.220199 8.922207 9.592992 44 H 5.795695 4.895661 7.950367 6.365757 5.536675 45 H 9.252859 9.552692 2.745430 10.621699 10.892864 46 H 7.366160 6.634769 2.669534 8.621624 7.993170 47 H 11.257994 11.186926 4.656070 12.625309 12.564318 48 H 9.788210 8.844353 4.629661 11.017193 10.171114 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076294 8.854080 0.000000 24 C 7.812899 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632908 7.936440 0.000000 26 C 8.854146 3.027681 11.109460 1.403571 9.051376 27 C 7.977877 3.776789 9.771466 1.403093 7.746543 28 C 9.890391 4.411200 12.214859 2.425722 9.873895 29 C 9.111281 4.959017 11.006275 2.426447 8.687979 30 C 10.011942 5.219547 12.173842 2.803580 9.712888 31 C 11.236810 6.624657 13.444647 4.232337 10.787654 32 H 4.950062 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826417 6.132547 4.651833 3.870960 34 H 2.647395 4.612495 5.109530 6.054385 4.137541 35 H 6.407854 4.868181 5.731301 4.899210 6.525042 36 H 6.153342 5.780612 4.319321 6.397741 6.581119 37 H 7.009287 4.632292 5.934586 5.357814 7.592442 38 H 3.677857 5.671854 5.127316 5.626448 3.140401 39 H 4.690077 7.285653 3.373301 7.430874 4.281886 40 H 5.052407 8.513982 2.162603 9.986604 6.332228 41 H 5.781126 9.439606 2.145292 9.847985 5.544023 42 H 1.081150 6.945820 5.172677 8.202887 3.150063 43 H 7.615150 1.080629 9.825362 2.948838 8.472397 44 H 3.136140 8.483324 6.223775 8.498369 1.081456 45 H 9.005992 2.731113 11.351991 2.165336 9.430473 46 H 7.377112 4.041455 8.868288 2.147004 7.039451 47 H 10.741311 5.070965 13.204122 3.408789 10.785301 48 H 9.438652 5.900823 11.160646 3.409767 8.788966 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077181 7.520991 8.393964 33 H 5.726923 4.968746 6.830298 6.206171 7.042084 34 H 7.078010 6.518580 8.298434 7.825349 8.634190 35 H 6.239145 4.685561 7.179501 5.872982 7.027569 36 H 7.693914 6.363921 8.753231 7.604943 8.719591 37 H 6.520958 5.546271 7.618154 6.798623 7.744320 38 H 6.947252 5.287086 7.803148 6.362813 7.553243 39 H 8.816965 7.036612 9.704628 8.113027 9.396320 40 H 11.152715 10.249100 12.390746 11.580713 12.592613 41 H 11.227074 9.504565 12.162631 10.585346 11.875640 42 H 9.175499 8.528800 10.292033 9.718044 10.544327 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611934 8.158317 10.322196 8.977841 10.035281 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359713 3.254421 0.000000 34 H 9.995482 2.607709 1.779207 0.000000 35 H 8.269376 3.059453 4.260703 4.746757 0.000000 36 H 9.998986 2.497796 4.715414 4.528805 1.776171 37 H 9.053542 2.474964 4.853548 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314896 4.529922 4.582021 3.542637 40 H 13.950588 4.493968 6.149611 4.651046 6.443969 41 H 13.021038 5.801971 6.602777 6.117936 5.556876 42 H 11.815320 4.914417 3.582833 2.547754 6.843739 43 H 6.635424 5.144819 4.667960 5.394807 5.924297 44 H 11.012729 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841908 5.914018 7.086213 6.709211 46 H 4.597525 5.574537 4.499261 6.023870 3.819676 47 H 2.675550 8.954857 7.709787 9.131245 8.201735 48 H 2.676028 8.049928 6.707730 8.356721 6.084918 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939757 6.139087 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420317 7.186801 4.508976 5.358830 4.694182 43 H 6.815408 5.592006 6.667457 8.346794 9.353487 44 H 7.264907 8.338174 3.664634 4.667074 7.150658 45 H 8.008638 6.741297 7.464034 9.318912 11.187817 46 H 5.527980 4.924981 4.392407 6.023746 9.496637 47 H 9.741275 8.536217 8.827650 10.760014 13.291292 48 H 7.847360 7.205699 6.459270 8.091242 11.925075 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812579 4.167134 9.292794 0.000000 45 H 11.663414 9.204578 2.256696 10.073654 0.000000 46 H 8.488632 7.991761 4.794799 7.426554 4.297770 47 H 13.212228 11.095362 4.704871 11.240365 2.452714 48 H 10.531461 10.134422 6.345758 8.960420 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798683689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 324. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1452 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 324. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1075. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000627 -0.000003070 -0.000002130 2 9 0.000000404 -0.000002208 -0.000000469 3 9 -0.000000284 0.000001478 0.000000254 4 8 -0.000000273 0.000001443 0.000000601 5 7 -0.000000013 -0.000000945 0.000003132 6 7 0.000000136 -0.000000231 -0.000001513 7 7 -0.000000114 0.000000352 0.000003712 8 7 0.000000062 -0.000001058 0.000005412 9 7 -0.000000377 0.000002221 -0.000000573 10 6 -0.000000062 0.000000080 0.000000213 11 6 0.000000059 -0.000000343 -0.000001606 12 6 0.000000192 -0.000001283 0.000001372 13 6 -0.000000122 0.000000445 0.000000175 14 6 -0.000000120 0.000001061 -0.000002744 15 6 0.000000174 -0.000001097 -0.000001569 16 6 0.000000120 -0.000000681 -0.000000217 17 6 -0.000000302 0.000001976 0.000000624 18 6 0.000000244 -0.000001231 -0.000001555 19 6 0.000000119 -0.000000389 -0.000000081 20 6 -0.000000431 0.000002361 0.000000547 21 6 0.000000267 -0.000001752 0.000003905 22 6 0.000000528 -0.000002798 -0.000001963 23 6 -0.000000223 0.000001148 0.000000261 24 6 0.000000136 -0.000000502 -0.000001405 25 6 -0.000000223 0.000000403 0.000005128 26 6 0.000000306 -0.000001387 -0.000001659 27 6 -0.000000175 0.000001102 -0.000000945 28 6 0.000000160 -0.000000691 -0.000001459 29 6 -0.000000285 0.000001807 -0.000000706 30 6 -0.000000134 0.000000917 -0.000000969 31 6 -0.000000285 0.000001619 -0.000000749 32 1 0.000000290 -0.000001297 -0.000001977 33 1 0.000000220 -0.000001427 0.000001415 34 1 0.000000415 -0.000002386 0.000000967 35 1 -0.000000294 0.000002001 -0.000002388 36 1 -0.000000198 0.000001552 -0.000002719 37 1 -0.000000025 0.000000688 -0.000003972 38 1 -0.000000307 0.000001540 0.000001795 39 1 -0.000000536 0.000002904 0.000000779 40 1 0.000000238 -0.000001326 -0.000000387 41 1 -0.000000657 0.000003553 0.000000819 42 1 0.000000445 -0.000002851 0.000003549 43 1 0.000000708 -0.000003762 -0.000002184 44 1 -0.000000360 0.000001241 0.000006053 45 1 0.000000510 -0.000002621 -0.000002056 46 1 -0.000000301 0.000001777 -0.000000716 47 1 0.000000279 -0.000001379 -0.000001669 48 1 -0.000000533 0.000003045 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001649 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 0.000000019 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 35 DE= 2.82D-11 DEPred=-1.29D-12 R=-2.19D+01 Trust test=-2.19D+01 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00229 0.00267 0.00347 0.00513 Eigenvalues --- 0.00613 0.00978 0.01323 0.01425 0.01488 Eigenvalues --- 0.01794 0.01868 0.01945 0.02049 0.02063 Eigenvalues --- 0.02124 0.02131 0.02157 0.02162 0.02172 Eigenvalues --- 0.02172 0.02188 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02286 0.02459 Eigenvalues --- 0.02505 0.02596 0.02908 0.03881 0.04806 Eigenvalues --- 0.04814 0.04908 0.05502 0.05596 0.05687 Eigenvalues --- 0.05764 0.05893 0.06201 0.06625 0.06885 Eigenvalues --- 0.07336 0.08125 0.08642 0.09330 0.12462 Eigenvalues --- 0.14657 0.15203 0.15654 0.15968 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16020 0.16088 0.16125 0.16882 0.17208 Eigenvalues --- 0.18037 0.18702 0.19999 0.21971 0.22025 Eigenvalues --- 0.22678 0.22732 0.23339 0.23728 0.24124 Eigenvalues --- 0.24228 0.24544 0.24769 0.24940 0.25012 Eigenvalues --- 0.25059 0.25547 0.25877 0.26503 0.26795 Eigenvalues --- 0.27233 0.28322 0.29201 0.29622 0.30880 Eigenvalues --- 0.31968 0.32770 0.33591 0.34445 0.34492 Eigenvalues --- 0.34505 0.34550 0.34807 0.35003 0.35345 Eigenvalues --- 0.35398 0.35412 0.35439 0.35491 0.35534 Eigenvalues --- 0.35552 0.35614 0.35720 0.35988 0.36114 Eigenvalues --- 0.36340 0.41253 0.41621 0.42324 0.42412 Eigenvalues --- 0.42902 0.43922 0.45001 0.45360 0.46247 Eigenvalues --- 0.46602 0.47014 0.47358 0.47491 0.47682 Eigenvalues --- 0.48085 0.48640 0.49219 0.49844 0.51883 Eigenvalues --- 0.53127 0.54193 0.55696 0.56501 0.61434 Eigenvalues --- 0.63918 0.66628 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.93962912D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.78428634D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98308 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00001 0.00001 2.12440 D14 -2.07224 0.00000 0.00000 0.00001 0.00001 -2.07224 D15 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D16 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00001 0.00001 -0.92028 D31 1.24953 0.00000 0.00000 0.00001 0.00001 1.24954 D32 -2.98549 0.00000 0.00000 0.00001 0.00001 -2.98549 D33 -2.99048 0.00000 0.00000 0.00001 0.00001 -2.99048 D34 -0.82067 0.00000 0.00000 0.00001 0.00001 -0.82066 D35 1.22749 0.00000 0.00000 0.00001 0.00001 1.22749 D36 1.17589 0.00000 0.00000 0.00001 0.00001 1.17589 D37 -2.93748 0.00000 0.00000 0.00001 0.00001 -2.93748 D38 -0.88932 0.00000 0.00000 0.00001 0.00001 -0.88932 D39 1.15858 0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 -0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 -0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93368 0.00000 0.00000 0.00001 0.00001 1.93369 D64 -1.23942 0.00000 0.00000 0.00001 0.00001 -1.23941 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94253 0.00000 0.00000 0.00001 0.00001 0.94254 D67 -0.10430 0.00000 0.00000 0.00001 0.00001 -0.10429 D68 3.00579 0.00000 0.00000 0.00001 0.00001 3.00580 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06625 -0.00000 0.00000 0.00001 0.00001 -3.06623 D90 0.07589 0.00000 0.00000 0.00001 0.00001 0.07591 D91 0.07838 0.00000 0.00000 0.00001 0.00001 0.07840 D92 -3.06266 0.00000 0.00000 0.00001 0.00001 -3.06265 D93 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13252 -0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 0.00000 0.00000 -0.00000 -0.00000 3.13420 D112 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.073150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716900 2.570076 2 9 0 -3.569138 -1.124031 1.740383 3 9 0 -7.011483 -1.113599 -1.428622 4 8 0 -0.871653 0.275420 -1.264331 5 7 0 -2.122051 2.042588 0.714908 6 7 0 1.547883 -1.021106 0.236553 7 7 0 -1.813688 2.737675 -0.402184 8 7 0 -3.474216 3.765190 0.724575 9 7 0 8.648118 0.957643 -1.666359 10 6 0 -1.559275 -0.214795 -0.140726 11 6 0 -0.888228 -1.566567 0.262680 12 6 0 -1.431717 0.804092 1.016665 13 6 0 -3.037260 -0.461104 -0.474547 14 6 0 -0.806529 -2.523776 -0.929611 15 6 0 0.476512 -1.386727 0.873049 16 6 0 -3.968857 -0.899532 0.467981 17 6 0 -3.518360 -0.256815 -1.770154 18 6 0 2.650203 -0.972075 1.061019 19 6 0 -5.304778 -1.125901 0.179669 20 6 0 -4.850686 -0.470469 -2.111006 21 6 0 -3.113202 2.666959 1.370231 22 6 0 2.403004 -1.318255 2.367223 23 6 0 -5.723129 -0.901915 -1.123811 24 6 0 3.945434 -0.566072 0.496044 25 6 0 -2.654839 3.758617 -0.352637 26 6 0 5.122847 -0.581268 1.259902 27 6 0 4.015297 -0.150090 -0.842144 28 6 0 6.332346 -0.190462 0.709803 29 6 0 5.219909 0.242447 -1.403865 30 6 0 6.388318 0.225292 -0.629175 31 6 0 7.633864 0.628865 -1.201096 32 1 0 -1.530546 -2.010859 1.029098 33 1 0 -0.372744 1.027407 1.169489 34 1 0 -1.852037 0.410584 1.942016 35 1 0 -0.151254 -2.114482 -1.699834 36 1 0 -1.797569 -2.688160 -1.360243 37 1 0 -0.407141 -3.489007 -0.607509 38 1 0 -1.065082 1.231389 -1.326245 39 1 0 -2.813449 0.072244 -2.525214 40 1 0 -5.990430 -1.464555 0.947140 41 1 0 -5.210747 -0.308491 -3.120706 42 1 0 -3.527618 2.296599 2.297581 43 1 0 3.086166 -1.357606 3.203585 44 1 0 -2.668012 4.520413 -1.120128 45 1 0 5.101850 -0.905966 2.294891 46 1 0 3.106810 -0.138566 -1.433613 47 1 0 7.236280 -0.207046 1.309232 48 1 0 5.262402 0.563589 -2.439254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615409 4.273546 6.297133 0.000000 5 N 5.081779 3.629481 6.201837 2.933218 0.000000 6 N 2.562413 5.334417 8.720327 3.128543 4.804524 7 N 5.937207 4.752365 6.550035 2.773703 1.351343 8 N 7.162666 4.994533 6.399304 4.786187 2.189932 9 N 9.353058 12.853038 15.797774 9.552648 11.083504 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840940 12 C 3.678136 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919056 14 C 3.914315 4.089030 6.382716 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024678 4.305547 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662304 18 C 2.538211 6.258181 9.978302 4.400791 5.655297 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965125 3.836209 6.109238 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143089 5.873801 23 C 7.497421 3.590629 1.340737 4.994265 5.001875 24 C 3.979492 7.637309 11.138140 5.197245 6.608130 25 C 7.079332 5.390448 6.623940 4.017910 2.090042 26 C 4.703975 8.722159 12.439996 6.560465 7.724648 27 C 4.975926 8.071039 11.084322 4.923574 6.700693 28 C 6.078850 9.998652 13.545583 7.484107 8.744333 29 C 6.293703 9.434029 12.306357 6.093248 7.850737 30 C 6.767359 10.324070 13.490234 7.287874 8.805425 31 C 8.192128 11.714615 14.750395 8.513092 10.042289 32 H 2.768075 2.334149 6.073396 3.304698 4.108409 33 H 3.279265 3.895067 7.443584 2.595742 2.072995 34 H 3.419300 2.311739 6.348560 3.355605 2.059644 35 H 4.382076 4.949548 6.938161 2.533824 5.195792 36 H 4.783432 3.898569 5.446909 3.106336 5.176052 37 H 3.817925 4.593902 7.066409 3.849428 5.940391 38 H 5.212341 4.606789 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854695 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457065 42 H 5.872057 3.465964 6.136070 4.881244 2.131899 43 H 2.446991 6.818254 11.112128 6.188164 6.699279 44 H 8.012800 6.391736 7.120603 4.611688 3.131302 45 H 4.435236 8.691436 12.674403 7.053118 7.960845 46 H 4.906616 7.457458 10.165165 4.003524 6.059254 47 H 6.777927 10.852826 14.536728 8.520245 9.643259 48 H 7.117243 9.915318 12.429103 6.252209 8.164945 6 7 8 9 10 6 N 0.000000 7 N 5.082969 0.000000 8 N 6.954730 2.254490 0.000000 9 N 7.612480 10.687190 12.670827 0.000000 10 C 3.232167 2.974923 4.500670 10.387157 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580215 2.428534 3.609047 10.431935 1.547241 13 C 4.673628 3.425573 4.414792 11.831370 1.535104 14 C 3.026749 5.382881 7.028796 10.102149 2.553499 15 C 1.298708 4.886914 6.494039 8.872419 2.558436 16 C 5.522930 4.316388 4.697887 12.930295 2.577881 17 C 5.502529 3.707319 4.733091 12.227381 2.548493 18 C 1.377410 5.985777 7.750057 6.865667 4.442676 19 C 6.853698 5.239606 5.250776 14.227869 3.868017 20 C 6.837830 4.736625 5.279773 13.581418 3.844575 21 C 6.050848 2.198907 1.324127 12.266673 3.605854 22 C 2.315013 6.473074 7.942382 7.775020 4.817374 23 C 7.398135 5.389906 5.500546 14.501208 4.333159 24 C 2.454108 6.699929 8.594374 5.395639 5.552539 25 C 6.391851 1.323749 1.353444 11.718709 4.127126 26 C 3.744472 7.867238 9.648200 4.833092 6.837165 27 C 2.830263 6.519956 8.595163 4.834193 5.618900 28 C 4.879039 8.727450 10.574312 3.510996 7.937360 29 C 4.215603 7.530008 9.619136 3.511841 6.911000 30 C 5.072752 8.581171 10.565657 2.592061 7.974742 31 C 6.467489 9.712960 11.701888 1.163303 9.292468 32 H 3.329333 4.967626 6.101912 10.939958 2.143632 33 H 2.958983 2.733403 4.160833 9.456365 2.160460 34 H 4.064209 3.303346 3.920077 11.116334 2.194224 35 H 2.798594 5.290653 7.175680 9.320301 2.832341 36 H 4.064588 5.509793 6.985939 11.067879 2.767949 37 H 3.259615 6.386870 7.987789 10.143548 3.502252 38 H 3.787302 1.919166 4.053386 9.723007 1.934201 39 H 5.276739 3.551239 4.963426 11.527752 2.709451 40 H 7.584704 6.076560 5.807848 15.066005 4.730802 41 H 7.580111 5.311262 5.864862 13.992368 4.714054 42 H 6.404351 3.228132 2.152663 12.874555 4.015821 43 H 3.358992 7.333585 8.684880 7.746743 5.836999 44 H 7.093855 2.103204 2.150176 11.876299 4.960919 45 H 4.108613 8.268918 9.891132 5.633876 7.126046 46 H 2.449200 5.792056 7.950282 5.653489 4.842491 47 H 5.845614 9.669657 11.438322 3.493412 8.914272 48 H 4.844466 7.677718 9.827948 3.495098 7.240470 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875485 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819915 4.490294 17 C 3.572878 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451832 5.913230 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839297 5.828560 20 C 4.747304 4.805849 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632321 6.128111 5.437426 22 C 3.914456 4.586224 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180840 6.531312 24 C 4.941633 5.573343 7.050609 5.333502 3.584554 25 C 5.644211 3.478539 4.238768 6.574010 6.146725 26 C 6.172381 6.703782 8.343267 6.612474 4.731475 27 C 5.222222 5.834004 7.068976 5.375132 4.122398 28 C 7.364120 7.833516 9.448040 7.687364 5.979005 29 C 6.584773 7.100601 8.339032 6.647921 5.508027 30 C 7.546806 8.012288 9.451803 7.708013 6.309100 31 C 8.921245 9.334556 10.751223 9.014049 7.719610 32 H 1.094241 2.816713 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129721 35 H 2.166750 4.187724 3.544576 1.090940 2.746534 36 H 2.172269 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750725 39 H 3.763579 3.871652 2.130677 3.648697 4.949811 40 H 5.148918 5.092490 3.427728 5.613998 6.467834 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940822 6.407426 5.623988 43 H 4.948574 5.465055 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359820 6.873548 8.608879 6.922692 4.862769 46 H 4.569127 5.243157 6.226832 4.610582 3.714440 47 H 8.303686 8.731677 10.430343 8.664089 6.875782 48 H 7.047571 7.537404 8.590370 6.974437 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824830 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777044 4.309829 6.823123 4.539408 4.998132 22 C 6.662061 7.301171 1.373723 8.014505 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921362 7.806376 1.470258 9.272536 9.174834 25 C 4.909013 4.344965 7.247161 5.582476 5.079250 26 C 9.131676 9.162803 2.511226 10.497566 10.528374 27 C 8.125565 7.591349 2.482171 9.426564 8.962048 28 C 10.328409 10.158297 3.780536 11.686691 11.536706 29 C 9.446763 8.760180 3.762194 10.730749 10.120532 30 C 10.475688 9.983813 4.273635 11.798663 11.357602 31 C 11.821376 11.201801 5.702372 13.129896 12.565845 32 H 2.737747 3.855371 4.307987 3.968565 4.822488 33 H 4.139714 4.492842 3.626003 5.471877 5.749543 34 H 2.893114 4.123380 4.791457 4.169900 5.118119 35 H 4.555175 3.846202 4.095798 5.573925 4.995648 36 H 3.355009 3.006757 5.346974 4.136726 3.847509 37 H 4.532977 4.634490 4.297241 5.494613 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655405 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084147 42 H 3.709095 4.802758 7.097802 4.399700 5.370551 43 H 7.580680 8.340838 2.220199 8.922202 9.592993 44 H 5.795695 4.895664 7.950360 6.365757 5.536678 45 H 9.252857 9.552696 2.745430 10.621696 10.892867 46 H 7.366151 6.634766 2.669534 8.621619 7.993170 47 H 11.257990 11.186929 4.656070 12.625306 12.564322 48 H 9.788201 8.844350 4.629661 11.017188 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076301 8.854078 0.000000 24 C 7.812876 2.538933 9.809069 0.000000 25 C 2.090476 7.665119 5.632910 7.936422 0.000000 26 C 8.854132 3.027681 11.109460 1.403571 9.051369 27 C 7.977836 3.776789 9.771465 1.403093 7.746504 28 C 9.890369 4.411200 12.214859 2.425722 9.873879 29 C 9.111235 4.959016 11.006274 2.426446 8.687933 30 C 10.011905 5.219547 12.173841 2.803580 9.712854 31 C 11.236769 6.624656 13.444647 4.232337 10.787615 32 H 4.950066 4.212255 4.841748 5.688401 6.038218 33 H 3.199772 3.826418 6.132547 4.651813 3.870960 34 H 2.647396 4.612490 5.109530 6.054367 4.137541 35 H 6.407856 4.868179 5.731310 4.899215 6.525042 36 H 6.153347 5.780611 4.319328 6.397745 6.581118 37 H 7.009290 4.632290 5.934589 5.357825 7.592442 38 H 3.677858 5.671861 5.127316 5.626444 3.140401 39 H 4.690084 7.285657 3.373301 7.430877 4.281891 40 H 5.052411 8.513976 2.162603 9.986599 6.332229 41 H 5.781134 9.439608 2.145292 9.847989 5.544028 42 H 1.081150 6.945812 5.172687 8.202861 3.150063 43 H 7.615147 1.080629 9.825359 2.948838 8.472401 44 H 3.136140 8.483329 6.223776 8.498353 1.081456 45 H 9.005990 2.731113 11.351991 2.165336 9.430480 46 H 7.377063 4.041455 8.868286 2.147004 7.039399 47 H 10.741294 5.070965 13.204122 3.408789 10.785292 48 H 9.438595 5.900823 11.160645 3.409767 8.788906 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141692 8.077181 7.520992 8.393965 33 H 5.726912 4.968709 6.830281 6.206132 7.042055 34 H 7.077998 6.518551 8.298417 7.825318 8.634165 35 H 6.239144 4.685575 7.179503 5.872997 7.027578 36 H 7.693914 6.363933 8.753234 7.604956 8.719599 37 H 6.520961 5.546294 7.618162 6.798648 7.744337 38 H 6.947255 5.287068 7.803146 6.362793 7.553232 39 H 8.816970 7.036613 9.704633 8.113028 9.396323 40 H 11.152710 10.249094 12.390741 11.580707 12.592607 41 H 11.227079 9.504569 12.162637 10.585351 11.875646 42 H 9.175480 8.528759 10.292007 9.717997 10.544288 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611929 8.158277 10.322182 8.977794 10.035248 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359681 3.254424 0.000000 34 H 9.995455 2.607712 1.779207 0.000000 35 H 8.269386 3.059453 4.260697 4.746756 0.000000 36 H 9.998996 2.497797 4.715412 4.528808 1.776171 37 H 9.053561 2.474963 4.853546 4.877972 1.774253 38 H 8.720686 4.034410 2.598005 3.460426 3.488481 39 H 10.545589 4.314891 4.529923 4.582022 3.542640 40 H 13.950581 4.493967 6.149611 4.651046 6.443978 41 H 13.021044 5.801966 6.602778 6.117937 5.556883 42 H 11.815276 4.914422 3.582830 2.547754 6.843742 43 H 6.635423 5.144819 4.667964 5.394803 5.924295 44 H 11.012690 6.969255 4.765678 5.189724 7.119828 45 H 4.581346 6.841907 5.914020 7.086210 6.709206 46 H 4.597525 5.574539 4.499214 6.023835 3.819698 47 H 2.675549 8.954857 7.709776 9.131232 8.201735 48 H 2.676028 8.049931 6.707684 8.356685 6.084938 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987550 4.819918 0.000000 39 H 3.163700 4.706423 2.416181 0.000000 40 H 4.939768 6.139093 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420325 7.186806 4.508977 5.358838 4.694190 43 H 6.815407 5.592003 6.667466 8.346799 9.353479 44 H 7.264905 8.338173 3.664634 4.667079 7.150657 45 H 8.008633 6.741291 7.464045 9.318919 11.187812 46 H 5.527997 4.925013 4.392378 6.023744 9.496631 47 H 9.741276 8.536220 8.827653 10.760020 13.291287 48 H 7.847377 7.205730 6.459241 8.091241 11.925069 41 42 43 44 45 41 H 0.000000 42 H 6.243177 0.000000 43 H 10.485040 7.610269 0.000000 44 H 5.812583 4.167134 9.292801 0.000000 45 H 11.663418 9.204572 2.256698 10.073664 0.000000 46 H 8.488635 7.991713 4.794797 7.426501 4.297770 47 H 13.212235 11.095340 4.704871 11.240359 2.452714 48 H 10.531465 10.134366 6.345756 8.960358 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802224133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2432 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2623. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003075 -0.000002063 2 9 0.000000411 -0.000002219 -0.000000450 3 9 -0.000000201 0.000001488 0.000000270 4 8 -0.000000244 0.000001487 0.000000652 5 7 0.000000258 -0.000000947 0.000002791 6 7 -0.000000043 -0.000000305 -0.000001284 7 7 -0.000000232 0.000000502 0.000003782 8 7 0.000000023 -0.000000919 0.000005234 9 7 -0.000000372 0.000002210 -0.000000587 10 6 0.000000051 0.000000145 0.000000143 11 6 0.000000202 -0.000000424 -0.000001522 12 6 0.000000230 -0.000001293 0.000001351 13 6 0.000000009 0.000000476 0.000000212 14 6 -0.000000117 0.000001059 -0.000002736 15 6 0.000000349 -0.000000985 -0.000001794 16 6 0.000000085 -0.000000730 -0.000000017 17 6 -0.000000490 0.000002012 0.000000381 18 6 0.000000253 -0.000001191 -0.000001773 19 6 -0.000000012 -0.000000400 -0.000000185 20 6 -0.000000438 0.000002341 0.000000623 21 6 0.000000099 -0.000001707 0.000004006 22 6 0.000000556 -0.000002763 -0.000001979 23 6 -0.000000204 0.000001155 0.000000176 24 6 0.000000108 -0.000000503 -0.000001407 25 6 -0.000000101 0.000000181 0.000005224 26 6 0.000000276 -0.000001363 -0.000001690 27 6 -0.000000158 0.000001092 -0.000000906 28 6 0.000000149 -0.000000666 -0.000001519 29 6 -0.000000267 0.000001781 -0.000000650 30 6 -0.000000105 0.000000913 -0.000001017 31 6 -0.000000351 0.000001607 -0.000000697 32 1 0.000000261 -0.000001300 -0.000001960 33 1 0.000000215 -0.000001452 0.000001404 34 1 0.000000367 -0.000002422 0.000001028 35 1 -0.000000303 0.000001999 -0.000002382 36 1 -0.000000226 0.000001540 -0.000002739 37 1 -0.000000033 0.000000692 -0.000003983 38 1 -0.000000341 0.000001511 0.000001821 39 1 -0.000000525 0.000002924 0.000000805 40 1 0.000000259 -0.000001336 -0.000000367 41 1 -0.000000630 0.000003550 0.000000875 42 1 0.000000374 -0.000002910 0.000003676 43 1 0.000000751 -0.000003774 -0.000002124 44 1 -0.000000371 0.000001227 0.000006098 45 1 0.000000513 -0.000002614 -0.000002028 46 1 -0.000000290 0.000001762 -0.000000708 47 1 0.000000279 -0.000001376 -0.000001661 48 1 -0.000000529 0.000003017 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001649 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 0.000000040 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 36 DE= 0.00D+00 DEPred=-2.07D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00189 0.00245 0.00349 0.00514 Eigenvalues --- 0.00606 0.00979 0.01318 0.01424 0.01488 Eigenvalues --- 0.01795 0.01882 0.01941 0.02050 0.02063 Eigenvalues --- 0.02124 0.02132 0.02158 0.02160 0.02172 Eigenvalues --- 0.02174 0.02188 0.02203 0.02208 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02287 0.02458 Eigenvalues --- 0.02506 0.02609 0.02909 0.03882 0.04814 Eigenvalues --- 0.04837 0.04925 0.05501 0.05599 0.05687 Eigenvalues --- 0.05773 0.05902 0.06203 0.06638 0.06887 Eigenvalues --- 0.07341 0.08133 0.08660 0.09342 0.12454 Eigenvalues --- 0.14693 0.15281 0.15659 0.15968 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16019 0.16089 0.16124 0.16867 0.17253 Eigenvalues --- 0.18039 0.18742 0.20072 0.21976 0.22080 Eigenvalues --- 0.22716 0.22769 0.23357 0.23751 0.24131 Eigenvalues --- 0.24233 0.24563 0.24764 0.24940 0.25014 Eigenvalues --- 0.25061 0.25539 0.25876 0.26558 0.26797 Eigenvalues --- 0.27247 0.28346 0.29203 0.29652 0.30990 Eigenvalues --- 0.31981 0.32864 0.33589 0.34445 0.34495 Eigenvalues --- 0.34506 0.34547 0.34804 0.34984 0.35342 Eigenvalues --- 0.35397 0.35413 0.35440 0.35499 0.35534 Eigenvalues --- 0.35556 0.35614 0.35721 0.35979 0.36067 Eigenvalues --- 0.36328 0.41285 0.41631 0.42341 0.42508 Eigenvalues --- 0.42902 0.44032 0.44906 0.45387 0.46228 Eigenvalues --- 0.46598 0.47083 0.47370 0.47499 0.47713 Eigenvalues --- 0.48107 0.48645 0.49465 0.49833 0.51882 Eigenvalues --- 0.53106 0.54229 0.55697 0.56520 0.61395 Eigenvalues --- 0.63808 0.66674 1.26180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.70624962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12579 0.87421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 -0.00000 0.00000 0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 0.00000 -0.00000 2.00002 A46 2.07697 0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 0.00000 2.20619 A48 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 0.00000 0.00000 -0.00000 0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 -0.00000 0.00000 0.00000 1.92737 A55 2.14417 0.00000 0.00000 -0.00000 0.00000 2.14417 A56 2.21162 0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 0.00000 1.92304 A58 2.10607 0.00000 -0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 -0.00000 -0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 -0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 -0.00000 0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 -0.00000 -0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 0.00000 2.11042 A73 2.07346 -0.00000 -0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 0.00000 -0.00000 2.09893 A77 2.09279 0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 0.00000 0.00000 -0.00000 0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 0.00000 0.00000 2.09247 A81 2.09170 -0.00000 -0.00000 0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 -0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 0.00000 0.00000 -0.00407 D4 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D5 -2.80169 0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.432092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716901 2.570074 2 9 0 -3.569139 -1.124034 1.740381 3 9 0 -7.011483 -1.113597 -1.428625 4 8 0 -0.871653 0.275424 -1.264329 5 7 0 -2.122053 2.042587 0.714913 6 7 0 1.547883 -1.021105 0.236552 7 7 0 -1.813691 2.737676 -0.402178 8 7 0 -3.474219 3.765188 0.724584 9 7 0 8.648119 0.957636 -1.666361 10 6 0 -1.559275 -0.214794 -0.140725 11 6 0 -0.888227 -1.566566 0.262678 12 6 0 -1.431718 0.804091 1.016668 13 6 0 -3.037260 -0.461103 -0.474548 14 6 0 -0.806528 -2.523773 -0.929615 15 6 0 0.476512 -1.386727 0.873048 16 6 0 -3.968857 -0.899533 0.467979 17 6 0 -3.518359 -0.256811 -1.770155 18 6 0 2.650203 -0.972075 1.061018 19 6 0 -5.304778 -1.125902 0.179667 20 6 0 -4.850685 -0.470465 -2.111008 21 6 0 -3.113204 2.666956 1.370237 22 6 0 2.403004 -1.318256 2.367221 23 6 0 -5.723129 -0.901914 -1.123813 24 6 0 3.945434 -0.566072 0.496043 25 6 0 -2.654842 3.758618 -0.352629 26 6 0 5.122844 -0.581249 1.259907 27 6 0 4.015301 -0.150109 -0.842151 28 6 0 6.332343 -0.190446 0.709808 29 6 0 5.219913 0.242426 -1.403872 30 6 0 6.388319 0.225289 -0.629177 31 6 0 7.633866 0.628860 -1.201098 32 1 0 -1.530545 -2.010860 1.029095 33 1 0 -0.372745 1.027406 1.169492 34 1 0 -1.852038 0.410581 1.942017 35 1 0 -0.151253 -2.114477 -1.699837 36 1 0 -1.797568 -2.688156 -1.360248 37 1 0 -0.407140 -3.489005 -0.607514 38 1 0 -1.065083 1.231393 -1.326242 39 1 0 -2.813448 0.072249 -2.525213 40 1 0 -5.990430 -1.464558 0.947136 41 1 0 -5.210746 -0.308486 -3.120707 42 1 0 -3.527620 2.296595 2.297587 43 1 0 3.086166 -1.357609 3.203583 44 1 0 -2.668016 4.520415 -1.120118 45 1 0 5.101844 -0.905931 2.294901 46 1 0 3.106817 -0.138599 -1.433623 47 1 0 7.236275 -0.207015 1.309241 48 1 0 5.262410 0.563553 -2.439265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615408 4.273546 6.297133 0.000000 5 N 5.081777 3.629481 6.201837 2.933218 0.000000 6 N 2.562413 5.334417 8.720327 3.128543 4.804526 7 N 5.937206 4.752364 6.550034 2.773703 1.351343 8 N 7.162664 4.994532 6.399304 4.786187 2.189932 9 N 9.353058 12.853040 15.797774 9.552649 11.083510 10 C 3.864950 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678135 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914316 4.089029 6.382716 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305547 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258182 9.978303 4.400791 5.655298 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965124 3.836208 6.109238 4.205345 1.342262 22 C 1.712383 6.008090 10.152975 5.143088 5.873800 23 C 7.497421 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637310 11.138140 5.197245 6.608132 25 C 7.079331 5.390448 6.623939 4.017911 2.090042 26 C 4.703976 8.722158 12.439995 6.560461 7.724640 27 C 4.975926 8.071043 11.084323 4.923579 6.700707 28 C 6.078850 9.998651 13.545582 7.484104 8.744328 29 C 6.293703 9.434033 12.306358 6.093253 7.850751 30 C 6.767359 10.324071 13.490234 7.287875 8.805429 31 C 8.192128 11.714617 14.750395 8.513093 10.042294 32 H 2.768075 2.334149 6.073397 3.304698 4.108408 33 H 3.279263 3.895067 7.443584 2.595742 2.072996 34 H 3.419299 2.311739 6.348560 3.355605 2.059644 35 H 4.382076 4.949547 6.938160 2.533825 5.195792 36 H 4.783433 3.898568 5.446909 3.106336 5.176052 37 H 3.817926 4.593902 7.066408 3.849429 5.940391 38 H 5.212341 4.606789 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854695 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872055 3.465964 6.136071 4.881244 2.131899 43 H 2.446991 6.818255 11.112129 6.188163 6.699280 44 H 8.012799 6.391736 7.120602 4.611688 3.131302 45 H 4.435236 8.691433 12.674402 7.053112 7.960829 46 H 4.906616 7.457464 10.165167 4.003535 6.059279 47 H 6.777928 10.852823 14.536726 8.520241 9.643248 48 H 7.117243 9.915323 12.429105 6.252217 8.164966 6 7 8 9 10 6 N 0.000000 7 N 5.082971 0.000000 8 N 6.954731 2.254490 0.000000 9 N 7.612480 10.687197 12.670835 0.000000 10 C 3.232168 2.974923 4.500670 10.387159 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580216 2.428534 3.609047 10.431939 1.547241 13 C 4.673628 3.425573 4.414792 11.831371 1.535104 14 C 3.026749 5.382881 7.028796 10.102147 2.553499 15 C 1.298708 4.886915 6.494040 8.872418 2.558436 16 C 5.522930 4.316388 4.697886 12.930297 2.577881 17 C 5.502529 3.707319 4.733091 12.227381 2.548493 18 C 1.377410 5.985778 7.750058 6.865667 4.442676 19 C 6.853698 5.239606 5.250775 14.227870 3.868017 20 C 6.837830 4.736624 5.279773 13.581418 3.844575 21 C 6.050849 2.198907 1.324127 12.266680 3.605855 22 C 2.315013 6.473073 7.942381 7.775020 4.817374 23 C 7.398135 5.389905 5.500546 14.501209 4.333159 24 C 2.454108 6.699931 8.594376 5.395640 5.552540 25 C 6.391853 1.323749 1.353444 11.718717 4.127126 26 C 3.744473 7.867230 9.648191 4.833092 6.837162 27 C 2.830263 6.519972 8.595180 4.834193 5.618905 28 C 4.879040 8.727444 10.574305 3.510996 7.937358 29 C 4.215603 7.530024 9.619154 3.511841 6.911005 30 C 5.072752 8.581177 10.565662 2.592061 7.974743 31 C 6.467488 9.712966 11.701895 1.163303 9.292469 32 H 3.329333 4.967626 6.101912 10.939957 2.143632 33 H 2.958984 2.733404 4.160833 9.456370 2.160460 34 H 4.064210 3.303346 3.920077 11.116338 2.194224 35 H 2.798594 5.290654 7.175680 9.320298 2.832341 36 H 4.064587 5.509793 6.985938 11.067877 2.767949 37 H 3.259615 6.386870 7.987789 10.143545 3.502252 38 H 3.787303 1.919166 4.053386 9.723010 1.934201 39 H 5.276739 3.551238 4.963426 11.527752 2.709451 40 H 7.584705 6.076560 5.807848 15.066006 4.730802 41 H 7.580111 5.311261 5.864862 13.992367 4.714054 42 H 6.404352 3.228132 2.152663 12.874561 4.015821 43 H 3.358992 7.333585 8.684880 7.746744 5.836998 44 H 7.093856 2.103204 2.150176 11.876308 4.960919 45 H 4.108614 8.268902 9.891113 5.633876 7.126041 46 H 2.449199 5.792084 7.950311 5.653489 4.842500 47 H 5.845615 9.669646 11.438309 3.493412 8.914268 48 H 4.844465 7.677743 9.827975 3.495098 7.240476 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531171 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875486 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819914 4.490294 17 C 3.572878 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451833 5.913230 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839297 5.828560 20 C 4.747304 4.805849 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632321 6.128111 5.437427 22 C 3.914456 4.586224 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180839 6.531312 24 C 4.941633 5.573344 7.050609 5.333502 3.584554 25 C 5.644211 3.478539 4.238768 6.574010 6.146726 26 C 6.172382 6.703777 8.343265 6.612478 4.731475 27 C 5.222221 5.834015 7.068980 5.375125 4.122398 28 C 7.364121 7.833513 9.448038 7.687367 5.979005 29 C 6.584772 7.100611 8.339035 6.647915 5.508027 30 C 7.546806 8.012291 9.451804 7.708011 6.309100 31 C 8.921245 9.334560 10.751224 9.014047 7.719610 32 H 1.094241 2.816713 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129722 35 H 2.166750 4.187724 3.544576 1.090940 2.746533 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409613 2.734850 3.784895 3.750725 39 H 3.763579 3.871652 2.130677 3.648697 4.949811 40 H 5.148918 5.092490 3.427728 5.613998 6.467835 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940822 6.407426 5.623988 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982485 45 H 6.359821 6.873536 8.608876 6.922701 4.862770 46 H 4.569125 5.243176 6.226838 4.610569 3.714439 47 H 8.303687 8.731669 10.430340 8.664094 6.875783 48 H 7.047570 7.537419 8.590376 6.974427 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824830 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777044 4.309829 6.823124 4.539408 4.998132 22 C 6.662062 7.301171 1.373723 8.014506 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806376 1.470258 9.272536 9.174834 25 C 4.909013 4.344964 7.247162 5.582476 5.079249 26 C 9.131674 9.162801 2.511226 10.497565 10.528373 27 C 8.125568 7.591351 2.482171 9.426566 8.962050 28 C 10.328408 10.158295 3.780536 11.686690 11.536704 29 C 9.446766 8.760183 3.762194 10.730752 10.120534 30 C 10.475690 9.983813 4.273635 11.798664 11.357602 31 C 11.821378 11.201801 5.702373 13.129897 12.565845 32 H 2.737748 3.855371 4.307987 3.968565 4.822488 33 H 4.139714 4.492842 3.626004 5.471877 5.749543 34 H 2.893114 4.123380 4.791458 4.169901 5.118119 35 H 4.555175 3.846202 4.095798 5.573924 4.995648 36 H 3.355008 3.006756 5.346974 4.136725 3.847508 37 H 4.532977 4.634490 4.297242 5.494612 5.578277 38 H 4.023925 2.903511 4.935345 5.079331 4.224093 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084147 42 H 3.709095 4.802759 7.097802 4.399700 5.370552 43 H 7.580680 8.340838 2.220199 8.922202 9.592993 44 H 5.795695 4.895664 7.950361 6.365756 5.536677 45 H 9.252854 9.552693 2.745430 10.621694 10.892865 46 H 7.366157 6.634771 2.669534 8.621623 7.993174 47 H 11.257988 11.186926 4.656070 12.625304 12.564319 48 H 9.788206 8.844354 4.629661 11.017191 10.171118 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076301 8.854078 0.000000 24 C 7.812878 2.538933 9.809069 0.000000 25 C 2.090476 7.665119 5.632909 7.936424 0.000000 26 C 8.854123 3.027681 11.109459 1.403571 9.051360 27 C 7.977851 3.776790 9.771467 1.403093 7.746521 28 C 9.890363 4.411200 12.214858 2.425722 9.873873 29 C 9.111250 4.959017 11.006276 2.426447 8.687951 30 C 10.011910 5.219547 12.173842 2.803580 9.712860 31 C 11.236775 6.624656 13.444647 4.232337 10.787622 32 H 4.950066 4.212255 4.841749 5.688401 6.038218 33 H 3.199772 3.826418 6.132547 4.651815 3.870961 34 H 2.647395 4.612490 5.109531 6.054369 4.137541 35 H 6.407856 4.868179 5.731310 4.899214 6.525042 36 H 6.153347 5.780611 4.319327 6.397745 6.581118 37 H 7.009290 4.632290 5.934589 5.357824 7.592442 38 H 3.677858 5.671861 5.127315 5.626445 3.140402 39 H 4.690084 7.285657 3.373301 7.430877 4.281891 40 H 5.052411 8.513976 2.162603 9.986599 6.332228 41 H 5.781135 9.439608 2.145292 9.847988 5.544027 42 H 1.081150 6.945812 5.172687 8.202863 3.150063 43 H 7.615147 1.080629 9.825359 2.948838 8.472402 44 H 3.136140 8.483329 6.223775 8.498356 1.081456 45 H 9.005972 2.731113 11.351989 2.165336 9.430462 46 H 7.377088 4.041456 8.868290 2.147004 7.039429 47 H 10.741282 5.070965 13.204120 3.408790 10.785279 48 H 9.438619 5.900824 11.160648 3.409767 8.788934 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141691 8.077182 7.520991 8.393965 33 H 5.726906 4.968722 6.830277 6.206144 7.042059 34 H 7.077993 6.518561 8.298414 7.825327 8.634168 35 H 6.239148 4.685568 7.179506 5.872990 7.027576 36 H 7.693918 6.363927 8.753237 7.604950 8.719598 37 H 6.520969 5.546284 7.618167 6.798639 7.744335 38 H 6.947250 5.287078 7.803143 6.362803 7.553234 39 H 8.816968 7.036616 9.704631 8.113030 9.396323 40 H 11.152709 10.249097 12.390740 11.580709 12.592608 41 H 11.227078 9.504570 12.162635 10.585352 11.875646 42 H 9.175472 8.528773 10.292001 9.718011 10.544292 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611919 8.158295 10.322175 8.977813 10.035254 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359686 3.254424 0.000000 34 H 9.995458 2.607712 1.779207 0.000000 35 H 8.269384 3.059453 4.260698 4.746756 0.000000 36 H 9.998993 2.497797 4.715412 4.528807 1.776171 37 H 9.053559 2.474963 4.853546 4.877972 1.774253 38 H 8.720689 4.034410 2.598005 3.460426 3.488482 39 H 10.545589 4.314892 4.529923 4.582022 3.542641 40 H 13.950582 4.493967 6.149611 4.651046 6.443978 41 H 13.021044 5.801966 6.602778 6.117937 5.556883 42 H 11.815282 4.914422 3.582830 2.547754 6.843742 43 H 6.635424 5.144818 4.667964 5.394803 5.924294 44 H 11.012698 6.969254 4.765679 5.189724 7.119829 45 H 4.581345 6.841909 5.914006 7.086198 6.709214 46 H 4.597525 5.574537 4.499236 6.023852 3.819683 47 H 2.675549 8.954858 7.709767 9.131225 8.201740 48 H 2.676028 8.049929 6.707701 8.356698 6.084927 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987550 4.819918 0.000000 39 H 3.163700 4.706423 2.416180 0.000000 40 H 4.939767 6.139092 6.057676 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420325 7.186805 4.508977 5.358839 4.694191 43 H 6.815407 5.592003 6.667467 8.346798 9.353480 44 H 7.264905 8.338173 3.664635 4.667078 7.150656 45 H 8.008641 6.741305 7.464035 9.318916 11.187810 46 H 5.527985 4.924994 4.392397 6.023750 9.496635 47 H 9.741281 8.536229 8.827646 10.760017 13.291286 48 H 7.847368 7.205715 6.459257 8.091245 11.925072 41 42 43 44 45 41 H 0.000000 42 H 6.243177 0.000000 43 H 10.485040 7.610269 0.000000 44 H 5.812582 4.167134 9.292802 0.000000 45 H 11.663416 9.204554 2.256696 10.073644 0.000000 46 H 8.488638 7.991736 4.794799 7.426533 4.297770 47 H 13.212232 11.095329 4.704871 11.240345 2.452714 48 H 10.531468 10.134388 6.345758 8.960388 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801363391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1716. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 814 237. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000577 -0.000003076 -0.000002064 2 9 0.000000405 -0.000002209 -0.000000474 3 9 -0.000000255 0.000001484 0.000000253 4 8 -0.000000272 0.000001497 0.000000645 5 7 0.000000176 -0.000000912 0.000002859 6 7 -0.000000007 -0.000000302 -0.000001362 7 7 -0.000000211 0.000000459 0.000003792 8 7 0.000000025 -0.000000927 0.000005284 9 7 -0.000000401 0.000002204 -0.000000563 10 6 0.000000006 0.000000126 0.000000150 11 6 0.000000173 -0.000000403 -0.000001556 12 6 0.000000201 -0.000001297 0.000001342 13 6 -0.000000033 0.000000456 0.000000249 14 6 -0.000000128 0.000001078 -0.000002723 15 6 0.000000275 -0.000000997 -0.000001756 16 6 0.000000156 -0.000000705 -0.000000076 17 6 -0.000000439 0.000002003 0.000000445 18 6 0.000000308 -0.000001195 -0.000001654 19 6 -0.000000018 -0.000000398 -0.000000181 20 6 -0.000000415 0.000002354 0.000000583 21 6 0.000000167 -0.000001748 0.000003983 22 6 0.000000527 -0.000002772 -0.000002001 23 6 -0.000000186 0.000001146 0.000000241 24 6 0.000000103 -0.000000510 -0.000001408 25 6 -0.000000111 0.000000209 0.000005172 26 6 0.000000245 -0.000001384 -0.000001689 27 6 -0.000000175 0.000001084 -0.000000861 28 6 0.000000149 -0.000000697 -0.000001453 29 6 -0.000000335 0.000001806 -0.000000717 30 6 -0.000000163 0.000000892 -0.000000952 31 6 -0.000000177 0.000001666 -0.000000799 32 1 0.000000262 -0.000001310 -0.000001962 33 1 0.000000221 -0.000001441 0.000001408 34 1 0.000000383 -0.000002412 0.000001016 35 1 -0.000000300 0.000001995 -0.000002386 36 1 -0.000000220 0.000001539 -0.000002737 37 1 -0.000000023 0.000000683 -0.000003982 38 1 -0.000000314 0.000001510 0.000001811 39 1 -0.000000537 0.000002914 0.000000792 40 1 0.000000257 -0.000001331 -0.000000367 41 1 -0.000000635 0.000003548 0.000000862 42 1 0.000000390 -0.000002898 0.000003654 43 1 0.000000728 -0.000003770 -0.000002148 44 1 -0.000000373 0.000001231 0.000006090 45 1 0.000000518 -0.000002633 -0.000002050 46 1 -0.000000297 0.000001787 -0.000000715 47 1 0.000000296 -0.000001393 -0.000001669 48 1 -0.000000522 0.000003049 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000023 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 37 DE= 1.73D-11 DEPred=-5.43D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00245 0.00263 0.00344 0.00513 Eigenvalues --- 0.00615 0.00978 0.01319 0.01431 0.01487 Eigenvalues --- 0.01795 0.01879 0.01946 0.02050 0.02063 Eigenvalues --- 0.02124 0.02131 0.02157 0.02163 0.02172 Eigenvalues --- 0.02173 0.02188 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02287 0.02457 Eigenvalues --- 0.02505 0.02609 0.02911 0.03883 0.04788 Eigenvalues --- 0.04816 0.04908 0.05502 0.05595 0.05688 Eigenvalues --- 0.05773 0.05897 0.06195 0.06645 0.06893 Eigenvalues --- 0.07345 0.08123 0.08651 0.09334 0.12465 Eigenvalues --- 0.14659 0.15106 0.15659 0.15968 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16014 Eigenvalues --- 0.16020 0.16089 0.16121 0.16902 0.17254 Eigenvalues --- 0.18026 0.18755 0.20060 0.21950 0.21997 Eigenvalues --- 0.22640 0.22729 0.23358 0.23740 0.24119 Eigenvalues --- 0.24227 0.24551 0.24770 0.24941 0.25015 Eigenvalues --- 0.25059 0.25530 0.25878 0.26494 0.26797 Eigenvalues --- 0.27234 0.28311 0.29262 0.29673 0.30862 Eigenvalues --- 0.31979 0.32767 0.33644 0.34445 0.34494 Eigenvalues --- 0.34507 0.34550 0.34813 0.34997 0.35340 Eigenvalues --- 0.35397 0.35411 0.35440 0.35502 0.35537 Eigenvalues --- 0.35553 0.35615 0.35721 0.35982 0.36080 Eigenvalues --- 0.36339 0.41256 0.41620 0.42295 0.42406 Eigenvalues --- 0.42906 0.43900 0.44931 0.45376 0.46233 Eigenvalues --- 0.46613 0.47111 0.47363 0.47502 0.47749 Eigenvalues --- 0.48129 0.48645 0.49335 0.49833 0.51885 Eigenvalues --- 0.53112 0.54204 0.55691 0.56525 0.61439 Eigenvalues --- 0.63890 0.66729 1.26157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.25854457D-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: 0.55193 0.44807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.692866D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750074 -1.716868 2.570085 2 9 0 -3.569145 -1.124046 1.740374 3 9 0 -7.011471 -1.113612 -1.428652 4 8 0 -0.871649 0.275440 -1.264314 5 7 0 -2.122071 2.042589 0.714926 6 7 0 1.547887 -1.021099 0.236555 7 7 0 -1.813703 2.737686 -0.402158 8 7 0 -3.474253 3.765178 0.724589 9 7 0 8.648131 0.957592 -1.666384 10 6 0 -1.559276 -0.214786 -0.140716 11 6 0 -0.888224 -1.566556 0.262686 12 6 0 -1.431731 0.804096 1.016681 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806522 -2.523761 -0.929608 15 6 0 0.476515 -1.386712 0.873055 16 6 0 -3.968857 -0.899540 0.467971 17 6 0 -3.518351 -0.256804 -1.770157 18 6 0 2.650208 -0.972062 1.061021 19 6 0 -5.304775 -1.125915 0.179650 20 6 0 -4.850674 -0.470464 -2.111018 21 6 0 -3.113235 2.666947 1.370242 22 6 0 2.403008 -1.318228 2.367228 23 6 0 -5.723120 -0.901923 -1.123831 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654863 3.758620 -0.352614 26 6 0 5.122852 -0.581254 1.259901 27 6 0 4.015307 -0.150114 -0.842155 28 6 0 6.332352 -0.190461 0.709797 29 6 0 5.219920 0.242409 -1.403882 30 6 0 6.388328 0.225267 -0.629190 31 6 0 7.633876 0.628826 -1.201116 32 1 0 -1.530539 -2.010852 1.029103 33 1 0 -0.372760 1.027417 1.169512 34 1 0 -1.852055 0.410581 1.942027 35 1 0 -0.151250 -2.114463 -1.699831 36 1 0 -1.797561 -2.688150 -1.360239 37 1 0 -0.407128 -3.488992 -0.607508 38 1 0 -1.065083 1.231408 -1.326224 39 1 0 -2.813437 0.072265 -2.525210 40 1 0 -5.990430 -1.464580 0.947114 41 1 0 -5.210730 -0.308481 -3.120718 42 1 0 -3.527658 2.296577 2.297585 43 1 0 3.086169 -1.357573 3.203590 44 1 0 -2.668035 4.520421 -1.120100 45 1 0 5.101852 -0.905931 2.294897 46 1 0 3.106820 -0.138601 -1.433626 47 1 0 7.236286 -0.207035 1.309227 48 1 0 5.262416 0.563531 -2.439277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437962 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081766 3.629482 6.201835 2.933217 0.000000 6 N 2.562413 5.334425 8.720326 3.128542 4.804541 7 N 5.937191 4.752367 6.550037 2.773704 1.351343 8 N 7.162654 4.994531 6.399293 4.786184 2.189932 9 N 9.353059 12.853056 15.797770 9.552654 11.083551 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678124 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419935 2.919054 14 C 3.914322 4.089021 6.382708 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230221 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258192 9.978303 4.400786 5.655311 19 C 6.536406 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663332 21 C 5.965116 3.836206 6.109228 4.205342 1.342262 22 C 1.712383 6.008100 10.152979 5.143078 5.873801 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138139 5.197243 6.608155 25 C 7.079317 5.390449 6.623937 4.017909 2.090041 26 C 4.703976 8.722172 12.439996 6.560459 7.724665 27 C 4.975926 8.071054 11.084319 4.923581 6.700735 28 C 6.078850 9.998666 13.545582 7.484104 8.744359 29 C 6.293703 9.434045 12.306353 6.093257 7.850785 30 C 6.767360 10.324086 13.490232 7.287878 8.805464 31 C 8.192128 11.714632 14.750391 8.513097 10.042332 32 H 2.768076 2.334148 6.073402 3.304698 4.108406 33 H 3.279246 3.895068 7.443584 2.595741 2.072996 34 H 3.419293 2.311740 6.348560 3.355604 2.059644 35 H 4.382082 4.949540 6.938147 2.533828 5.195793 36 H 4.783438 3.898555 5.446899 3.106346 5.176051 37 H 3.817936 4.593895 7.066404 3.849431 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937728 2.570573 2.609591 5.841233 5.226695 41 H 8.360621 5.195206 2.598845 4.755505 5.457061 42 H 5.872051 3.465958 6.136056 4.881241 2.131899 43 H 2.446991 6.818266 11.112134 6.188152 6.699277 44 H 8.012784 6.391738 7.120601 4.611688 3.131301 45 H 4.435236 8.691448 12.674405 7.053108 7.960851 46 H 4.906616 7.457472 10.165161 4.003538 6.059304 47 H 6.777928 10.852840 14.536727 8.520241 9.643280 48 H 7.117243 9.915335 12.429098 6.252222 8.165002 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687234 12.670891 0.000000 10 C 3.232172 2.974924 4.500667 10.387169 0.000000 11 C 2.496566 4.452530 5.943760 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431971 1.547241 13 C 4.673630 3.425575 4.414785 11.831376 1.535104 14 C 3.026743 5.382885 7.028792 10.102134 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697881 12.930305 2.577881 17 C 5.502527 3.707319 4.733080 12.227379 2.548493 18 C 1.377410 5.985785 7.750074 6.865667 4.442679 19 C 6.853700 5.239609 5.250768 14.227875 3.868017 20 C 6.837827 4.736625 5.279761 13.581412 3.844575 21 C 6.050867 2.198907 1.324127 12.266732 3.605851 22 C 2.315013 6.473067 7.942385 7.775020 4.817371 23 C 7.398135 5.389908 5.500536 14.501207 4.333159 24 C 2.454107 6.699948 8.594405 5.395640 5.552545 25 C 6.391866 1.323749 1.353444 11.718764 4.127126 26 C 3.744472 7.867248 9.648224 4.833093 6.837168 27 C 2.830263 6.519995 8.595214 4.834193 5.618912 28 C 4.879039 8.727469 10.574347 3.510996 7.937365 29 C 4.215603 7.530054 9.619196 3.511841 6.911014 30 C 5.072752 8.581206 10.565708 2.592061 7.974752 31 C 6.467488 9.713000 11.701947 1.163303 9.292479 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959005 2.733402 4.160835 9.456408 2.160460 34 H 4.064227 3.303346 3.920077 11.116373 2.194224 35 H 2.798589 5.290657 7.175677 9.320286 2.832340 36 H 4.064583 5.509799 6.985932 11.067866 2.767950 37 H 3.259605 6.386873 7.987786 10.143522 3.502252 38 H 3.787305 1.919167 4.053384 9.723024 1.934201 39 H 5.276736 3.551237 4.963414 11.527746 2.709451 40 H 7.584708 6.076563 5.807842 15.066013 4.730802 41 H 7.580107 5.311261 5.864848 13.992357 4.714054 42 H 6.404372 3.228132 2.152663 12.874617 4.015817 43 H 3.358992 7.333575 8.684882 7.746745 5.836995 44 H 7.093867 2.103204 2.150176 11.876354 4.960919 45 H 4.108613 8.268915 9.891143 5.633876 7.126046 46 H 2.449200 5.792107 7.950340 5.653489 4.842507 47 H 5.845614 9.669670 11.438353 3.493412 8.914276 48 H 4.844466 7.677777 9.828020 3.495098 7.240486 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451846 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451855 4.839288 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174394 21 C 4.909165 2.534299 3.632314 6.128106 5.437431 22 C 3.914456 4.586226 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573365 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703798 8.343269 6.612470 4.731475 27 C 5.222221 5.834039 7.068982 5.375116 4.122397 28 C 7.364120 7.833538 9.448043 7.687357 5.979005 29 C 6.584771 7.100639 8.339039 6.647904 5.508027 30 C 7.546805 8.012319 9.451808 7.708000 6.309100 31 C 8.921244 9.334590 10.751229 9.014035 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767349 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784899 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712857 3.427753 5.394950 7.032608 42 H 5.102080 2.874217 3.940812 6.407419 5.623994 43 H 4.948574 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359820 6.873554 8.608880 6.922693 4.862769 46 H 4.569125 5.243199 6.226839 4.610561 3.714439 47 H 8.303686 8.731695 10.430345 8.664084 6.875782 48 H 7.047569 7.537448 8.590379 6.974416 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309819 6.823143 4.539401 4.998121 22 C 6.662067 7.301169 1.373723 8.014512 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806374 1.470258 9.272541 9.174830 25 C 4.909012 4.344959 7.247171 5.582475 5.079244 26 C 9.131683 9.162800 2.511226 10.497571 10.528370 27 C 8.125573 7.591348 2.482171 9.426569 8.962045 28 C 10.328417 10.158293 3.780536 11.686696 11.536701 29 C 9.446772 8.760179 3.762194 10.730754 10.120528 30 C 10.475697 9.983811 4.273635 11.798668 11.357597 31 C 11.821386 11.201799 5.702373 13.129902 12.565840 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626020 5.471877 5.749542 34 H 2.893114 4.123379 4.791475 4.169901 5.118118 35 H 4.555165 3.846194 4.095796 5.573912 4.995638 36 H 3.354996 3.006758 5.346971 4.136712 3.847505 37 H 4.532972 4.634490 4.297234 5.494606 5.578275 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148590 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709085 4.802746 7.097825 4.399687 5.370537 43 H 7.580686 8.340836 2.220199 8.922210 9.592993 44 H 5.795695 4.895660 7.950369 6.365757 5.536674 45 H 9.252862 9.552692 2.745430 10.621702 10.892864 46 H 7.366160 6.634766 2.669534 8.621623 7.993166 47 H 11.257997 11.186925 4.656070 12.625312 12.564317 48 H 9.788211 8.844350 4.629661 11.017193 10.171110 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 5.076291 8.854082 0.000000 24 C 7.812908 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632907 7.936446 0.000000 26 C 8.854158 3.027681 11.109461 1.403571 9.051384 27 C 7.977884 3.776789 9.771464 1.403093 7.746549 28 C 9.890404 4.411200 12.214859 2.425722 9.873905 29 C 9.111291 4.959017 11.006273 2.426446 8.687987 30 C 10.011954 5.219547 12.173841 2.803580 9.712898 31 C 11.236824 6.624656 13.444646 4.232337 10.787665 32 H 4.950061 4.212256 4.841754 5.688400 6.038216 33 H 3.199774 3.826417 6.132547 4.651841 3.870960 34 H 2.647395 4.612498 5.109530 6.054393 4.137541 35 H 6.407853 4.868181 5.731297 4.899208 6.525042 36 H 6.153339 5.780612 4.319318 6.397739 6.581119 37 H 7.009286 4.632292 5.934584 5.357810 7.592442 38 H 3.677856 5.671851 5.127316 5.626448 3.140401 39 H 4.690074 7.285651 3.373301 7.430871 4.281884 40 H 5.052405 8.513985 2.162603 9.986606 6.332228 41 H 5.781123 9.439606 2.145291 9.847982 5.544021 42 H 1.081150 6.945824 5.172673 8.202897 3.150063 43 H 7.615152 1.080629 9.825364 2.948838 8.472395 44 H 3.136140 8.483322 6.223774 8.498374 1.081456 45 H 9.006004 2.731113 11.351993 2.165336 9.430482 46 H 7.377117 4.041455 8.868285 2.147004 7.039454 47 H 10.741326 5.070965 13.204122 3.408789 10.785313 48 H 9.438661 5.900823 11.160643 3.409767 8.788974 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077180 7.520990 8.393963 33 H 5.726931 4.968754 6.830308 6.206180 7.042094 34 H 7.078019 6.518587 8.298443 7.825357 8.634199 35 H 6.239142 4.685559 7.179497 5.872980 7.027566 36 H 7.693911 6.363920 8.753228 7.604941 8.719588 37 H 6.520953 5.546268 7.618149 6.798619 7.744314 38 H 6.947253 5.287087 7.803150 6.362815 7.553245 39 H 8.816963 7.036609 9.704626 8.113024 9.396318 40 H 11.152718 10.249101 12.390749 11.580714 12.592615 41 H 11.227072 9.504561 12.162629 10.585342 11.875637 42 H 9.175512 8.528809 10.292047 9.718055 10.544341 43 H 2.920389 4.323113 4.256625 5.323686 5.300928 44 H 9.611941 8.158321 10.322205 8.977848 10.035290 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359723 3.254419 0.000000 34 H 9.995492 2.607707 1.779207 0.000000 35 H 8.269373 3.059453 4.260705 4.746758 0.000000 36 H 9.998983 2.497796 4.715415 4.528803 1.776171 37 H 9.053537 2.474964 4.853548 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460425 3.488485 39 H 10.545584 4.314897 4.529922 4.582021 3.542636 40 H 13.950589 4.493969 6.149612 4.651046 6.443965 41 H 13.021034 5.801973 6.602777 6.117936 5.556873 42 H 11.815335 4.914415 3.582834 2.547754 6.843737 43 H 6.635424 5.144819 4.667959 5.394809 5.924298 44 H 11.012740 6.969253 4.765678 5.189723 7.119830 45 H 4.581346 6.841908 5.914026 7.086222 6.709208 46 H 4.597525 5.574537 4.499267 6.023875 3.819675 47 H 2.675549 8.954856 7.709797 9.131255 8.201731 48 H 2.676028 8.049928 6.707739 8.356728 6.084916 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163709 4.706427 2.416180 0.000000 40 H 4.939752 6.139084 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420313 7.186799 4.508975 5.358827 4.694179 43 H 6.815409 5.592007 6.667454 8.346792 9.353491 44 H 7.264908 8.338174 3.664634 4.667073 7.150658 45 H 8.008635 6.741292 7.464036 9.318911 11.187820 46 H 5.527979 4.924980 4.392407 6.023742 9.496636 47 H 9.741272 8.536210 8.827653 10.760012 13.291296 48 H 7.847358 7.205695 6.459272 8.091238 11.925075 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485038 7.610281 0.000000 44 H 5.812578 4.167134 9.292792 0.000000 45 H 11.663413 9.204592 2.256697 10.073661 0.000000 46 H 8.488627 7.991766 4.794798 7.426556 4.297770 47 H 13.212226 11.095378 4.704871 11.240376 2.452714 48 H 10.531456 10.134432 6.345757 8.960427 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797802815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3398 3182. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2545 2089. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000613 -0.000003069 -0.000002140 2 9 0.000000391 -0.000002196 -0.000000530 3 9 -0.000000290 0.000001471 0.000000259 4 8 -0.000000311 0.000001420 0.000000587 5 7 0.000000097 -0.000000988 0.000003071 6 7 0.000000156 -0.000000242 -0.000001506 7 7 -0.000000176 0.000000358 0.000003732 8 7 0.000000083 -0.000000982 0.000005335 9 7 -0.000000311 0.000002243 -0.000000597 10 6 -0.000000022 0.000000056 0.000000198 11 6 0.000000036 -0.000000310 -0.000001587 12 6 0.000000160 -0.000001273 0.000001414 13 6 -0.000000119 0.000000462 0.000000161 14 6 -0.000000116 0.000001058 -0.000002739 15 6 0.000000189 -0.000001125 -0.000001576 16 6 0.000000120 -0.000000713 -0.000000104 17 6 -0.000000321 0.000001967 0.000000596 18 6 0.000000199 -0.000001215 -0.000001565 19 6 0.000000139 -0.000000387 -0.000000074 20 6 -0.000000441 0.000002359 0.000000560 21 6 0.000000236 -0.000001755 0.000003953 22 6 0.000000570 -0.000002821 -0.000001961 23 6 -0.000000215 0.000001174 0.000000219 24 6 0.000000127 -0.000000502 -0.000001395 25 6 -0.000000233 0.000000383 0.000005170 26 6 0.000000340 -0.000001390 -0.000001639 27 6 -0.000000150 0.000001116 -0.000000985 28 6 0.000000186 -0.000000665 -0.000001523 29 6 -0.000000215 0.000001808 -0.000000679 30 6 -0.000000065 0.000000947 -0.000001006 31 6 -0.000000513 0.000001545 -0.000000654 32 1 0.000000277 -0.000001290 -0.000001994 33 1 0.000000213 -0.000001411 0.000001420 34 1 0.000000416 -0.000002390 0.000000970 35 1 -0.000000288 0.000002007 -0.000002395 36 1 -0.000000202 0.000001555 -0.000002716 37 1 -0.000000025 0.000000694 -0.000003970 38 1 -0.000000294 0.000001542 0.000001793 39 1 -0.000000524 0.000002897 0.000000778 40 1 0.000000231 -0.000001326 -0.000000384 41 1 -0.000000654 0.000003555 0.000000819 42 1 0.000000447 -0.000002861 0.000003565 43 1 0.000000704 -0.000003756 -0.000002181 44 1 -0.000000361 0.000001230 0.000006057 45 1 0.000000505 -0.000002614 -0.000002058 46 1 -0.000000301 0.000001773 -0.000000715 47 1 0.000000257 -0.000001377 -0.000001665 48 1 -0.000000547 0.000003035 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001649 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 0.000000028 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 38 Trust test= 0.00D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00225 0.00264 0.00347 0.00515 Eigenvalues --- 0.00609 0.00979 0.01322 0.01424 0.01490 Eigenvalues --- 0.01794 0.01870 0.01952 0.02050 0.02063 Eigenvalues --- 0.02124 0.02132 0.02157 0.02161 0.02172 Eigenvalues --- 0.02172 0.02188 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02286 0.02463 Eigenvalues --- 0.02506 0.02594 0.02915 0.03882 0.04776 Eigenvalues --- 0.04829 0.04915 0.05500 0.05597 0.05686 Eigenvalues --- 0.05774 0.05893 0.06213 0.06658 0.06892 Eigenvalues --- 0.07345 0.08132 0.08643 0.09330 0.12446 Eigenvalues --- 0.14653 0.15187 0.15651 0.15968 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16020 0.16090 0.16122 0.16855 0.17205 Eigenvalues --- 0.18034 0.18743 0.19947 0.21968 0.22069 Eigenvalues --- 0.22694 0.22759 0.23346 0.23740 0.24122 Eigenvalues --- 0.24204 0.24540 0.24766 0.24943 0.25014 Eigenvalues --- 0.25060 0.25531 0.25879 0.26560 0.26778 Eigenvalues --- 0.27230 0.28343 0.29159 0.29610 0.30962 Eigenvalues --- 0.32045 0.32807 0.33490 0.34446 0.34498 Eigenvalues --- 0.34510 0.34544 0.34803 0.34980 0.35348 Eigenvalues --- 0.35396 0.35411 0.35439 0.35491 0.35534 Eigenvalues --- 0.35560 0.35615 0.35719 0.35976 0.36074 Eigenvalues --- 0.36307 0.41283 0.41633 0.42336 0.42456 Eigenvalues --- 0.42913 0.44038 0.44943 0.45379 0.46222 Eigenvalues --- 0.46580 0.46964 0.47366 0.47493 0.47665 Eigenvalues --- 0.48097 0.48653 0.49151 0.49898 0.51895 Eigenvalues --- 0.53119 0.54231 0.55677 0.56504 0.61273 Eigenvalues --- 0.63889 0.66744 1.26154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.37517341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75575 0.24425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 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1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 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1.92737 A55 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 -0.00000 0.00000 0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 -0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 -0.00000 0.00000 2.10154 A71 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 -0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 -0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 -0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 -0.00000 0.00000 -0.00000 -0.72242 D7 1.40045 0.00000 -0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98308 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00001 0.00001 2.12441 D14 -2.07225 0.00000 0.00000 0.00001 0.00001 -2.07224 D15 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D16 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 -0.00000 -0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 -0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11940 -0.00000 -0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 -0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00001 0.00001 -0.92028 D31 1.24953 0.00000 0.00000 0.00001 0.00001 1.24954 D32 -2.98550 0.00000 0.00000 0.00001 0.00001 -2.98549 D33 -2.99049 0.00000 0.00000 0.00001 0.00001 -2.99048 D34 -0.82067 0.00000 0.00000 0.00001 0.00001 -0.82066 D35 1.22749 0.00000 0.00000 0.00001 0.00001 1.22749 D36 1.17589 0.00000 0.00000 0.00001 0.00001 1.17589 D37 -2.93748 0.00000 0.00000 0.00001 0.00001 -2.93748 D38 -0.88933 0.00000 0.00000 0.00001 0.00001 -0.88932 D39 1.15859 -0.00000 -0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 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0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93368 0.00000 0.00000 0.00001 0.00001 1.93369 D64 -1.23942 0.00000 0.00000 0.00001 0.00001 -1.23941 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94252 0.00000 0.00000 0.00001 0.00002 0.94254 D67 -0.10430 0.00000 0.00000 0.00001 0.00001 -0.10429 D68 3.00578 0.00000 0.00000 0.00001 0.00001 3.00580 D69 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 -0.00000 -0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 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D116 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.667890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716903 2.570075 2 9 0 -3.569138 -1.124032 1.740382 3 9 0 -7.011483 -1.113597 -1.428623 4 8 0 -0.871653 0.275420 -1.264331 5 7 0 -2.122050 2.042587 0.714909 6 7 0 1.547882 -1.021107 0.236552 7 7 0 -1.813688 2.737674 -0.402183 8 7 0 -3.474214 3.765191 0.724578 9 7 0 8.648116 0.957645 -1.666359 10 6 0 -1.559275 -0.214796 -0.140726 11 6 0 -0.888228 -1.566567 0.262679 12 6 0 -1.431717 0.804091 1.016666 13 6 0 -3.037260 -0.461104 -0.474547 14 6 0 -0.806530 -2.523776 -0.929613 15 6 0 0.476511 -1.386729 0.873049 16 6 0 -3.968857 -0.899532 0.467980 17 6 0 -3.518360 -0.256814 -1.770154 18 6 0 2.650203 -0.972076 1.061019 19 6 0 -5.304778 -1.125900 0.179669 20 6 0 -4.850686 -0.470467 -2.111007 21 6 0 -3.113200 2.666960 1.370233 22 6 0 2.403004 -1.318258 2.367222 23 6 0 -5.723129 -0.901914 -1.123811 24 6 0 3.945433 -0.566072 0.496044 25 6 0 -2.654837 3.758617 -0.352635 26 6 0 5.122845 -0.581260 1.259904 27 6 0 4.015298 -0.150097 -0.842147 28 6 0 6.332344 -0.190454 0.709805 29 6 0 5.219909 0.242440 -1.403868 30 6 0 6.388317 0.225293 -0.629176 31 6 0 7.633863 0.628867 -1.201096 32 1 0 -1.530546 -2.010860 1.029097 33 1 0 -0.372743 1.027405 1.169490 34 1 0 -1.852037 0.410583 1.942016 35 1 0 -0.151254 -2.114482 -1.699836 36 1 0 -1.797570 -2.688160 -1.360245 37 1 0 -0.407142 -3.489008 -0.607511 38 1 0 -1.065082 1.231389 -1.326244 39 1 0 -2.813448 0.072245 -2.525213 40 1 0 -5.990430 -1.464555 0.947139 41 1 0 -5.210747 -0.308489 -3.120706 42 1 0 -3.527616 2.296600 2.297584 43 1 0 3.086166 -1.357610 3.203584 44 1 0 -2.668010 4.520413 -1.120126 45 1 0 5.101847 -0.905952 2.294895 46 1 0 3.106812 -0.138579 -1.433617 47 1 0 7.236277 -0.207031 1.309236 48 1 0 5.262404 0.563577 -2.439258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615409 4.273546 6.297133 0.000000 5 N 5.081779 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334417 8.720327 3.128543 4.804524 7 N 5.937207 4.752365 6.550034 2.773703 1.351343 8 N 7.162666 4.994534 6.399306 4.786187 2.189932 9 N 9.353058 12.853038 15.797773 9.552647 11.083502 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840941 12 C 3.678137 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919056 14 C 3.914315 4.089029 6.382716 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024678 4.305547 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260108 3.616423 3.612843 2.746669 3.662304 18 C 2.538211 6.258181 9.978302 4.400791 5.655297 19 C 6.536400 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965126 3.836210 6.109240 4.205345 1.342262 22 C 1.712383 6.008090 10.152975 5.143089 5.873801 23 C 7.497421 3.590629 1.340737 4.994265 5.001875 24 C 3.979492 7.637309 11.138140 5.197244 6.608128 25 C 7.079333 5.390449 6.623941 4.017910 2.090042 26 C 4.703976 8.722158 12.439996 6.560462 7.724642 27 C 4.975926 8.071040 11.084322 4.923575 6.700696 28 C 6.078850 9.998651 13.545582 7.484104 8.744328 29 C 6.293703 9.434030 12.306357 6.093249 7.850740 30 C 6.767359 10.324070 13.490234 7.287873 8.805423 31 C 8.192128 11.714614 14.750394 8.513091 10.042287 32 H 2.768075 2.334149 6.073396 3.304698 4.108409 33 H 3.279265 3.895067 7.443584 2.595742 2.072996 34 H 3.419301 2.311739 6.348560 3.355605 2.059644 35 H 4.382076 4.949547 6.938160 2.533824 5.195791 36 H 4.783432 3.898569 5.446909 3.106336 5.176052 37 H 3.817924 4.593902 7.066409 3.849428 5.940391 38 H 5.212342 4.606789 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854695 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872057 3.465966 6.136073 4.881244 2.131899 43 H 2.446991 6.818254 11.112129 6.188164 6.699280 44 H 8.012800 6.391737 7.120604 4.611688 3.131302 45 H 4.435236 8.691435 12.674403 7.053115 7.960837 46 H 4.906616 7.457459 10.165165 4.003527 6.059261 47 H 6.777927 10.852824 14.536727 8.520242 9.643251 48 H 7.117243 9.915319 12.429103 6.252210 8.164950 6 7 8 9 10 6 N 0.000000 7 N 5.082969 0.000000 8 N 6.954729 2.254490 0.000000 9 N 7.612480 10.687188 12.670824 0.000000 10 C 3.232167 2.974923 4.500670 10.387156 0.000000 11 C 2.496566 4.452529 5.943763 10.051602 1.562155 12 C 3.580214 2.428534 3.609047 10.431934 1.547241 13 C 4.673628 3.425573 4.414793 11.831369 1.535104 14 C 3.026749 5.382881 7.028797 10.102149 2.553499 15 C 1.298708 4.886914 6.494039 8.872418 2.558436 16 C 5.522929 4.316388 4.697888 12.930295 2.577881 17 C 5.502529 3.707319 4.733092 12.227380 2.548493 18 C 1.377410 5.985777 7.750056 6.865667 4.442676 19 C 6.853698 5.239606 5.250778 14.227869 3.868017 20 C 6.837829 4.736624 5.279774 13.581417 3.844575 21 C 6.050847 2.198907 1.324127 12.266670 3.605855 22 C 2.315013 6.473074 7.942382 7.775020 4.817374 23 C 7.398135 5.389905 5.500548 14.501208 4.333159 24 C 2.454108 6.699928 8.594372 5.395639 5.552539 25 C 6.391850 1.323749 1.353444 11.718706 4.127126 26 C 3.744472 7.867233 9.648193 4.833092 6.837163 27 C 2.830263 6.519959 8.595167 4.834193 5.618901 28 C 4.879039 8.727445 10.574305 3.510995 7.937358 29 C 4.215603 7.530010 9.619139 3.511841 6.911001 30 C 5.072752 8.581170 10.565654 2.592061 7.974741 31 C 6.467488 9.712958 11.701885 1.163303 9.292467 32 H 3.329333 4.967626 6.101913 10.939958 2.143632 33 H 2.958982 2.733404 4.160833 9.456364 2.160460 34 H 4.064209 3.303346 3.920077 11.116334 2.194224 35 H 2.798595 5.290652 7.175680 9.320301 2.832341 36 H 4.064588 5.509793 6.985940 11.067880 2.767949 37 H 3.259616 6.386870 7.987790 10.143549 3.502252 38 H 3.787301 1.919165 4.053386 9.723005 1.934201 39 H 5.276739 3.551238 4.963426 11.527751 2.709451 40 H 7.584704 6.076560 5.807850 15.066004 4.730802 41 H 7.580111 5.311261 5.864863 13.992367 4.714054 42 H 6.404351 3.228132 2.152663 12.874552 4.015822 43 H 3.358992 7.333585 8.684880 7.746744 5.836999 44 H 7.093854 2.103204 2.150176 11.876296 4.960919 45 H 4.108613 8.268910 9.891122 5.633875 7.126044 46 H 2.449200 5.792064 7.950291 5.653489 4.842494 47 H 5.845614 9.669649 11.438312 3.493411 8.914269 48 H 4.844466 7.677724 9.827954 3.495098 7.240471 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875486 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819914 4.490294 17 C 3.572878 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451832 5.913230 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839297 5.828560 20 C 4.747304 4.805849 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632322 6.128111 5.437427 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180840 6.531312 24 C 4.941633 5.573342 7.050608 5.333503 3.584554 25 C 5.644211 3.478539 4.238769 6.574010 6.146725 26 C 6.172381 6.703779 8.343266 6.612476 4.731475 27 C 5.222222 5.834007 7.068977 5.375130 4.122398 28 C 7.364121 7.833513 9.448038 7.687366 5.979005 29 C 6.584773 7.100603 8.339032 6.647920 5.508027 30 C 7.546806 8.012287 9.451802 7.708013 6.309100 31 C 8.921245 9.334555 10.751222 9.014049 7.719610 32 H 1.094241 2.816713 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129722 35 H 2.166750 4.187724 3.544576 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750725 39 H 3.763579 3.871652 2.130677 3.648697 4.949811 40 H 5.148918 5.092490 3.427728 5.613998 6.467835 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102084 2.874217 3.940824 6.407427 5.623988 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359820 6.873542 8.608877 6.922696 4.862769 46 H 4.569126 5.243163 6.226834 4.610577 3.714440 47 H 8.303686 8.731672 10.430341 8.664092 6.875782 48 H 7.047571 7.537407 8.590371 6.974434 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824830 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777045 4.309830 6.823122 4.539410 4.998133 22 C 6.662061 7.301171 1.373723 8.014506 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921362 7.806376 1.470258 9.272535 9.174833 25 C 4.909014 4.344965 7.247159 5.582477 5.079250 26 C 9.131675 9.162802 2.511226 10.497565 10.528373 27 C 8.125565 7.591349 2.482171 9.426564 8.962049 28 C 10.328408 10.158295 3.780536 11.686690 11.536704 29 C 9.446763 8.760181 3.762194 10.730750 10.120532 30 C 10.475688 9.983812 4.273635 11.798662 11.357601 31 C 11.821376 11.201800 5.702372 13.129895 12.565844 32 H 2.737747 3.855371 4.307987 3.968565 4.822488 33 H 4.139714 4.492842 3.626003 5.471877 5.749543 34 H 2.893114 4.123379 4.791457 4.169900 5.118118 35 H 4.555175 3.846202 4.095799 5.573925 4.995648 36 H 3.355009 3.006757 5.346975 4.136725 3.847508 37 H 4.532977 4.634490 4.297242 5.494613 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655405 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709097 4.802760 7.097801 4.399702 5.370553 43 H 7.580680 8.340838 2.220199 8.922202 9.592993 44 H 5.795696 4.895664 7.950359 6.365757 5.536678 45 H 9.252855 9.552695 2.745430 10.621695 10.892866 46 H 7.366153 6.634767 2.669534 8.621620 7.993171 47 H 11.257988 11.186927 4.656070 12.625304 12.564320 48 H 9.788202 8.844351 4.629661 11.017189 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076302 8.854078 0.000000 24 C 7.812874 2.538933 9.809068 0.000000 25 C 2.090476 7.665119 5.632911 7.936420 0.000000 26 C 8.854126 3.027681 11.109459 1.403571 9.051362 27 C 7.977839 3.776789 9.771465 1.403093 7.746507 28 C 9.890363 4.411200 12.214858 2.425722 9.873873 29 C 9.111237 4.959017 11.006274 2.426446 8.687935 30 C 10.011903 5.219547 12.173841 2.803580 9.712852 31 C 11.236766 6.624656 13.444646 4.232337 10.787612 32 H 4.950067 4.212255 4.841749 5.688401 6.038219 33 H 3.199771 3.826418 6.132547 4.651812 3.870960 34 H 2.647396 4.612491 5.109530 6.054367 4.137541 35 H 6.407856 4.868179 5.731310 4.899215 6.525041 36 H 6.153348 5.780611 4.319328 6.397746 6.581118 37 H 7.009291 4.632290 5.934589 5.357826 7.592442 38 H 3.677858 5.671862 5.127316 5.626443 3.140401 39 H 4.690085 7.285657 3.373301 7.430877 4.281891 40 H 5.052413 8.513976 2.162603 9.986599 6.332230 41 H 5.781136 9.439608 2.145292 9.847988 5.544028 42 H 1.081150 6.945812 5.172689 8.202859 3.150063 43 H 7.615147 1.080629 9.825359 2.948838 8.472402 44 H 3.136140 8.483329 6.223776 8.498351 1.081456 45 H 9.005981 2.731113 11.351990 2.165336 9.430470 46 H 7.377070 4.041455 8.868287 2.147004 7.039408 47 H 10.741286 5.070965 13.204121 3.408789 10.785283 48 H 9.438600 5.900823 11.160645 3.409767 8.788912 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718823 2.452913 2.453083 1.428757 32 H 6.809159 6.141692 8.077182 7.520992 8.393965 33 H 5.726908 4.968712 6.830277 6.206135 7.042054 34 H 7.077995 6.518554 8.298415 7.825320 8.634165 35 H 6.239147 4.685573 7.179505 5.872995 7.027578 36 H 7.693917 6.363931 8.753236 7.604954 8.719600 37 H 6.520966 5.546292 7.618166 6.798646 7.744338 38 H 6.947251 5.287070 7.803143 6.362795 7.553231 39 H 8.816969 7.036613 9.704632 8.113028 9.396323 40 H 11.152709 10.249095 12.390740 11.580707 12.592607 41 H 11.227078 9.504569 12.162636 10.585351 11.875645 42 H 9.175474 8.528762 10.292001 9.717999 10.544286 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611922 8.158281 10.322175 8.977797 10.035246 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359680 3.254424 0.000000 34 H 9.995454 2.607712 1.779207 0.000000 35 H 8.269387 3.059453 4.260697 4.746756 0.000000 36 H 9.998996 2.497797 4.715412 4.528807 1.776171 37 H 9.053562 2.474963 4.853546 4.877973 1.774253 38 H 8.720684 4.034410 2.598005 3.460426 3.488481 39 H 10.545588 4.314891 4.529923 4.582022 3.542640 40 H 13.950581 4.493967 6.149611 4.651045 6.443978 41 H 13.021043 5.801966 6.602778 6.117937 5.556883 42 H 11.815274 4.914424 3.582830 2.547754 6.843743 43 H 6.635423 5.144819 4.667964 5.394804 5.924294 44 H 11.012687 6.969255 4.765679 5.189724 7.119828 45 H 4.581345 6.841908 5.914013 7.086205 6.709210 46 H 4.597525 5.574539 4.499221 6.023841 3.819693 47 H 2.675549 8.954857 7.709770 9.131228 8.201738 48 H 2.676028 8.049930 6.707688 8.356688 6.084935 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987550 4.819918 0.000000 39 H 3.163700 4.706423 2.416180 0.000000 40 H 4.939768 6.139093 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420327 7.186807 4.508977 5.358839 4.694193 43 H 6.815407 5.592003 6.667467 8.346799 9.353480 44 H 7.264905 8.338173 3.664634 4.667078 7.150658 45 H 8.008637 6.741298 7.464040 9.318917 11.187811 46 H 5.527993 4.925007 4.392384 6.023746 9.496632 47 H 9.741279 8.536225 8.827648 10.760018 13.291286 48 H 7.847375 7.205726 6.459245 8.091241 11.925070 41 42 43 44 45 41 H 0.000000 42 H 6.243179 0.000000 43 H 10.485040 7.610269 0.000000 44 H 5.812583 4.167134 9.292802 0.000000 45 H 11.663417 9.204563 2.256697 10.073653 0.000000 46 H 8.488635 7.991720 4.794798 7.426510 4.297770 47 H 13.212233 11.095332 4.704871 11.240349 2.452714 48 H 10.531466 10.134371 6.345757 8.960364 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739703 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802223564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2139 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000592 -0.000003073 -0.000002072 2 9 0.000000401 -0.000002215 -0.000000454 3 9 -0.000000264 0.000001482 0.000000250 4 8 -0.000000245 0.000001479 0.000000645 5 7 0.000000070 -0.000000895 0.000002975 6 7 0.000000022 -0.000000270 -0.000001418 7 7 -0.000000138 0.000000408 0.000003798 8 7 0.000000006 -0.000001023 0.000005366 9 7 -0.000000415 0.000002191 -0.000000566 10 6 -0.000000048 0.000000128 0.000000174 11 6 0.000000146 -0.000000413 -0.000001569 12 6 0.000000216 -0.000001287 0.000001346 13 6 -0.000000088 0.000000438 0.000000217 14 6 -0.000000129 0.000001061 -0.000002743 15 6 0.000000232 -0.000001010 -0.000001697 16 6 0.000000144 -0.000000673 -0.000000195 17 6 -0.000000371 0.000002000 0.000000547 18 6 0.000000301 -0.000001232 -0.000001623 19 6 0.000000045 -0.000000399 -0.000000140 20 6 -0.000000410 0.000002361 0.000000566 21 6 0.000000213 -0.000001767 0.000003927 22 6 0.000000510 -0.000002756 -0.000001973 23 6 -0.000000213 0.000001128 0.000000276 24 6 0.000000117 -0.000000502 -0.000001406 25 6 -0.000000150 0.000000302 0.000005139 26 6 0.000000274 -0.000001375 -0.000001674 27 6 -0.000000184 0.000001090 -0.000000904 28 6 0.000000137 -0.000000701 -0.000001424 29 6 -0.000000347 0.000001795 -0.000000717 30 6 -0.000000162 0.000000893 -0.000000960 31 6 -0.000000139 0.000001678 -0.000000800 32 1 0.000000291 -0.000001299 -0.000001964 33 1 0.000000225 -0.000001450 0.000001409 34 1 0.000000399 -0.000002393 0.000000978 35 1 -0.000000301 0.000001994 -0.000002384 36 1 -0.000000204 0.000001543 -0.000002729 37 1 -0.000000026 0.000000682 -0.000003980 38 1 -0.000000326 0.000001524 0.000001806 39 1 -0.000000540 0.000002920 0.000000792 40 1 0.000000252 -0.000001333 -0.000000377 41 1 -0.000000651 0.000003552 0.000000838 42 1 0.000000418 -0.000002866 0.000003585 43 1 0.000000721 -0.000003772 -0.000002165 44 1 -0.000000368 0.000001247 0.000006072 45 1 0.000000514 -0.000002619 -0.000002048 46 1 -0.000000298 0.000001772 -0.000000717 47 1 0.000000294 -0.000001382 -0.000001666 48 1 -0.000000522 0.000003035 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 Search for a local minimum. Step number 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 39 DE= 5.46D-12 DEPred=-4.67D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00209 0.00242 0.00348 0.00510 Eigenvalues --- 0.00603 0.00978 0.01316 0.01428 0.01487 Eigenvalues --- 0.01795 0.01883 0.01942 0.02050 0.02063 Eigenvalues --- 0.02124 0.02131 0.02158 0.02161 0.02172 Eigenvalues --- 0.02174 0.02188 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02287 0.02458 Eigenvalues --- 0.02505 0.02612 0.02907 0.03881 0.04814 Eigenvalues --- 0.04821 0.04919 0.05500 0.05598 0.05687 Eigenvalues --- 0.05781 0.05900 0.06203 0.06666 0.06892 Eigenvalues --- 0.07358 0.08133 0.08663 0.09341 0.12448 Eigenvalues --- 0.14692 0.15206 0.15679 0.15970 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16015 Eigenvalues --- 0.16020 0.16089 0.16119 0.16883 0.17255 Eigenvalues --- 0.18025 0.18727 0.20070 0.21976 0.22064 Eigenvalues --- 0.22713 0.22753 0.23357 0.23732 0.24127 Eigenvalues --- 0.24222 0.24570 0.24770 0.24942 0.25014 Eigenvalues --- 0.25064 0.25529 0.25875 0.26536 0.26781 Eigenvalues --- 0.27267 0.28354 0.29218 0.29654 0.30982 Eigenvalues --- 0.32017 0.32845 0.33545 0.34444 0.34497 Eigenvalues --- 0.34507 0.34545 0.34807 0.35004 0.35347 Eigenvalues --- 0.35397 0.35416 0.35444 0.35495 0.35535 Eigenvalues --- 0.35560 0.35615 0.35724 0.35984 0.36090 Eigenvalues --- 0.36314 0.41298 0.41652 0.42342 0.42448 Eigenvalues --- 0.42912 0.44042 0.44956 0.45386 0.46226 Eigenvalues --- 0.46605 0.47062 0.47361 0.47498 0.47714 Eigenvalues --- 0.48111 0.48666 0.49260 0.49828 0.51919 Eigenvalues --- 0.53104 0.54235 0.55694 0.56528 0.61313 Eigenvalues --- 0.63885 0.66772 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.10505868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89525187D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 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3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.065548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716862 2.570081 2 9 0 -3.569146 -1.124058 1.740367 3 9 0 -7.011468 -1.113610 -1.428662 4 8 0 -0.871649 0.275454 -1.264308 5 7 0 -2.122080 2.042587 0.714942 6 7 0 1.547890 -1.021096 0.236551 7 7 0 -1.813712 2.737692 -0.402138 8 7 0 -3.474269 3.765170 0.724613 9 7 0 8.648140 0.957563 -1.666394 10 6 0 -1.559277 -0.214780 -0.140714 11 6 0 -0.888221 -1.566551 0.262680 12 6 0 -1.431736 0.804094 1.016689 13 6 0 -3.037257 -0.461096 -0.474550 14 6 0 -0.806518 -2.523750 -0.929620 15 6 0 0.476517 -1.386708 0.873050 16 6 0 -3.968857 -0.899545 0.467965 17 6 0 -3.518349 -0.256792 -1.770157 18 6 0 2.650209 -0.972058 1.061018 19 6 0 -5.304774 -1.125921 0.179641 20 6 0 -4.850672 -0.470452 -2.111022 21 6 0 -3.113248 2.666936 1.370259 22 6 0 2.403008 -1.318224 2.367225 23 6 0 -5.723118 -0.901920 -1.123838 24 6 0 3.945443 -0.566071 0.496038 25 6 0 -2.654877 3.758623 -0.352588 26 6 0 5.122845 -0.581201 1.259915 27 6 0 4.015321 -0.150171 -0.842175 28 6 0 6.332347 -0.190417 0.709809 29 6 0 5.219936 0.242344 -1.403903 30 6 0 6.388334 0.225253 -0.629196 31 6 0 7.633884 0.628803 -1.201124 32 1 0 -1.530536 -2.010854 1.029094 33 1 0 -0.372766 1.027418 1.169523 34 1 0 -1.852059 0.410572 1.942033 35 1 0 -0.151248 -2.114445 -1.699841 36 1 0 -1.797558 -2.688139 -1.360250 37 1 0 -0.407121 -3.488981 -0.607526 38 1 0 -1.065085 1.231423 -1.326212 39 1 0 -2.813436 0.072284 -2.525207 40 1 0 -5.990429 -1.464592 0.947103 41 1 0 -5.210727 -0.308463 -3.120721 42 1 0 -3.527671 2.296558 2.297600 43 1 0 3.086169 -1.357573 3.203588 44 1 0 -2.668051 4.520428 -1.120069 45 1 0 5.101837 -0.905829 2.294926 46 1 0 3.106843 -0.138697 -1.433657 47 1 0 7.236273 -0.206949 1.309252 48 1 0 5.262441 0.563421 -2.439312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615392 4.273546 6.297134 0.000000 5 N 5.081757 3.629482 6.201833 2.933217 0.000000 6 N 2.562413 5.334428 8.720327 3.128544 4.804549 7 N 5.937182 4.752367 6.550034 2.773705 1.351343 8 N 7.162645 4.994528 6.399287 4.786184 2.189932 9 N 9.353060 12.853064 15.797773 9.552661 11.083577 10 C 3.864939 2.899108 5.673896 1.405569 2.478830 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678116 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419935 2.919053 14 C 3.914326 4.089019 6.382707 2.819894 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305551 16 C 5.230219 1.352472 3.591727 3.738193 3.482488 17 C 6.260104 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258194 9.978304 4.400786 5.655316 19 C 6.536405 2.334154 2.345122 4.868412 4.522779 20 C 7.405039 4.111290 2.355485 4.135930 4.663330 21 C 5.965107 3.836204 6.109223 4.205341 1.342262 22 C 1.712383 6.008100 10.152979 5.143075 5.873798 23 C 7.497424 3.590629 1.340737 4.994266 5.001871 24 C 3.979493 7.637326 11.138141 5.197245 6.608165 25 C 7.079308 5.390447 6.623932 4.017909 2.090041 26 C 4.703976 8.722169 12.439995 6.560451 7.724648 27 C 4.975927 8.071067 11.084325 4.923599 6.700783 28 C 6.078851 9.998665 13.545581 7.484099 8.744350 29 C 6.293704 9.434058 12.306359 6.093274 7.850832 30 C 6.767361 10.324092 13.490234 7.287884 8.805484 31 C 8.192129 11.714639 14.750394 8.513104 10.042356 32 H 2.768077 2.334148 6.073404 3.304698 4.108406 33 H 3.279238 3.895068 7.443584 2.595740 2.072996 34 H 3.419285 2.311741 6.348560 3.355604 2.059644 35 H 4.382087 4.949538 6.938144 2.533828 5.195793 36 H 4.783441 3.898552 5.446897 3.106348 5.176051 37 H 3.817943 4.593895 7.066404 3.849432 5.940391 38 H 5.212320 4.606790 6.392898 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324152 3.854690 40 H 6.937727 2.570573 2.609591 5.841233 5.226694 41 H 8.360619 5.195206 2.598845 4.755505 5.457059 42 H 5.872043 3.465955 6.136051 4.881240 2.131899 43 H 2.446990 6.818266 11.112134 6.188149 6.699276 44 H 8.012775 6.391736 7.120596 4.611688 3.131301 45 H 4.435238 8.691438 12.674401 7.053092 7.960809 46 H 4.906617 7.457492 10.165171 4.003573 6.059381 47 H 6.777928 10.852834 14.536724 8.520230 9.643255 48 H 7.117244 9.915353 12.429106 6.252249 8.165071 6 7 8 9 10 6 N 0.000000 7 N 5.082990 0.000000 8 N 6.954756 2.254490 0.000000 9 N 7.612480 10.687262 12.670927 0.000000 10 C 3.232176 2.974924 4.500666 10.387177 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580239 2.428534 3.609047 10.431989 1.547241 13 C 4.673632 3.425573 4.414782 11.831382 1.535104 14 C 3.026740 5.382885 7.028791 10.102125 2.553499 15 C 1.298708 4.886915 6.494043 8.872418 2.558435 16 C 5.522936 4.316390 4.697877 12.930311 2.577880 17 C 5.502528 3.707317 4.733076 12.227383 2.548493 18 C 1.377410 5.985789 7.750080 6.865668 4.442680 19 C 6.853702 5.239607 5.250763 14.227880 3.868017 20 C 6.837828 4.736623 5.279755 13.581416 3.844575 21 C 6.050875 2.198907 1.324127 12.266763 3.605850 22 C 2.315013 6.473064 7.942383 7.775022 4.817369 23 C 7.398136 5.389906 5.500530 14.501211 4.333159 24 C 2.454107 6.699958 8.594418 5.395640 5.552549 25 C 6.391873 1.323749 1.353444 11.718798 4.127125 26 C 3.744474 7.867230 9.648205 4.833093 6.837162 27 C 2.830261 6.520048 8.595271 4.834193 5.618929 28 C 4.879040 8.727459 10.574337 3.510996 7.937362 29 C 4.215601 7.530107 9.619256 3.511841 6.911030 30 C 5.072751 8.581228 10.565735 2.592061 7.974758 31 C 6.467488 9.713026 11.701979 1.163303 9.292487 32 H 3.329332 4.967626 6.101906 10.939954 2.143632 33 H 2.959014 2.733402 4.160836 9.456429 2.160460 34 H 4.064233 3.303346 3.920077 11.116390 2.194225 35 H 2.798588 5.290658 7.175676 9.320278 2.832340 36 H 4.064582 5.509799 6.985930 11.067858 2.767950 37 H 3.259600 6.386873 7.987785 10.143506 3.502252 38 H 3.787309 1.919167 4.053384 9.723039 1.934201 39 H 5.276737 3.551236 4.963411 11.527750 2.709451 40 H 7.584709 6.076562 5.807837 15.066018 4.730801 41 H 7.580107 5.311258 5.864842 13.992359 4.714054 42 H 6.404379 3.228132 2.152663 12.874647 4.015815 43 H 3.358992 7.333573 8.684881 7.746748 5.836994 44 H 7.093875 2.103204 2.150176 11.876391 4.960919 45 H 4.108617 8.268871 9.891092 5.633875 7.126032 46 H 2.449196 5.792194 7.950430 5.653489 4.842537 47 H 5.845616 9.669643 11.438323 3.493412 8.914267 48 H 4.844463 7.677856 9.828108 3.495098 7.240510 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908897 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819905 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451849 5.913233 4.280111 2.220857 19 C 4.439256 4.407497 2.451855 4.839287 5.828564 20 C 4.747305 4.805847 2.442662 4.686888 6.174394 21 C 4.909164 2.534299 3.632311 6.128105 5.437432 22 C 3.914456 4.586223 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180831 6.531314 24 C 4.941632 5.573373 7.050614 5.333492 3.584554 25 C 5.644210 3.478539 4.238764 6.574010 6.146727 26 C 6.172383 6.703785 8.343265 6.612481 4.731476 27 C 5.222218 5.834075 7.068995 5.375096 4.122396 28 C 7.364121 7.833532 9.448040 7.687364 5.979006 29 C 6.584769 7.100674 8.339051 6.647884 5.508026 30 C 7.546805 8.012334 9.451813 7.707994 6.309100 31 C 8.921243 9.334607 10.751235 9.014028 7.719610 32 H 1.094241 2.816709 2.633041 2.150308 2.107646 33 H 2.795843 1.093000 3.466723 4.147931 2.576273 34 H 2.767350 1.089858 2.829200 4.236719 3.129730 35 H 2.166750 4.187728 3.544567 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703022 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784900 3.750720 39 H 3.763582 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092490 3.427728 5.613985 6.467839 41 H 5.631540 5.712856 3.427753 5.394950 7.032608 42 H 5.102079 2.874217 3.940809 6.407417 5.623995 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036725 7.288486 6.982485 45 H 6.359825 6.873522 8.608870 6.922718 4.862773 46 H 4.569121 5.243258 6.226860 4.610523 3.714437 47 H 8.303688 8.731677 10.430338 8.664098 6.875783 48 H 7.047566 7.537498 8.590396 6.974385 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824828 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777034 4.309816 6.823148 4.539397 4.998116 22 C 6.662067 7.301167 1.373723 8.014512 8.566754 23 C 2.368814 2.386404 8.653966 1.387172 1.386311 24 C 7.921372 7.806375 1.470258 9.272543 9.174832 25 C 4.909010 4.344956 7.247176 5.582472 5.079240 26 C 9.131679 9.162796 2.511226 10.497569 10.528367 27 C 8.125585 7.591358 2.482171 9.426578 8.962052 28 C 10.328415 10.158290 3.780536 11.686695 11.536699 29 C 9.446783 8.760189 3.762194 10.730764 10.120535 30 C 10.475702 9.983814 4.273635 11.798673 11.357600 31 C 11.821392 11.201803 5.702373 13.129907 12.565843 32 H 2.737751 3.855379 4.307986 3.968570 4.822496 33 H 4.139715 4.492840 3.626025 5.471877 5.749542 34 H 2.893115 4.123379 4.791479 4.169901 5.118118 35 H 4.555163 3.846192 4.095797 5.573910 4.995635 36 H 3.354994 3.006758 5.346972 4.136709 3.847505 37 H 4.532971 4.634490 4.297233 5.494606 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148590 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709081 4.802742 7.097830 4.399683 5.370533 43 H 7.580686 8.340834 2.220200 8.922210 9.592992 44 H 5.795693 4.895657 7.950373 6.365753 5.536669 45 H 9.252854 9.552684 2.745431 10.621696 10.892858 46 H 7.366178 6.634783 2.669534 8.621638 7.993179 47 H 11.257992 11.186919 4.656070 12.625307 12.564312 48 H 9.788227 8.844365 4.629661 11.017206 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076286 8.854081 0.000000 24 C 7.812920 2.538933 9.809071 0.000000 25 C 2.090476 7.665113 5.632902 7.936458 0.000000 26 C 8.854140 3.027681 11.109458 1.403571 9.051364 27 C 7.977935 3.776791 9.771472 1.403093 7.746606 28 C 9.890396 4.411200 12.214858 2.425722 9.873895 29 C 9.111343 4.959019 11.006280 2.426447 8.688047 30 C 10.011978 5.219549 12.173844 2.803580 9.712924 31 C 11.236852 6.624658 13.444649 4.232337 10.787696 32 H 4.950060 4.212255 4.841756 5.688400 6.038216 33 H 3.199774 3.826414 6.132546 4.651851 3.870960 34 H 2.647395 4.612496 5.109530 6.054400 4.137541 35 H 6.407852 4.868184 5.731294 4.899207 6.525042 36 H 6.153337 5.780613 4.319316 6.397737 6.581118 37 H 7.009285 4.632295 5.934584 5.357805 7.592441 38 H 3.677856 5.671847 5.127317 5.626453 3.140401 39 H 4.690071 7.285650 3.373301 7.430872 4.281881 40 H 5.052401 8.513985 2.162603 9.986608 6.332225 41 H 5.781118 9.439605 2.145292 9.847983 5.544016 42 H 1.081150 6.945823 5.172668 8.202908 3.150063 43 H 7.615151 1.080629 9.825363 2.948839 8.472393 44 H 3.136140 8.483320 6.223770 8.498386 1.081456 45 H 9.005958 2.731113 11.351987 2.165336 9.430432 46 H 7.377198 4.041457 8.868298 2.147003 7.039547 47 H 10.741300 5.070965 13.204118 3.408789 10.785282 48 H 9.438738 5.900825 11.160654 3.409767 8.789064 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141687 8.077182 7.520987 8.393963 33 H 5.726916 4.968798 6.830300 6.206221 7.042112 34 H 7.078007 6.518619 8.298438 7.825388 8.634213 35 H 6.239154 4.685537 7.179506 5.872959 7.027560 36 H 7.693921 6.363902 8.753235 7.604923 8.719583 37 H 6.520970 5.546234 7.618158 6.798586 7.744302 38 H 6.947240 5.287119 7.803141 6.362846 7.553256 39 H 8.816958 7.036619 9.704622 8.113033 9.396320 40 H 11.152716 10.249109 12.390748 11.580723 12.592620 41 H 11.227069 9.504567 12.162626 10.585348 11.875638 42 H 9.175496 8.528857 10.292040 9.718104 10.544364 43 H 2.920388 4.323117 4.256626 5.323690 5.300931 44 H 9.611920 8.158381 10.322193 8.977912 10.035318 45 H 1.084930 3.404840 2.130391 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359743 3.254420 0.000000 34 H 9.995507 2.607707 1.779207 0.000000 35 H 8.269366 3.059453 4.260707 4.746758 0.000000 36 H 9.998976 2.497796 4.715416 4.528803 1.776171 37 H 9.053523 2.474964 4.853550 4.877972 1.774253 38 H 8.720715 4.034411 2.598003 3.460425 3.488485 39 H 10.545587 4.314899 4.529921 4.582021 3.542634 40 H 13.950594 4.493970 6.149611 4.651046 6.443963 41 H 13.021036 5.801975 6.602776 6.117936 5.556870 42 H 11.815362 4.914413 3.582834 2.547754 6.843736 43 H 6.635427 5.144818 4.667957 5.394808 5.924300 44 H 11.012773 6.969253 4.765678 5.189723 7.119830 45 H 4.581345 6.841913 5.913988 7.086192 6.709234 46 H 4.597525 5.574531 4.499339 6.023926 3.819632 47 H 2.675550 8.954859 7.709777 9.131238 8.201746 48 H 2.676028 8.049923 6.707797 8.356772 6.084883 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163711 4.706428 2.416179 0.000000 40 H 4.939748 6.139084 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420309 7.186798 4.508975 5.358824 4.694174 43 H 6.815410 5.592009 6.667450 8.346791 9.353491 44 H 7.264908 8.338174 3.664635 4.667070 7.150655 45 H 8.008657 6.741330 7.464008 9.318902 11.187815 46 H 5.527946 4.924920 4.392466 6.023761 9.496650 47 H 9.741285 8.536231 8.827635 10.760005 13.291292 48 H 7.847330 7.205646 6.459319 8.091253 11.925087 41 42 43 44 45 41 H 0.000000 42 H 6.243157 0.000000 43 H 10.485037 7.610280 0.000000 44 H 5.812573 4.167134 9.292790 0.000000 45 H 11.663407 9.204548 2.256692 10.073610 0.000000 46 H 8.488638 7.991841 4.794802 7.426653 4.297770 47 H 13.212221 11.095353 4.704870 11.240344 2.452713 48 H 10.531465 10.134503 6.345762 8.960525 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739709 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795261417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1075. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2171 1036. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1075. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000567 -0.000003179 -0.000002131 2 9 0.000000387 -0.000002187 -0.000000621 3 9 -0.000000188 0.000001478 0.000000298 4 8 -0.000000291 0.000001373 0.000000548 5 7 0.000000400 -0.000001189 0.000002728 6 7 0.000000380 -0.000000216 -0.000001478 7 7 -0.000000253 0.000000530 0.000003840 8 7 0.000000125 -0.000000736 0.000005087 9 7 -0.000000256 0.000002283 -0.000000621 10 6 0.000000148 0.000000155 0.000000088 11 6 0.000000025 -0.000000316 -0.000001561 12 6 0.000000114 -0.000001195 0.000001459 13 6 -0.000000019 0.000000487 0.000000157 14 6 -0.000000087 0.000001010 -0.000002748 15 6 0.000000185 -0.000001071 -0.000001504 16 6 0.000000011 -0.000000822 0.000000272 17 6 -0.000000489 0.000001974 0.000000342 18 6 0.000000100 -0.000001294 -0.000001653 19 6 0.000000181 -0.000000383 -0.000000042 20 6 -0.000000479 0.000002333 0.000000629 21 6 0.000000118 -0.000001674 0.000004084 22 6 0.000000652 -0.000002688 -0.000002066 23 6 -0.000000266 0.000001223 -0.000000016 24 6 0.000000108 -0.000000517 -0.000001369 25 6 -0.000000289 0.000000196 0.000005286 26 6 0.000000207 -0.000001434 -0.000001646 27 6 -0.000000165 0.000001112 -0.000000917 28 6 0.000000217 -0.000000745 -0.000001334 29 6 -0.000000399 0.000001824 -0.000000757 30 6 -0.000000136 0.000000940 -0.000001031 31 6 -0.000000399 0.000001560 -0.000000695 32 1 0.000000207 -0.000001272 -0.000001976 33 1 0.000000223 -0.000001435 0.000001417 34 1 0.000000377 -0.000002440 0.000001037 35 1 -0.000000269 0.000002036 -0.000002410 36 1 -0.000000221 0.000001565 -0.000002714 37 1 -0.000000036 0.000000715 -0.000003952 38 1 -0.000000334 0.000001507 0.000001835 39 1 -0.000000494 0.000002900 0.000000803 40 1 0.000000210 -0.000001331 -0.000000378 41 1 -0.000000629 0.000003547 0.000000867 42 1 0.000000380 -0.000002932 0.000003713 43 1 0.000000685 -0.000003743 -0.000002172 44 1 -0.000000349 0.000001183 0.000006096 45 1 0.000000518 -0.000002618 -0.000002101 46 1 -0.000000257 0.000001804 -0.000000695 47 1 0.000000307 -0.000001389 -0.000001670 48 1 -0.000000528 0.000003070 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 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 0.000000281 RMS 0.000000059 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 40 DE= 2.27D-11 DEPred=-8.07D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00240 0.00307 0.00344 0.00514 Eigenvalues --- 0.00607 0.00978 0.01315 0.01430 0.01486 Eigenvalues --- 0.01796 0.01869 0.01953 0.02050 0.02064 Eigenvalues --- 0.02124 0.02131 0.02157 0.02162 0.02173 Eigenvalues --- 0.02173 0.02188 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02287 0.02458 Eigenvalues --- 0.02505 0.02607 0.02910 0.03883 0.04769 Eigenvalues --- 0.04821 0.04908 0.05498 0.05594 0.05687 Eigenvalues --- 0.05778 0.05892 0.06197 0.06672 0.06895 Eigenvalues --- 0.07359 0.08128 0.08639 0.09331 0.12436 Eigenvalues --- 0.14630 0.15063 0.15652 0.15969 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16017 Eigenvalues --- 0.16020 0.16088 0.16120 0.16892 0.17267 Eigenvalues --- 0.18003 0.18714 0.20005 0.21930 0.22004 Eigenvalues --- 0.22635 0.22735 0.23364 0.23728 0.24121 Eigenvalues --- 0.24193 0.24545 0.24767 0.24942 0.25013 Eigenvalues --- 0.25063 0.25513 0.25876 0.26503 0.26787 Eigenvalues --- 0.27243 0.28290 0.29218 0.29628 0.30911 Eigenvalues --- 0.32048 0.32785 0.33542 0.34444 0.34489 Eigenvalues --- 0.34506 0.34542 0.34809 0.34964 0.35334 Eigenvalues --- 0.35396 0.35412 0.35439 0.35505 0.35540 Eigenvalues --- 0.35559 0.35617 0.35687 0.35939 0.36058 Eigenvalues --- 0.36315 0.41241 0.41621 0.42305 0.42427 Eigenvalues --- 0.42909 0.43969 0.44808 0.45389 0.46206 Eigenvalues --- 0.46607 0.47143 0.47377 0.47483 0.47679 Eigenvalues --- 0.48120 0.48620 0.49193 0.49841 0.51930 Eigenvalues --- 0.53115 0.54210 0.55667 0.56529 0.61313 Eigenvalues --- 0.63947 0.66797 1.26193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.34318523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08159 0.91841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 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 0.000209 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.725176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750074 -1.716871 2.570083 2 9 0 -3.569144 -1.124045 1.740374 3 9 0 -7.011472 -1.113611 -1.428649 4 8 0 -0.871649 0.275439 -1.264316 5 7 0 -2.122069 2.042589 0.714925 6 7 0 1.547887 -1.021099 0.236554 7 7 0 -1.813702 2.737686 -0.402160 8 7 0 -3.474250 3.765179 0.724589 9 7 0 8.648130 0.957595 -1.666382 10 6 0 -1.559276 -0.214786 -0.140717 11 6 0 -0.888224 -1.566556 0.262685 12 6 0 -1.431730 0.804096 1.016680 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806522 -2.523762 -0.929609 15 6 0 0.476515 -1.386713 0.873054 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518352 -0.256805 -1.770157 18 6 0 2.650207 -0.972063 1.061020 19 6 0 -5.304775 -1.125914 0.179651 20 6 0 -4.850675 -0.470464 -2.111017 21 6 0 -3.113233 2.666947 1.370241 22 6 0 2.403008 -1.318231 2.367227 23 6 0 -5.723121 -0.901922 -1.123829 24 6 0 3.945440 -0.566071 0.496041 25 6 0 -2.654861 3.758620 -0.352615 26 6 0 5.122851 -0.581252 1.259902 27 6 0 4.015306 -0.150115 -0.842155 28 6 0 6.332352 -0.190459 0.709798 29 6 0 5.219919 0.242409 -1.403881 30 6 0 6.388327 0.225269 -0.629189 31 6 0 7.633875 0.628828 -1.201114 32 1 0 -1.530540 -2.010853 1.029102 33 1 0 -0.372759 1.027416 1.169510 34 1 0 -1.852053 0.410581 1.942026 35 1 0 -0.151250 -2.114464 -1.699832 36 1 0 -1.797562 -2.688151 -1.360240 37 1 0 -0.407129 -3.488993 -0.607509 38 1 0 -1.065083 1.231407 -1.326226 39 1 0 -2.813438 0.072263 -2.525210 40 1 0 -5.990430 -1.464578 0.947116 41 1 0 -5.210732 -0.308481 -3.120717 42 1 0 -3.527655 2.296578 2.297585 43 1 0 3.086169 -1.357577 3.203589 44 1 0 -2.668034 4.520420 -1.120101 45 1 0 5.101851 -0.905929 2.294898 46 1 0 3.106821 -0.138602 -1.433626 47 1 0 7.236285 -0.207032 1.309229 48 1 0 5.262416 0.563531 -2.439276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437962 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081767 3.629482 6.201836 2.933217 0.000000 6 N 2.562413 5.334424 8.720326 3.128542 4.804540 7 N 5.937192 4.752367 6.550037 2.773705 1.351343 8 N 7.162655 4.994530 6.399294 4.786185 2.189932 9 N 9.353059 12.853054 15.797770 9.552654 11.083547 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678125 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089022 6.382709 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024673 4.305550 16 C 5.230221 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258191 9.978303 4.400787 5.655310 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836206 6.109229 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143079 5.873801 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637321 11.138139 5.197243 6.608152 25 C 7.079319 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722171 12.439996 6.560459 7.724662 27 C 4.975926 8.071053 11.084320 4.923581 6.700733 28 C 6.078850 9.998665 13.545582 7.484104 8.744356 29 C 6.293703 9.434044 12.306354 6.093257 7.850782 30 C 6.767360 10.324084 13.490232 7.287878 8.805461 31 C 8.192128 11.714630 14.750392 8.513097 10.042329 32 H 2.768076 2.334148 6.073401 3.304698 4.108406 33 H 3.279248 3.895068 7.443584 2.595741 2.072996 34 H 3.419294 2.311740 6.348560 3.355604 2.059644 35 H 4.382082 4.949541 6.938148 2.533828 5.195793 36 H 4.783437 3.898556 5.446900 3.106345 5.176051 37 H 3.817935 4.593896 7.066404 3.849431 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937727 2.570573 2.609591 5.841233 5.226695 41 H 8.360621 5.195206 2.598845 4.755505 5.457061 42 H 5.872051 3.465958 6.136057 4.881241 2.131899 43 H 2.446991 6.818265 11.112134 6.188153 6.699278 44 H 8.012785 6.391738 7.120602 4.611688 3.131301 45 H 4.435236 8.691446 12.674405 7.053109 7.960848 46 H 4.906616 7.457472 10.165162 4.003538 6.059303 47 H 6.777928 10.852838 14.536727 8.520241 9.643276 48 H 7.117243 9.915334 12.429099 6.252222 8.164999 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687231 12.670887 0.000000 10 C 3.232172 2.974924 4.500667 10.387169 0.000000 11 C 2.496566 4.452530 5.943760 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431968 1.547241 13 C 4.673630 3.425575 4.414786 11.831376 1.535104 14 C 3.026743 5.382885 7.028793 10.102135 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697881 12.930304 2.577881 17 C 5.502527 3.707320 4.733081 12.227379 2.548493 18 C 1.377410 5.985784 7.750073 6.865667 4.442678 19 C 6.853700 5.239609 5.250769 14.227875 3.868017 20 C 6.837827 4.736626 5.279761 13.581413 3.844575 21 C 6.050865 2.198907 1.324127 12.266728 3.605851 22 C 2.315013 6.473067 7.942385 7.775020 4.817372 23 C 7.398135 5.389908 5.500537 14.501207 4.333159 24 C 2.454107 6.699946 8.594402 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718760 4.127126 26 C 3.744472 7.867246 9.648221 4.833093 6.837167 27 C 2.830263 6.519994 8.595212 4.834193 5.618912 28 C 4.879039 8.727466 10.574343 3.510996 7.937365 29 C 4.215603 7.530052 9.619193 3.511841 6.911013 30 C 5.072752 8.581204 10.565704 2.592061 7.974751 31 C 6.467488 9.712997 11.701943 1.163303 9.292478 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959003 2.733402 4.160835 9.456405 2.160460 34 H 4.064226 3.303346 3.920077 11.116370 2.194224 35 H 2.798589 5.290657 7.175677 9.320287 2.832340 36 H 4.064584 5.509798 6.985933 11.067866 2.767950 37 H 3.259606 6.386873 7.987786 10.143523 3.502252 38 H 3.787305 1.919167 4.053385 9.723024 1.934201 39 H 5.276736 3.551238 4.963415 11.527747 2.709451 40 H 7.584708 6.076563 5.807843 15.066012 4.730802 41 H 7.580107 5.311262 5.864849 13.992358 4.714054 42 H 6.404370 3.228132 2.152663 12.874613 4.015817 43 H 3.358992 7.333576 8.684882 7.746745 5.836996 44 H 7.093866 2.103204 2.150176 11.876351 4.960919 45 H 4.108613 8.268913 9.891139 5.633876 7.126045 46 H 2.449199 5.792106 7.950339 5.653489 4.842507 47 H 5.845614 9.669667 11.438348 3.493412 8.914275 48 H 4.844466 7.677775 9.828017 3.495098 7.240486 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451844 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174394 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573363 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703796 8.343269 6.612471 4.731475 27 C 5.222221 5.834037 7.068982 5.375117 4.122398 28 C 7.364120 7.833536 9.448042 7.687358 5.979005 29 C 6.584772 7.100637 8.339039 6.647905 5.508027 30 C 7.546805 8.012317 9.451808 7.708001 6.309100 31 C 8.921244 9.334588 10.751229 9.014036 7.719610 32 H 1.094241 2.816709 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147930 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871651 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394950 7.032608 42 H 5.102080 2.874217 3.940813 6.407420 5.623993 43 H 4.948574 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359820 6.873552 8.608879 6.922695 4.862769 46 H 4.569125 5.243197 6.226840 4.610561 3.714439 47 H 8.303686 8.731692 10.430345 8.664085 6.875782 48 H 7.047569 7.537446 8.590379 6.974416 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309820 6.823141 4.539401 4.998121 22 C 6.662067 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806374 1.470258 9.272540 9.174831 25 C 4.909012 4.344960 7.247171 5.582475 5.079245 26 C 9.131682 9.162800 2.511226 10.497571 10.528371 27 C 8.125573 7.591349 2.482171 9.426569 8.962045 28 C 10.328416 10.158294 3.780536 11.686696 11.536702 29 C 9.446772 8.760180 3.762194 10.730754 10.120529 30 C 10.475697 9.983811 4.273635 11.798668 11.357598 31 C 11.821385 11.201800 5.702373 13.129901 12.565841 32 H 2.737750 3.855377 4.307986 3.968569 4.822493 33 H 4.139715 4.492841 3.626018 5.471877 5.749543 34 H 2.893114 4.123379 4.791474 4.169901 5.118118 35 H 4.555166 3.846195 4.095796 5.573914 4.995639 36 H 3.354998 3.006758 5.346972 4.136713 3.847506 37 H 4.532972 4.634490 4.297235 5.494607 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709085 4.802747 7.097823 4.399688 5.370538 43 H 7.580686 8.340836 2.220199 8.922209 9.592993 44 H 5.795695 4.895661 7.950368 6.365757 5.536674 45 H 9.252861 9.552692 2.745430 10.621701 10.892864 46 H 7.366160 6.634767 2.669534 8.621624 7.993167 47 H 11.257996 11.186925 4.656070 12.625311 12.564317 48 H 9.788210 8.844351 4.629661 11.017193 10.171111 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076292 8.854081 0.000000 24 C 7.812905 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632907 7.936444 0.000000 26 C 8.854154 3.027681 11.109460 1.403571 9.051382 27 C 7.977882 3.776789 9.771465 1.403093 7.746547 28 C 9.890400 4.411200 12.214859 2.425722 9.873902 29 C 9.111288 4.959017 11.006273 2.426446 8.687984 30 C 10.011951 5.219547 12.173841 2.803580 9.712895 31 C 11.236820 6.624656 13.444646 4.232337 10.787662 32 H 4.950061 4.212256 4.841753 5.688400 6.038216 33 H 3.199774 3.826417 6.132547 4.651838 3.870960 34 H 2.647395 4.612497 5.109530 6.054390 4.137541 35 H 6.407853 4.868181 5.731299 4.899208 6.525042 36 H 6.153340 5.780612 4.319319 6.397739 6.581119 37 H 7.009286 4.632292 5.934585 5.357812 7.592442 38 H 3.677856 5.671852 5.127316 5.626448 3.140401 39 H 4.690075 7.285652 3.373301 7.430872 4.281885 40 H 5.052405 8.513984 2.162603 9.986605 6.332228 41 H 5.781124 9.439606 2.145292 9.847983 5.544022 42 H 1.081150 6.945823 5.172674 8.202894 3.150063 43 H 7.615152 1.080629 9.825363 2.948838 8.472396 44 H 3.136140 8.483323 6.223775 8.498373 1.081456 45 H 9.006000 2.731113 11.351992 2.165336 9.430479 46 H 7.377116 4.041455 8.868286 2.147004 7.039453 47 H 10.741321 5.070965 13.204122 3.408789 10.785309 48 H 9.438658 5.900823 11.160644 3.409767 8.788972 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077181 7.520990 8.393963 33 H 5.726928 4.968752 6.830304 6.206177 7.042091 34 H 7.078016 6.518585 8.298440 7.825354 8.634197 35 H 6.239143 4.685559 7.179498 5.872980 7.027567 36 H 7.693912 6.363920 8.753229 7.604941 8.719589 37 H 6.520955 5.546269 7.618151 6.798621 7.744316 38 H 6.947253 5.287087 7.803149 6.362814 7.553245 39 H 8.816963 7.036610 9.704626 8.113024 9.396318 40 H 11.152717 10.249101 12.390748 11.580713 12.592615 41 H 11.227073 9.504562 12.162629 10.585343 11.875638 42 H 9.175508 8.528807 10.292043 9.718051 10.544336 43 H 2.920389 4.323113 4.256625 5.323686 5.300928 44 H 9.611939 8.158320 10.322202 8.977846 10.035288 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359720 3.254420 0.000000 34 H 9.995489 2.607708 1.779207 0.000000 35 H 8.269374 3.059453 4.260704 4.746758 0.000000 36 H 9.998984 2.497796 4.715415 4.528804 1.776171 37 H 9.053539 2.474964 4.853548 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460426 3.488485 39 H 10.545584 4.314897 4.529922 4.582021 3.542637 40 H 13.950589 4.493969 6.149612 4.651046 6.443967 41 H 13.021035 5.801972 6.602777 6.117936 5.556874 42 H 11.815331 4.914415 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667960 5.394809 5.924297 44 H 11.012737 6.969253 4.765678 5.189723 7.119830 45 H 4.581346 6.841908 5.914023 7.086219 6.709209 46 H 4.597525 5.574537 4.499265 6.023874 3.819675 47 H 2.675550 8.954856 7.709794 9.131252 8.201732 48 H 2.676028 8.049928 6.707736 8.356726 6.084917 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939753 6.139085 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358828 4.694180 43 H 6.815408 5.592006 6.667455 8.346793 9.353490 44 H 7.264908 8.338174 3.664634 4.667073 7.150658 45 H 8.008636 6.741294 7.464035 9.318911 11.187819 46 H 5.527979 4.924980 4.392407 6.023744 9.496637 47 H 9.741273 8.536212 8.827652 10.760012 13.291295 48 H 7.847359 7.205696 6.459271 8.091239 11.925075 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610280 0.000000 44 H 5.812579 4.167134 9.292793 0.000000 45 H 11.663413 9.204588 2.256697 10.073659 0.000000 46 H 8.488629 7.991765 4.794798 7.426556 4.297770 47 H 13.212227 11.095373 4.704871 11.240372 2.452714 48 H 10.531457 10.134429 6.345757 8.960425 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797986746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1314 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3255 563. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000589 -0.000003057 -0.000002077 2 9 0.000000421 -0.000002215 -0.000000425 3 9 -0.000000241 0.000001478 0.000000265 4 8 -0.000000301 0.000001427 0.000000609 5 7 0.000000035 -0.000000926 0.000003095 6 7 0.000000199 -0.000000256 -0.000001452 7 7 -0.000000116 0.000000399 0.000003649 8 7 0.000000064 -0.000001072 0.000005406 9 7 -0.000000380 0.000002213 -0.000000568 10 6 -0.000000001 0.000000059 0.000000180 11 6 0.000000027 -0.000000325 -0.000001625 12 6 0.000000195 -0.000001302 0.000001374 13 6 -0.000000057 0.000000479 0.000000175 14 6 -0.000000115 0.000001064 -0.000002737 15 6 0.000000255 -0.000001099 -0.000001621 16 6 0.000000046 -0.000000713 -0.000000177 17 6 -0.000000359 0.000001983 0.000000545 18 6 0.000000165 -0.000001186 -0.000001651 19 6 0.000000084 -0.000000389 -0.000000132 20 6 -0.000000465 0.000002344 0.000000594 21 6 0.000000175 -0.000001716 0.000003964 22 6 0.000000571 -0.000002820 -0.000001984 23 6 -0.000000199 0.000001164 0.000000233 24 6 0.000000145 -0.000000501 -0.000001386 25 6 -0.000000180 0.000000356 0.000005145 26 6 0.000000242 -0.000001384 -0.000001679 27 6 -0.000000195 0.000001074 -0.000000889 28 6 0.000000152 -0.000000709 -0.000001382 29 6 -0.000000345 0.000001791 -0.000000753 30 6 -0.000000150 0.000000906 -0.000000960 31 6 -0.000000207 0.000001651 -0.000000795 32 1 0.000000268 -0.000001306 -0.000001969 33 1 0.000000221 -0.000001413 0.000001417 34 1 0.000000399 -0.000002408 0.000001005 35 1 -0.000000293 0.000002007 -0.000002386 36 1 -0.000000208 0.000001552 -0.000002719 37 1 -0.000000024 0.000000696 -0.000003970 38 1 -0.000000298 0.000001553 0.000001801 39 1 -0.000000528 0.000002906 0.000000785 40 1 0.000000249 -0.000001329 -0.000000386 41 1 -0.000000643 0.000003557 0.000000835 42 1 0.000000441 -0.000002865 0.000003551 43 1 0.000000705 -0.000003755 -0.000002172 44 1 -0.000000360 0.000001240 0.000006055 45 1 0.000000517 -0.000002601 -0.000002060 46 1 -0.000000280 0.000001773 -0.000000714 47 1 0.000000296 -0.000001365 -0.000001667 48 1 -0.000000519 0.000003038 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001649 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 0.000000021 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 41 DE= -2.00D-11 DEPred=-2.73D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00035 0.00198 0.00242 0.00351 0.00512 Eigenvalues --- 0.00599 0.00979 0.01314 0.01426 0.01491 Eigenvalues --- 0.01795 0.01877 0.01945 0.02050 0.02063 Eigenvalues --- 0.02124 0.02132 0.02158 0.02160 0.02172 Eigenvalues --- 0.02174 0.02188 0.02203 0.02208 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02287 0.02462 Eigenvalues --- 0.02506 0.02608 0.02912 0.03880 0.04819 Eigenvalues --- 0.04842 0.04930 0.05501 0.05600 0.05687 Eigenvalues --- 0.05786 0.05899 0.06218 0.06685 0.06896 Eigenvalues --- 0.07369 0.08152 0.08657 0.09339 0.12437 Eigenvalues --- 0.14691 0.15231 0.15705 0.15969 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16021 0.16088 0.16120 0.16862 0.17243 Eigenvalues --- 0.18043 0.18733 0.19962 0.21973 0.22150 Eigenvalues --- 0.22714 0.22840 0.23357 0.23755 0.24101 Eigenvalues --- 0.24253 0.24558 0.24778 0.24947 0.25015 Eigenvalues --- 0.25070 0.25518 0.25877 0.26611 0.26765 Eigenvalues --- 0.27263 0.28390 0.29168 0.29652 0.31059 Eigenvalues --- 0.32110 0.32840 0.33435 0.34445 0.34501 Eigenvalues --- 0.34512 0.34544 0.34802 0.34968 0.35346 Eigenvalues --- 0.35398 0.35417 0.35445 0.35499 0.35539 Eigenvalues --- 0.35573 0.35616 0.35727 0.35986 0.36077 Eigenvalues --- 0.36289 0.41225 0.41616 0.42351 0.42471 Eigenvalues --- 0.42909 0.44134 0.44979 0.45391 0.46234 Eigenvalues --- 0.46616 0.47147 0.47376 0.47487 0.47716 Eigenvalues --- 0.48117 0.48692 0.49248 0.49872 0.52051 Eigenvalues --- 0.53084 0.54338 0.55694 0.56517 0.61172 Eigenvalues --- 0.63943 0.66778 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.35747916D-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: 0.70325 0.29675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 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2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 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3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 -0.00000 0.00000 -0.00000 -3.13770 D102 0.00961 -0.00000 -0.00000 0.00000 -0.00000 0.00961 D103 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D104 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D105 3.13841 0.00000 0.00000 -0.00000 0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000011 0.000004 NO Predicted change in Energy=-2.562867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716887 2.570077 2 9 0 -3.569141 -1.124043 1.740377 3 9 0 -7.011478 -1.113603 -1.428637 4 8 0 -0.871651 0.275433 -1.264322 5 7 0 -2.122061 2.042587 0.714922 6 7 0 1.547885 -1.021103 0.236551 7 7 0 -1.813697 2.737681 -0.402166 8 7 0 -3.474234 3.765184 0.724592 9 7 0 8.648126 0.957614 -1.666371 10 6 0 -1.559276 -0.214790 -0.140722 11 6 0 -0.888226 -1.566561 0.262679 12 6 0 -1.431724 0.804092 1.016675 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806525 -2.523766 -0.929616 15 6 0 0.476514 -1.386721 0.873049 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518356 -0.256806 -1.770156 18 6 0 2.650205 -0.972069 1.061018 19 6 0 -5.304777 -1.125909 0.179658 20 6 0 -4.850681 -0.470462 -2.111012 21 6 0 -3.113218 2.666951 1.370243 22 6 0 2.403005 -1.318245 2.367223 23 6 0 -5.723125 -0.901917 -1.123821 24 6 0 3.945437 -0.566071 0.496041 25 6 0 -2.654851 3.758620 -0.352617 26 6 0 5.122845 -0.581237 1.259909 27 6 0 4.015307 -0.150126 -0.842158 28 6 0 6.332345 -0.190439 0.709807 29 6 0 5.219920 0.242403 -1.403881 30 6 0 6.388324 0.225278 -0.629183 31 6 0 7.633871 0.628842 -1.201106 32 1 0 -1.530542 -2.010858 1.029095 33 1 0 -0.372752 1.027410 1.169503 34 1 0 -1.852046 0.410578 1.942022 35 1 0 -0.151251 -2.114468 -1.699838 36 1 0 -1.797565 -2.688151 -1.360248 37 1 0 -0.407134 -3.488998 -0.607517 38 1 0 -1.065084 1.231402 -1.326232 39 1 0 -2.813444 0.072260 -2.525211 40 1 0 -5.990430 -1.464570 0.947125 41 1 0 -5.210740 -0.308479 -3.120711 42 1 0 -3.527636 2.296584 2.297590 43 1 0 3.086167 -1.357595 3.203585 44 1 0 -2.668024 4.520419 -1.120104 45 1 0 5.101843 -0.905904 2.294908 46 1 0 3.106824 -0.138625 -1.433633 47 1 0 7.236275 -0.206999 1.309243 48 1 0 5.262418 0.563516 -2.439279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081770 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720327 3.128544 4.804533 7 N 5.937197 4.752366 6.550035 2.773704 1.351343 8 N 7.162658 4.994533 6.399300 4.786186 2.189932 9 N 9.353059 12.853048 15.797773 9.552653 11.083530 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089026 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258186 9.978303 4.400789 5.655303 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965119 3.836209 6.109235 4.205344 1.342262 22 C 1.712383 6.008093 10.152976 5.143083 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138140 5.197245 6.608142 25 C 7.079323 5.390449 6.623939 4.017910 2.090042 26 C 4.703975 8.722162 12.439995 6.560458 7.724644 27 C 4.975927 8.071050 11.084323 4.923585 6.700729 28 C 6.078850 9.998656 13.545582 7.484102 8.744336 29 C 6.293703 9.434041 12.306358 6.093259 7.850775 30 C 6.767360 10.324078 13.490234 7.287878 8.805446 31 C 8.192128 11.714624 14.750394 8.513097 10.042313 32 H 2.768076 2.334148 6.073398 3.304698 4.108407 33 H 3.279254 3.895067 7.443584 2.595742 2.072996 34 H 3.419295 2.311739 6.348560 3.355605 2.059644 35 H 4.382080 4.949544 6.938154 2.533826 5.195792 36 H 4.783436 3.898562 5.446904 3.106340 5.176052 37 H 3.817932 4.593899 7.066406 3.849430 5.940391 38 H 5.212333 4.606790 6.392897 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872052 3.465963 6.136065 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188158 6.699277 44 H 8.012790 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691435 12.674401 7.053106 7.960825 46 H 4.906616 7.457472 10.165168 4.003545 6.059307 47 H 6.777927 10.852828 14.536725 8.520238 9.643252 48 H 7.117243 9.915332 12.429105 6.252226 8.164996 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954739 2.254490 0.000000 9 N 7.612480 10.687216 12.670862 0.000000 10 C 3.232171 2.974923 4.500669 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580224 2.428534 3.609047 10.431955 1.547242 13 C 4.673630 3.425574 4.414790 11.831374 1.535104 14 C 3.026746 5.382883 7.028795 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930301 2.577881 17 C 5.502529 3.707319 4.733087 12.227382 2.548493 18 C 1.377410 5.985781 7.750064 6.865667 4.442677 19 C 6.853699 5.239608 5.250774 14.227873 3.868017 20 C 6.837829 4.736625 5.279768 13.581417 3.844575 21 C 6.050858 2.198907 1.324127 12.266705 3.605853 22 C 2.315013 6.473069 7.942381 7.775020 4.817372 23 C 7.398136 5.389907 5.500543 14.501209 4.333159 24 C 2.454107 6.699939 8.594389 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718740 4.127126 26 C 3.744473 7.867230 9.648196 4.833093 6.837162 27 C 2.830262 6.519993 8.595206 4.834193 5.618912 28 C 4.879040 8.727449 10.574316 3.510996 7.937359 29 C 4.215602 7.530047 9.619183 3.511841 6.911012 30 C 5.072752 8.581192 10.565684 2.592061 7.974748 31 C 6.467488 9.712983 11.701921 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958995 2.733403 4.160834 9.456389 2.160460 34 H 4.064219 3.303346 3.920077 11.116355 2.194224 35 H 2.798592 5.290655 7.175679 9.320292 2.832340 36 H 4.064586 5.509795 6.985936 11.067871 2.767949 37 H 3.259610 6.386871 7.987788 10.143533 3.502252 38 H 3.787305 1.919166 4.053385 9.723019 1.934201 39 H 5.276738 3.551238 4.963421 11.527751 2.709451 40 H 7.584706 6.076562 5.807847 15.066010 4.730802 41 H 7.580110 5.311261 5.864856 13.992365 4.714054 42 H 6.404362 3.228132 2.152663 12.874588 4.015820 43 H 3.358992 7.333579 8.684879 7.746745 5.836996 44 H 7.093862 2.103204 2.150176 11.876331 4.960919 45 H 4.108615 8.268893 9.891109 5.633876 7.126039 46 H 2.449198 5.792114 7.950344 5.653489 4.842510 47 H 5.845615 9.669646 11.438315 3.493412 8.914268 48 H 4.844465 7.677775 9.828013 3.495099 7.240486 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573354 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703781 8.343265 6.612478 4.731475 27 C 5.222220 5.834033 7.068984 5.375117 4.122397 28 C 7.364121 7.833520 9.448039 7.687365 5.979005 29 C 6.584771 7.100631 8.339040 6.647906 5.508027 30 C 7.546806 8.012305 9.451807 7.708006 6.309100 31 C 8.921244 9.334575 10.751227 9.014041 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873533 8.608874 6.922705 4.862770 46 H 4.569124 5.243200 6.226844 4.610556 3.714439 47 H 8.303687 8.731673 10.430340 8.664095 6.875783 48 H 7.047569 7.537442 8.590382 6.974415 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823132 4.539406 4.998127 22 C 6.662063 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247165 5.582476 5.079247 26 C 9.131676 9.162800 2.511226 10.497566 10.528371 27 C 8.125573 7.591353 2.482171 9.426570 8.962050 28 C 10.328410 10.158294 3.780536 11.686691 11.536702 29 C 9.446771 8.760184 3.762194 10.730755 10.120534 30 C 10.475694 9.983814 4.273635 11.798666 11.357601 31 C 11.821382 11.201802 5.702373 13.129900 12.565844 32 H 2.737748 3.855374 4.307987 3.968567 4.822490 33 H 4.139715 4.492842 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095797 5.573919 4.995644 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532974 4.634490 4.297239 5.494610 5.578276 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709092 4.802753 7.097812 4.399696 5.370546 43 H 7.580682 8.340836 2.220199 8.922205 9.592992 44 H 5.795696 4.895662 7.950364 6.365757 5.536676 45 H 9.252854 9.552690 2.745430 10.621695 10.892863 46 H 7.366163 6.634774 2.669534 8.621627 7.993175 47 H 11.257989 11.186924 4.656070 12.625305 12.564317 48 H 9.788212 8.844357 4.629661 11.017195 10.171118 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076297 8.854079 0.000000 24 C 7.812891 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632909 7.936434 0.000000 26 C 8.854130 3.027681 11.109458 1.403571 9.051362 27 C 7.977876 3.776790 9.771468 1.403093 7.746544 28 C 9.890374 4.411199 12.214858 2.425722 9.873880 29 C 9.111277 4.959017 11.006277 2.426447 8.687978 30 C 10.011931 5.219547 12.173842 2.803580 9.712879 31 C 11.236799 6.624657 13.444648 4.232337 10.787643 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199772 3.826416 6.132547 4.651826 3.870960 34 H 2.647395 4.612492 5.109530 6.054380 4.137541 35 H 6.407855 4.868181 5.731304 4.899211 6.525042 36 H 6.153344 5.780612 4.319323 6.397742 6.581118 37 H 7.009289 4.632292 5.934587 5.357818 7.592441 38 H 3.677857 5.671856 5.127316 5.626447 3.140401 39 H 4.690080 7.285654 3.373301 7.430875 4.281888 40 H 5.052410 8.513979 2.162603 9.986602 6.332229 41 H 5.781130 9.439607 2.145291 9.847986 5.544025 42 H 1.081150 6.945815 5.172682 8.202878 3.150063 43 H 7.615148 1.080629 9.825361 2.948838 8.472397 44 H 3.136140 8.483324 6.223776 8.498364 1.081456 45 H 9.005971 2.731113 11.351989 2.165336 9.430454 46 H 7.377119 4.041456 8.868292 2.147004 7.039461 47 H 10.741290 5.070965 13.204119 3.408790 10.785281 48 H 9.438653 5.900824 11.160649 3.409767 8.788970 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520990 8.393964 33 H 5.726910 4.968745 6.830286 6.206168 7.042076 34 H 7.077999 6.518579 8.298423 7.825347 8.634184 35 H 6.239149 4.685559 7.179505 5.872981 7.027571 36 H 7.693918 6.363920 8.753235 7.604942 8.719593 37 H 6.520968 5.546270 7.618163 6.798624 7.744325 38 H 6.947247 5.287089 7.803143 6.362815 7.553241 39 H 8.816965 7.036616 9.704628 8.113030 9.396322 40 H 11.152712 10.249101 12.390743 11.580713 12.592612 41 H 11.227075 9.504569 12.162632 10.585350 11.875643 42 H 9.175482 8.528798 10.292015 9.718039 10.544315 43 H 2.920388 4.323114 4.256625 5.323687 5.300928 44 H 9.611920 8.158319 10.322181 8.977840 10.035272 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359704 3.254422 0.000000 34 H 9.995475 2.607710 1.779207 0.000000 35 H 8.269378 3.059453 4.260701 4.746757 0.000000 36 H 9.998988 2.497797 4.715413 4.528805 1.776171 37 H 9.053548 2.474963 4.853547 4.877972 1.774253 38 H 8.720697 4.034410 2.598005 3.460426 3.488483 39 H 10.545589 4.314894 4.529923 4.582021 3.542639 40 H 13.950586 4.493967 6.149611 4.651045 6.443973 41 H 13.021041 5.801969 6.602777 6.117936 5.556879 42 H 11.815307 4.914420 3.582831 2.547754 6.843740 43 H 6.635424 5.144819 4.667960 5.394805 5.924296 44 H 11.012719 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914002 7.086199 6.709218 46 H 4.597525 5.574536 4.499266 6.023874 3.819669 47 H 2.675550 8.954858 7.709772 9.131232 8.201741 48 H 2.676028 8.049928 6.707730 8.356721 6.084915 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358834 4.694187 43 H 6.815408 5.592006 6.667460 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008645 6.741310 7.464027 9.318911 11.187812 46 H 5.527974 4.924974 4.392416 6.023752 9.496639 47 H 9.741282 8.536228 8.827643 10.760013 13.291288 48 H 7.847357 7.205696 6.459274 8.091247 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610272 0.000000 44 H 5.812581 4.167134 9.292796 0.000000 45 H 11.663413 9.204556 2.256694 10.073635 0.000000 46 H 8.488637 7.991766 4.794800 7.426565 4.297770 47 H 13.212229 11.095339 4.704870 11.240345 2.452714 48 H 10.531466 10.134422 6.345758 8.960425 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799166367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2835 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000614 -0.000003057 -0.000002142 2 9 0.000000395 -0.000002206 -0.000000491 3 9 -0.000000304 0.000001476 0.000000243 4 8 -0.000000292 0.000001483 0.000000656 5 7 0.000000031 -0.000000898 0.000003026 6 7 -0.000000045 -0.000000283 -0.000001456 7 7 -0.000000138 0.000000369 0.000003808 8 7 0.000000001 -0.000001012 0.000005387 9 7 -0.000000383 0.000002208 -0.000000572 10 6 -0.000000047 0.000000093 0.000000175 11 6 0.000000144 -0.000000391 -0.000001549 12 6 0.000000213 -0.000001286 0.000001342 13 6 -0.000000124 0.000000435 0.000000212 14 6 -0.000000129 0.000001070 -0.000002735 15 6 0.000000184 -0.000001028 -0.000001664 16 6 0.000000177 -0.000000665 -0.000000213 17 6 -0.000000316 0.000001992 0.000000614 18 6 0.000000303 -0.000001226 -0.000001599 19 6 0.000000078 -0.000000395 -0.000000108 20 6 -0.000000413 0.000002365 0.000000544 21 6 0.000000261 -0.000001786 0.000003908 22 6 0.000000504 -0.000002790 -0.000001905 23 6 -0.000000205 0.000001130 0.000000278 24 6 0.000000140 -0.000000497 -0.000001418 25 6 -0.000000165 0.000000334 0.000005117 26 6 0.000000348 -0.000001374 -0.000001660 27 6 -0.000000152 0.000001113 -0.000000950 28 6 0.000000170 -0.000000657 -0.000001565 29 6 -0.000000206 0.000001815 -0.000000664 30 6 -0.000000112 0.000000908 -0.000000968 31 6 -0.000000376 0.000001599 -0.000000706 32 1 0.000000304 -0.000001301 -0.000001980 33 1 0.000000214 -0.000001437 0.000001416 34 1 0.000000409 -0.000002386 0.000000966 35 1 -0.000000303 0.000001988 -0.000002386 36 1 -0.000000196 0.000001543 -0.000002728 37 1 -0.000000024 0.000000684 -0.000003984 38 1 -0.000000301 0.000001525 0.000001792 39 1 -0.000000545 0.000002914 0.000000789 40 1 0.000000244 -0.000001332 -0.000000380 41 1 -0.000000654 0.000003553 0.000000828 42 1 0.000000429 -0.000002862 0.000003565 43 1 0.000000729 -0.000003767 -0.000002156 44 1 -0.000000368 0.000001252 0.000006065 45 1 0.000000508 -0.000002635 -0.000002043 46 1 -0.000000321 0.000001782 -0.000000721 47 1 0.000000262 -0.000001396 -0.000001676 48 1 -0.000000540 0.000003036 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000024 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 42 DE= 2.91D-11 DEPred=-2.56D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00038 0.00228 0.00252 0.00346 0.00507 Eigenvalues --- 0.00601 0.00978 0.01315 0.01434 0.01485 Eigenvalues --- 0.01796 0.01886 0.01943 0.02050 0.02063 Eigenvalues --- 0.02124 0.02131 0.02158 0.02162 0.02173 Eigenvalues --- 0.02174 0.02188 0.02203 0.02208 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02458 Eigenvalues --- 0.02505 0.02618 0.02902 0.03881 0.04812 Eigenvalues --- 0.04824 0.04914 0.05499 0.05596 0.05688 Eigenvalues --- 0.05786 0.05899 0.06204 0.06686 0.06894 Eigenvalues --- 0.07374 0.08131 0.08656 0.09336 0.12439 Eigenvalues --- 0.14675 0.15061 0.15692 0.15971 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16018 Eigenvalues --- 0.16021 0.16088 0.16117 0.16930 0.17260 Eigenvalues --- 0.18006 0.18707 0.20094 0.21964 0.22023 Eigenvalues --- 0.22669 0.22734 0.23371 0.23726 0.24124 Eigenvalues --- 0.24229 0.24572 0.24785 0.24947 0.25019 Eigenvalues --- 0.25063 0.25526 0.25874 0.26509 0.26767 Eigenvalues --- 0.27259 0.28346 0.29246 0.29675 0.30903 Eigenvalues --- 0.32026 0.32820 0.33553 0.34444 0.34498 Eigenvalues --- 0.34508 0.34545 0.34810 0.35007 0.35352 Eigenvalues --- 0.35396 0.35412 0.35445 0.35494 0.35535 Eigenvalues --- 0.35560 0.35614 0.35729 0.35991 0.36116 Eigenvalues --- 0.36319 0.41293 0.41639 0.42305 0.42407 Eigenvalues --- 0.42921 0.44005 0.44945 0.45390 0.46223 Eigenvalues --- 0.46613 0.47088 0.47360 0.47507 0.47769 Eigenvalues --- 0.48119 0.48683 0.49164 0.49823 0.51893 Eigenvalues --- 0.53097 0.54232 0.55691 0.56538 0.61274 Eigenvalues --- 0.63991 0.66856 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.48496853D-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: 0.56985 0.43015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 -0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -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 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.814508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716866 2.570083 2 9 0 -3.569145 -1.124049 1.740373 3 9 0 -7.011471 -1.113612 -1.428653 4 8 0 -0.871650 0.275443 -1.264314 5 7 0 -2.122073 2.042588 0.714930 6 7 0 1.547888 -1.021098 0.236553 7 7 0 -1.813705 2.737688 -0.402154 8 7 0 -3.474256 3.765177 0.724596 9 7 0 8.648134 0.957585 -1.666385 10 6 0 -1.559277 -0.214784 -0.140716 11 6 0 -0.888223 -1.566554 0.262684 12 6 0 -1.431732 0.804096 1.016682 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806521 -2.523758 -0.929612 15 6 0 0.476516 -1.386711 0.873053 16 6 0 -3.968857 -0.899541 0.467970 17 6 0 -3.518351 -0.256802 -1.770157 18 6 0 2.650208 -0.972061 1.061020 19 6 0 -5.304775 -1.125917 0.179649 20 6 0 -4.850674 -0.470462 -2.111019 21 6 0 -3.113238 2.666944 1.370246 22 6 0 2.403008 -1.318227 2.367227 23 6 0 -5.723120 -0.901923 -1.123832 24 6 0 3.945441 -0.566071 0.496040 25 6 0 -2.654866 3.758621 -0.352608 26 6 0 5.122850 -0.581241 1.259905 27 6 0 4.015311 -0.150128 -0.842160 28 6 0 6.332351 -0.190450 0.709800 29 6 0 5.219924 0.242393 -1.403887 30 6 0 6.388330 0.225263 -0.629191 31 6 0 7.633878 0.628820 -1.201117 32 1 0 -1.530539 -2.010853 1.029100 33 1 0 -0.372761 1.027417 1.169514 34 1 0 -1.852055 0.410579 1.942028 35 1 0 -0.151249 -2.114458 -1.699834 36 1 0 -1.797560 -2.688147 -1.360243 37 1 0 -0.407126 -3.488989 -0.607513 38 1 0 -1.065084 1.231412 -1.326222 39 1 0 -2.813438 0.072269 -2.525209 40 1 0 -5.990429 -1.464583 0.947112 41 1 0 -5.210731 -0.308477 -3.120718 42 1 0 -3.527660 2.296573 2.297589 43 1 0 3.086169 -1.357572 3.203589 44 1 0 -2.668039 4.520423 -1.120093 45 1 0 5.101848 -0.905906 2.294904 46 1 0 3.106826 -0.138624 -1.433634 47 1 0 7.236282 -0.207014 1.309234 48 1 0 5.262423 0.563504 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081763 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334426 8.720327 3.128543 4.804543 7 N 5.937188 4.752368 6.550037 2.773705 1.351343 8 N 7.162651 4.994530 6.399293 4.786184 2.189932 9 N 9.353059 12.853058 15.797772 9.552657 11.083557 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382708 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258192 9.978304 4.400787 5.655312 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836206 6.109228 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143078 5.873799 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637323 11.138140 5.197245 6.608157 25 C 7.079315 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722171 12.439996 6.560458 7.724661 27 C 4.975927 8.071057 11.084322 4.923587 6.700747 28 C 6.078850 9.998665 13.545582 7.484104 8.744357 29 C 6.293703 9.434048 12.306356 6.093262 7.850797 30 C 6.767360 10.324087 13.490233 7.287880 8.805469 31 C 8.192128 11.714633 14.750393 8.513100 10.042338 32 H 2.768077 2.334148 6.073402 3.304698 4.108406 33 H 3.279244 3.895068 7.443584 2.595741 2.072996 34 H 3.419290 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938147 2.533828 5.195793 36 H 4.783439 3.898555 5.446899 3.106345 5.176051 37 H 3.817938 4.593895 7.066404 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465958 6.136055 4.881240 2.131899 43 H 2.446991 6.818265 11.112133 6.188152 6.699276 44 H 8.012781 6.391738 7.120601 4.611688 3.131301 45 H 4.435236 8.691445 12.674404 7.053105 7.960840 46 H 4.906616 7.457477 10.165164 4.003548 6.059323 47 H 6.777928 10.852838 14.536727 8.520239 9.643273 48 H 7.117243 9.915340 12.429101 6.252230 8.165019 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954750 2.254490 0.000000 9 N 7.612480 10.687241 12.670900 0.000000 10 C 3.232174 2.974924 4.500667 10.387172 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580234 2.428534 3.609047 10.431975 1.547241 13 C 4.673631 3.425575 4.414785 11.831378 1.535104 14 C 3.026742 5.382885 7.028792 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697881 12.930307 2.577881 17 C 5.502528 3.707320 4.733080 12.227381 2.548493 18 C 1.377410 5.985786 7.750075 6.865667 4.442679 19 C 6.853701 5.239609 5.250768 14.227877 3.868017 20 C 6.837828 4.736626 5.279760 13.581415 3.844575 21 C 6.050869 2.198907 1.324127 12.266739 3.605851 22 C 2.315013 6.473066 7.942384 7.775020 4.817371 23 C 7.398135 5.389908 5.500535 14.501209 4.333159 24 C 2.454107 6.699950 8.594408 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718772 4.127126 26 C 3.744473 7.867244 9.648219 4.833093 6.837166 27 C 2.830263 6.520008 8.595228 4.834193 5.618917 28 C 4.879040 8.727466 10.574344 3.510996 7.937365 29 C 4.215603 7.530067 9.619211 3.511841 6.911018 30 C 5.072752 8.581212 10.565715 2.592061 7.974754 31 C 6.467488 9.713007 11.701955 1.163303 9.292482 32 H 3.329332 4.967626 6.101907 10.939956 2.143632 33 H 2.959008 2.733402 4.160835 9.456413 2.160460 34 H 4.064229 3.303346 3.920077 11.116376 2.194224 35 H 2.798588 5.290657 7.175677 9.320284 2.832340 36 H 4.064583 5.509799 6.985932 11.067864 2.767950 37 H 3.259603 6.386873 7.987786 10.143518 3.502252 38 H 3.787307 1.919167 4.053385 9.723029 1.934201 39 H 5.276736 3.551238 4.963414 11.527749 2.709451 40 H 7.584708 6.076564 5.807842 15.066015 4.730801 41 H 7.580107 5.311261 5.864848 13.992359 4.714054 42 H 6.404374 3.228132 2.152663 12.874624 4.015816 43 H 3.358992 7.333574 8.684880 7.746745 5.836995 44 H 7.093870 2.103204 2.150176 11.876364 4.960919 45 H 4.108614 8.268904 9.891129 5.633876 7.126042 46 H 2.449199 5.792128 7.950362 5.653489 4.842515 47 H 5.845615 9.669664 11.438345 3.493412 8.914274 48 H 4.844465 7.677797 9.828042 3.495098 7.240493 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451846 5.913233 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174394 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573367 7.050613 5.333494 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703795 8.343268 6.612472 4.731475 27 C 5.222220 5.834048 7.068986 5.375111 4.122397 28 C 7.364120 7.833536 9.448043 7.687359 5.979005 29 C 6.584771 7.100648 8.339042 6.647899 5.508027 30 C 7.546806 8.012323 9.451810 7.707999 6.309100 31 C 8.921244 9.334594 10.751231 9.014033 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784899 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712857 3.427753 5.394950 7.032608 42 H 5.102080 2.874217 3.940812 6.407419 5.623994 43 H 4.948574 5.465053 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036726 7.288486 6.982484 45 H 6.359821 6.873546 8.608877 6.922699 4.862770 46 H 4.569125 5.243213 6.226846 4.610552 3.714439 47 H 8.303686 8.731690 10.430344 8.664088 6.875782 48 H 7.047569 7.537460 8.590384 6.974409 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309819 6.823143 4.539400 4.998120 22 C 6.662067 7.301168 1.373723 8.014512 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806375 1.470258 9.272541 9.174831 25 C 4.909012 4.344959 7.247172 5.582475 5.079244 26 C 9.131682 9.162799 2.511226 10.497571 10.528370 27 C 8.125576 7.591351 2.482171 9.426572 8.962048 28 C 10.328416 10.158294 3.780536 11.686696 11.536701 29 C 9.446775 8.760183 3.762194 10.730757 10.120531 30 C 10.475699 9.983813 4.273635 11.798670 11.357599 31 C 11.821388 11.201801 5.702373 13.129903 12.565842 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626021 5.471877 5.749543 34 H 2.893114 4.123379 4.791476 4.169901 5.118118 35 H 4.555165 3.846194 4.095796 5.573912 4.995637 36 H 3.354996 3.006758 5.346971 4.136712 3.847505 37 H 4.532972 4.634490 4.297234 5.494607 5.578275 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709084 4.802745 7.097825 4.399687 5.370537 43 H 7.580686 8.340835 2.220199 8.922209 9.592992 44 H 5.795695 4.895660 7.950370 6.365757 5.536674 45 H 9.252860 9.552690 2.745430 10.621700 10.892863 46 H 7.366165 6.634771 2.669534 8.621628 7.993171 47 H 11.257996 11.186924 4.656070 12.625311 12.564317 48 H 9.788215 8.844356 4.629661 11.017197 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076290 8.854081 0.000000 24 C 7.812910 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632907 7.936449 0.000000 26 C 8.854153 3.027681 11.109460 1.403571 9.051379 27 C 7.977897 3.776790 9.771467 1.403093 7.746563 28 C 9.890402 4.411200 12.214859 2.425722 9.873903 29 C 9.111304 4.959017 11.006276 2.426447 8.688002 30 C 10.011960 5.219547 12.173842 2.803580 9.712904 31 C 11.236831 6.624657 13.444648 4.232337 10.787673 32 H 4.950061 4.212256 4.841754 5.688400 6.038216 33 H 3.199774 3.826415 6.132547 4.651843 3.870960 34 H 2.647395 4.612496 5.109530 6.054394 4.137541 35 H 6.407853 4.868182 5.731297 4.899207 6.525042 36 H 6.153339 5.780613 4.319318 6.397738 6.581119 37 H 7.009286 4.632293 5.934584 5.357809 7.592441 38 H 3.677856 5.671850 5.127317 5.626450 3.140401 39 H 4.690074 7.285651 3.373301 7.430872 4.281884 40 H 5.052405 8.513984 2.162603 9.986606 6.332228 41 H 5.781122 9.439605 2.145292 9.847983 5.544021 42 H 1.081150 6.945822 5.172672 8.202899 3.150063 43 H 7.615151 1.080629 9.825363 2.948838 8.472394 44 H 3.136140 8.483321 6.223774 8.498377 1.081456 45 H 9.005992 2.731113 11.351991 2.165336 9.430469 46 H 7.377137 4.041456 8.868289 2.147004 7.039477 47 H 10.741319 5.070965 13.204121 3.408789 10.785305 48 H 9.438680 5.900824 11.160647 3.409767 8.788997 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077181 7.520990 8.393963 33 H 5.726927 4.968765 6.830305 6.206189 7.042098 34 H 7.078015 6.518594 8.298441 7.825364 8.634202 35 H 6.239145 4.685554 7.179500 5.872975 7.027565 36 H 7.693914 6.363915 8.753230 7.604937 8.719587 37 H 6.520957 5.546260 7.618151 6.798611 7.744311 38 H 6.947250 5.287095 7.803149 6.362823 7.553249 39 H 8.816962 7.036613 9.704626 8.113027 9.396320 40 H 11.152718 10.249103 12.390749 11.580716 12.592617 41 H 11.227072 9.504564 12.162629 10.585345 11.875639 42 H 9.175507 8.528821 10.292045 9.718066 10.544346 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611936 8.158336 10.322202 8.977864 10.035297 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359728 3.254420 0.000000 34 H 9.995495 2.607708 1.779207 0.000000 35 H 8.269371 3.059453 4.260705 4.746758 0.000000 36 H 9.998981 2.497796 4.715415 4.528803 1.776171 37 H 9.053533 2.474964 4.853549 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460426 3.488485 39 H 10.545586 4.314897 4.529922 4.582021 3.542636 40 H 13.950591 4.493969 6.149612 4.651046 6.443965 41 H 13.021036 5.801973 6.602777 6.117936 5.556873 42 H 11.815341 4.914415 3.582834 2.547754 6.843737 43 H 6.635424 5.144819 4.667958 5.394808 5.924298 44 H 11.012749 6.969253 4.765678 5.189723 7.119830 45 H 4.581345 6.841909 5.914016 7.086213 6.709215 46 H 4.597525 5.574536 4.499285 6.023887 3.819665 47 H 2.675550 8.954857 7.709792 9.131250 8.201735 48 H 2.676028 8.049927 6.707753 8.356739 6.084908 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939752 6.139085 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420312 7.186799 4.508975 5.358827 4.694178 43 H 6.815409 5.592008 6.667453 8.346792 9.353490 44 H 7.264908 8.338174 3.664635 4.667073 7.150658 45 H 8.008640 6.741301 7.464029 9.318909 11.187818 46 H 5.527971 4.924965 4.392422 6.023748 9.496641 47 H 9.741275 8.536215 8.827649 10.760011 13.291295 48 H 7.847352 7.205683 6.459284 8.091243 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610279 0.000000 44 H 5.812578 4.167134 9.292790 0.000000 45 H 11.663412 9.204580 2.256695 10.073648 0.000000 46 H 8.488631 7.991785 4.794799 7.426580 4.297770 47 H 13.212226 11.095371 4.704871 11.240368 2.452714 48 H 10.531460 10.134449 6.345758 8.960452 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796814767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2153 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000003066 -0.000002214 2 9 0.000000418 -0.000002208 -0.000000449 3 9 -0.000000287 0.000001481 0.000000258 4 8 -0.000000287 0.000001459 0.000000600 5 7 -0.000000018 -0.000000902 0.000003077 6 7 -0.000000014 -0.000000245 -0.000001537 7 7 -0.000000169 0.000000337 0.000003755 8 7 0.000000007 -0.000000994 0.000005463 9 7 -0.000000300 0.000002251 -0.000000604 10 6 -0.000000053 0.000000062 0.000000230 11 6 0.000000098 -0.000000317 -0.000001555 12 6 0.000000193 -0.000001285 0.000001390 13 6 -0.000000124 0.000000448 0.000000163 14 6 -0.000000113 0.000001064 -0.000002738 15 6 0.000000175 -0.000001109 -0.000001563 16 6 0.000000114 -0.000000673 -0.000000258 17 6 -0.000000293 0.000001969 0.000000646 18 6 0.000000264 -0.000001228 -0.000001548 19 6 0.000000117 -0.000000388 -0.000000072 20 6 -0.000000436 0.000002359 0.000000548 21 6 0.000000323 -0.000001819 0.000003928 22 6 0.000000505 -0.000002832 -0.000001873 23 6 -0.000000220 0.000001153 0.000000253 24 6 0.000000149 -0.000000495 -0.000001434 25 6 -0.000000136 0.000000352 0.000005053 26 6 0.000000450 -0.000001373 -0.000001617 27 6 -0.000000122 0.000001145 -0.000001068 28 6 0.000000200 -0.000000591 -0.000001745 29 6 -0.000000024 0.000001812 -0.000000558 30 6 0.000000015 0.000000970 -0.000001034 31 6 -0.000000779 0.000001457 -0.000000527 32 1 0.000000295 -0.000001290 -0.000001997 33 1 0.000000196 -0.000001429 0.000001413 34 1 0.000000425 -0.000002379 0.000000953 35 1 -0.000000299 0.000001993 -0.000002387 36 1 -0.000000196 0.000001549 -0.000002723 37 1 -0.000000028 0.000000690 -0.000003978 38 1 -0.000000298 0.000001526 0.000001796 39 1 -0.000000542 0.000002898 0.000000775 40 1 0.000000234 -0.000001323 -0.000000388 41 1 -0.000000657 0.000003553 0.000000817 42 1 0.000000441 -0.000002843 0.000003558 43 1 0.000000737 -0.000003760 -0.000002162 44 1 -0.000000372 0.000001255 0.000006048 45 1 0.000000484 -0.000002629 -0.000002030 46 1 -0.000000334 0.000001763 -0.000000713 47 1 0.000000213 -0.000001385 -0.000001664 48 1 -0.000000575 0.000003020 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000051 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 43 DE= -4.09D-12 DEPred=-1.81D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00035 0.00230 0.00269 0.00346 0.00515 Eigenvalues --- 0.00603 0.00978 0.01316 0.01427 0.01490 Eigenvalues --- 0.01796 0.01868 0.01957 0.02051 0.02064 Eigenvalues --- 0.02124 0.02132 0.02157 0.02161 0.02172 Eigenvalues --- 0.02173 0.02188 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02464 Eigenvalues --- 0.02506 0.02601 0.02913 0.03882 0.04801 Eigenvalues --- 0.04836 0.04916 0.05499 0.05596 0.05686 Eigenvalues --- 0.05787 0.05892 0.06225 0.06693 0.06903 Eigenvalues --- 0.07376 0.08124 0.08641 0.09328 0.12431 Eigenvalues --- 0.14620 0.15080 0.15642 0.15971 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16015 Eigenvalues --- 0.16021 0.16092 0.16116 0.16866 0.17177 Eigenvalues --- 0.18021 0.18739 0.19969 0.21958 0.22027 Eigenvalues --- 0.22674 0.22738 0.23347 0.23734 0.24125 Eigenvalues --- 0.24195 0.24549 0.24782 0.24941 0.25014 Eigenvalues --- 0.25066 0.25519 0.25876 0.26543 0.26729 Eigenvalues --- 0.27249 0.28350 0.29152 0.29611 0.30977 Eigenvalues --- 0.32079 0.32797 0.33473 0.34445 0.34505 Eigenvalues --- 0.34510 0.34543 0.34805 0.34981 0.35352 Eigenvalues --- 0.35393 0.35407 0.35435 0.35479 0.35532 Eigenvalues --- 0.35563 0.35615 0.35724 0.35989 0.36078 Eigenvalues --- 0.36304 0.41362 0.41771 0.42324 0.42427 Eigenvalues --- 0.42930 0.44035 0.44966 0.45398 0.46173 Eigenvalues --- 0.46539 0.46840 0.47364 0.47514 0.47700 Eigenvalues --- 0.48102 0.48686 0.48940 0.49897 0.51918 Eigenvalues --- 0.53068 0.54291 0.55677 0.56498 0.61097 Eigenvalues --- 0.63933 0.66838 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.78393641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67970 0.32030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.582836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716901 2.570074 2 9 0 -3.569139 -1.124036 1.740380 3 9 0 -7.011482 -1.113597 -1.428626 4 8 0 -0.871652 0.275423 -1.264329 5 7 0 -2.122053 2.042587 0.714913 6 7 0 1.547883 -1.021106 0.236552 7 7 0 -1.813690 2.737676 -0.402177 8 7 0 -3.474218 3.765189 0.724583 9 7 0 8.648119 0.957637 -1.666362 10 6 0 -1.559275 -0.214794 -0.140725 11 6 0 -0.888228 -1.566566 0.262679 12 6 0 -1.431719 0.804091 1.016668 13 6 0 -3.037260 -0.461103 -0.474548 14 6 0 -0.806529 -2.523773 -0.929615 15 6 0 0.476512 -1.386727 0.873048 16 6 0 -3.968857 -0.899533 0.467979 17 6 0 -3.518359 -0.256811 -1.770155 18 6 0 2.650203 -0.972075 1.061018 19 6 0 -5.304778 -1.125902 0.179666 20 6 0 -4.850685 -0.470465 -2.111008 21 6 0 -3.113204 2.666957 1.370237 22 6 0 2.403005 -1.318256 2.367222 23 6 0 -5.723128 -0.901914 -1.123814 24 6 0 3.945434 -0.566072 0.496043 25 6 0 -2.654840 3.758618 -0.352629 26 6 0 5.122844 -0.581249 1.259907 27 6 0 4.015301 -0.150110 -0.842151 28 6 0 6.332343 -0.190445 0.709807 29 6 0 5.219913 0.242425 -1.403873 30 6 0 6.388319 0.225289 -0.629178 31 6 0 7.633865 0.628860 -1.201098 32 1 0 -1.530545 -2.010860 1.029095 33 1 0 -0.372745 1.027406 1.169493 34 1 0 -1.852039 0.410581 1.942018 35 1 0 -0.151254 -2.114477 -1.699837 36 1 0 -1.797569 -2.688157 -1.360247 37 1 0 -0.407140 -3.489005 -0.607514 38 1 0 -1.065082 1.231393 -1.326241 39 1 0 -2.813448 0.072250 -2.525213 40 1 0 -5.990430 -1.464559 0.947135 41 1 0 -5.210746 -0.308484 -3.120707 42 1 0 -3.527620 2.296595 2.297586 43 1 0 3.086166 -1.357609 3.203584 44 1 0 -2.668014 4.520415 -1.120118 45 1 0 5.101844 -0.905929 2.294901 46 1 0 3.106817 -0.138600 -1.433624 47 1 0 7.236275 -0.207013 1.309241 48 1 0 5.262409 0.563552 -2.439266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615408 4.273546 6.297133 0.000000 5 N 5.081777 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334417 8.720327 3.128543 4.804526 7 N 5.937205 4.752365 6.550034 2.773703 1.351343 8 N 7.162664 4.994534 6.399304 4.786187 2.189932 9 N 9.353058 12.853040 15.797773 9.552648 11.083509 10 C 3.864950 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840941 12 C 3.678135 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914316 4.089029 6.382716 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305547 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258182 9.978303 4.400790 5.655298 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965124 3.836210 6.109239 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143088 5.873800 23 C 7.497421 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637310 11.138140 5.197244 6.608132 25 C 7.079331 5.390449 6.623940 4.017910 2.090042 26 C 4.703976 8.722158 12.439995 6.560460 7.724640 27 C 4.975927 8.071043 11.084323 4.923579 6.700707 28 C 6.078851 9.998651 13.545582 7.484103 8.744328 29 C 6.293703 9.434033 12.306358 6.093253 7.850751 30 C 6.767359 10.324071 13.490234 7.287875 8.805429 31 C 8.192127 11.714616 14.750394 8.513092 10.042293 32 H 2.768075 2.334148 6.073397 3.304698 4.108409 33 H 3.279263 3.895067 7.443584 2.595742 2.072996 34 H 3.419299 2.311739 6.348560 3.355605 2.059644 35 H 4.382077 4.949547 6.938159 2.533825 5.195792 36 H 4.783433 3.898567 5.446909 3.106337 5.176052 37 H 3.817926 4.593901 7.066409 3.849429 5.940391 38 H 5.212340 4.606790 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854694 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872056 3.465965 6.136071 4.881244 2.131899 43 H 2.446991 6.818255 11.112129 6.188163 6.699280 44 H 8.012798 6.391737 7.120603 4.611688 3.131302 45 H 4.435237 8.691433 12.674402 7.053111 7.960829 46 H 4.906616 7.457464 10.165167 4.003535 6.059279 47 H 6.777928 10.852824 14.536726 8.520240 9.643247 48 H 7.117243 9.915324 12.429105 6.252216 8.164966 6 7 8 9 10 6 N 0.000000 7 N 5.082970 0.000000 8 N 6.954731 2.254490 0.000000 9 N 7.612480 10.687195 12.670833 0.000000 10 C 3.232168 2.974923 4.500670 10.387158 0.000000 11 C 2.496566 4.452529 5.943763 10.051602 1.562155 12 C 3.580216 2.428534 3.609047 10.431939 1.547241 13 C 4.673628 3.425573 4.414792 11.831370 1.535104 14 C 3.026748 5.382881 7.028796 10.102146 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522930 4.316388 4.697887 12.930296 2.577881 17 C 5.502529 3.707318 4.733091 12.227380 2.548493 18 C 1.377410 5.985778 7.750057 6.865667 4.442676 19 C 6.853698 5.239606 5.250776 14.227869 3.868017 20 C 6.837829 4.736624 5.279772 13.581417 3.844575 21 C 6.050849 2.198907 1.324127 12.266679 3.605855 22 C 2.315013 6.473073 7.942381 7.775020 4.817373 23 C 7.398135 5.389905 5.500546 14.501208 4.333159 24 C 2.454108 6.699930 8.594376 5.395639 5.552540 25 C 6.391852 1.323749 1.353444 11.718714 4.127126 26 C 3.744473 7.867229 9.648190 4.833092 6.837162 27 C 2.830263 6.519971 8.595180 4.834193 5.618905 28 C 4.879040 8.727443 10.574304 3.510995 7.937357 29 C 4.215603 7.530023 9.619153 3.511840 6.911005 30 C 5.072752 8.581175 10.565661 2.592061 7.974743 31 C 6.467488 9.712964 11.701894 1.163303 9.292469 32 H 3.329333 4.967626 6.101912 10.939957 2.143632 33 H 2.958985 2.733403 4.160833 9.456370 2.160460 34 H 4.064211 3.303346 3.920077 11.116338 2.194224 35 H 2.798594 5.290653 7.175680 9.320298 2.832341 36 H 4.064587 5.509793 6.985939 11.067877 2.767949 37 H 3.259615 6.386870 7.987790 10.143544 3.502252 38 H 3.787302 1.919166 4.053386 9.723008 1.934201 39 H 5.276739 3.551238 4.963425 11.527751 2.709451 40 H 7.584705 6.076560 5.807849 15.066005 4.730802 41 H 7.580111 5.311260 5.864861 13.992366 4.714054 42 H 6.404353 3.228132 2.152663 12.874560 4.015821 43 H 3.358992 7.333584 8.684880 7.746744 5.836998 44 H 7.093856 2.103204 2.150176 11.876305 4.960919 45 H 4.108614 8.268900 9.891112 5.633875 7.126041 46 H 2.449199 5.792084 7.950311 5.653488 4.842500 47 H 5.845615 9.669644 11.438307 3.493411 8.914268 48 H 4.844466 7.677742 9.827975 3.495098 7.240476 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908892 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819914 4.490294 17 C 3.572878 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451833 5.913230 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839297 5.828560 20 C 4.747304 4.805848 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632321 6.128111 5.437427 22 C 3.914456 4.586224 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180839 6.531312 24 C 4.941633 5.573345 7.050609 5.333502 3.584555 25 C 5.644211 3.478539 4.238768 6.574010 6.146725 26 C 6.172382 6.703777 8.343265 6.612478 4.731475 27 C 5.222221 5.834015 7.068980 5.375125 4.122398 28 C 7.364121 7.833513 9.448038 7.687367 5.979005 29 C 6.584772 7.100612 8.339035 6.647915 5.508027 30 C 7.546806 8.012291 9.451803 7.708011 6.309100 31 C 8.921244 9.334559 10.751223 9.014047 7.719610 32 H 1.094241 2.816713 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129722 35 H 2.166750 4.187724 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750725 39 H 3.763579 3.871652 2.130677 3.648697 4.949811 40 H 5.148918 5.092490 3.427728 5.613997 6.467835 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102084 2.874217 3.940822 6.407426 5.623989 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359822 6.873536 8.608876 6.922701 4.862770 46 H 4.569125 5.243176 6.226838 4.610569 3.714439 47 H 8.303687 8.731669 10.430340 8.664095 6.875783 48 H 7.047570 7.537419 8.590375 6.974427 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824829 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777044 4.309829 6.823124 4.539409 4.998131 22 C 6.662062 7.301171 1.373723 8.014506 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806376 1.470258 9.272536 9.174834 25 C 4.909013 4.344964 7.247161 5.582477 5.079249 26 C 9.131675 9.162801 2.511226 10.497565 10.528372 27 C 8.125568 7.591351 2.482171 9.426566 8.962050 28 C 10.328408 10.158295 3.780536 11.686690 11.536704 29 C 9.446766 8.760182 3.762194 10.730752 10.120534 30 C 10.475689 9.983813 4.273635 11.798663 11.357601 31 C 11.821377 11.201800 5.702372 13.129896 12.565844 32 H 2.737748 3.855372 4.307987 3.968565 4.822488 33 H 4.139714 4.492842 3.626004 5.471877 5.749543 34 H 2.893114 4.123379 4.791459 4.169900 5.118118 35 H 4.555174 3.846202 4.095798 5.573924 4.995648 36 H 3.355008 3.006757 5.346974 4.136724 3.847509 37 H 4.532977 4.634490 4.297241 5.494612 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709096 4.802758 7.097803 4.399700 5.370551 43 H 7.580680 8.340838 2.220200 8.922203 9.592993 44 H 5.795696 4.895664 7.950360 6.365757 5.536677 45 H 9.252854 9.552693 2.745430 10.621694 10.892865 46 H 7.366157 6.634770 2.669534 8.621623 7.993173 47 H 11.257987 11.186925 4.656070 12.625304 12.564319 48 H 9.788205 8.844354 4.629661 11.017191 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076301 8.854078 0.000000 24 C 7.812878 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632910 7.936423 0.000000 26 C 8.854123 3.027681 11.109459 1.403571 9.051359 27 C 7.977851 3.776790 9.771467 1.403093 7.746520 28 C 9.890362 4.411200 12.214858 2.425722 9.873872 29 C 9.111250 4.959017 11.006276 2.426446 8.687950 30 C 10.011910 5.219547 12.173841 2.803580 9.712859 31 C 11.236774 6.624656 13.444646 4.232336 10.787620 32 H 4.950066 4.212255 4.841749 5.688401 6.038218 33 H 3.199771 3.826418 6.132547 4.651815 3.870960 34 H 2.647395 4.612491 5.109530 6.054369 4.137541 35 H 6.407856 4.868179 5.731309 4.899214 6.525042 36 H 6.153347 5.780611 4.319327 6.397745 6.581118 37 H 7.009290 4.632290 5.934589 5.357824 7.592442 38 H 3.677858 5.671860 5.127316 5.626444 3.140401 39 H 4.690083 7.285657 3.373301 7.430877 4.281890 40 H 5.052412 8.513977 2.162603 9.986599 6.332229 41 H 5.781134 9.439608 2.145292 9.847988 5.544027 42 H 1.081150 6.945812 5.172687 8.202863 3.150063 43 H 7.615147 1.080629 9.825360 2.948839 8.472401 44 H 3.136140 8.483328 6.223776 8.498354 1.081456 45 H 9.005972 2.731113 11.351989 2.165336 9.430460 46 H 7.377089 4.041456 8.868290 2.147004 7.039429 47 H 10.741282 5.070965 13.204120 3.408789 10.785277 48 H 9.438619 5.900824 11.160647 3.409767 8.788933 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718822 2.452912 2.453082 1.428757 32 H 6.809159 6.141691 8.077182 7.520992 8.393965 33 H 5.726906 4.968723 6.830277 6.206145 7.042059 34 H 7.077994 6.518562 8.298415 7.825328 8.634169 35 H 6.239149 4.685568 7.179507 5.872990 7.027576 36 H 7.693918 6.363927 8.753237 7.604950 8.719598 37 H 6.520968 5.546284 7.618167 6.798638 7.744334 38 H 6.947248 5.287077 7.803141 6.362802 7.553233 39 H 8.816968 7.036615 9.704630 8.113029 9.396323 40 H 11.152710 10.249097 12.390740 11.580709 12.592608 41 H 11.227077 9.504570 12.162635 10.585352 11.875645 42 H 9.175472 8.528774 10.292001 9.718012 10.544293 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611918 8.158294 10.322173 8.977812 10.035253 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359686 3.254424 0.000000 34 H 9.995459 2.607712 1.779207 0.000000 35 H 8.269384 3.059453 4.260698 4.746756 0.000000 36 H 9.998993 2.497797 4.715412 4.528807 1.776171 37 H 9.053558 2.474963 4.853546 4.877972 1.774253 38 H 8.720687 4.034410 2.598005 3.460426 3.488482 39 H 10.545588 4.314892 4.529923 4.582021 3.542640 40 H 13.950582 4.493967 6.149611 4.651045 6.443977 41 H 13.021042 5.801967 6.602777 6.117936 5.556883 42 H 11.815282 4.914422 3.582830 2.547754 6.843742 43 H 6.635423 5.144818 4.667964 5.394804 5.924295 44 H 11.012695 6.969255 4.765678 5.189724 7.119828 45 H 4.581345 6.841909 5.914005 7.086199 6.709215 46 H 4.597524 5.574537 4.499238 6.023853 3.819683 47 H 2.675549 8.954858 7.709767 9.131225 8.201740 48 H 2.676028 8.049929 6.707702 8.356699 6.084927 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987551 4.819918 0.000000 39 H 3.163701 4.706424 2.416180 0.000000 40 H 4.939767 6.139092 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420325 7.186806 4.508977 5.358838 4.694191 43 H 6.815407 5.592003 6.667465 8.346798 9.353480 44 H 7.264905 8.338173 3.664634 4.667077 7.150658 45 H 8.008642 6.741305 7.464033 9.318915 11.187810 46 H 5.527985 4.924993 4.392397 6.023749 9.496635 47 H 9.741281 8.536229 8.827644 10.760016 13.291285 48 H 7.847368 7.205714 6.459256 8.091244 11.925072 41 42 43 44 45 41 H 0.000000 42 H 6.243177 0.000000 43 H 10.485040 7.610269 0.000000 44 H 5.812582 4.167134 9.292801 0.000000 45 H 11.663416 9.204555 2.256696 10.073642 0.000000 46 H 8.488637 7.991737 4.794799 7.426532 4.297770 47 H 13.212231 11.095329 4.704871 11.240342 2.452714 48 H 10.531467 10.134388 6.345758 8.960387 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801679235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2347 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000555 -0.000003090 -0.000002013 2 9 0.000000379 -0.000002206 -0.000000531 3 9 -0.000000257 0.000001479 0.000000252 4 8 -0.000000226 0.000001471 0.000000618 5 7 0.000000235 -0.000001033 0.000002904 6 7 0.000000153 -0.000000261 -0.000001355 7 7 -0.000000185 0.000000468 0.000003785 8 7 0.000000093 -0.000000949 0.000005177 9 7 -0.000000410 0.000002193 -0.000000570 10 6 -0.000000012 0.000000160 0.000000156 11 6 0.000000142 -0.000000419 -0.000001583 12 6 0.000000193 -0.000001274 0.000001353 13 6 -0.000000061 0.000000448 0.000000230 14 6 -0.000000129 0.000001052 -0.000002749 15 6 0.000000282 -0.000001005 -0.000001707 16 6 0.000000168 -0.000000718 0.000000015 17 6 -0.000000435 0.000002005 0.000000439 18 6 0.000000279 -0.000001222 -0.000001654 19 6 0.000000036 -0.000000404 -0.000000129 20 6 -0.000000406 0.000002363 0.000000564 21 6 0.000000139 -0.000001676 0.000003923 22 6 0.000000557 -0.000002723 -0.000002090 23 6 -0.000000222 0.000001152 0.000000206 24 6 0.000000071 -0.000000517 -0.000001379 25 6 -0.000000246 0.000000298 0.000005284 26 6 0.000000168 -0.000001390 -0.000001689 27 6 -0.000000213 0.000001065 -0.000000835 28 6 0.000000112 -0.000000756 -0.000001259 29 6 -0.000000506 0.000001785 -0.000000786 30 6 -0.000000199 0.000000889 -0.000000966 31 6 0.000000054 0.000001740 -0.000000885 32 1 0.000000261 -0.000001300 -0.000001952 33 1 0.000000242 -0.000001450 0.000001406 34 1 0.000000380 -0.000002411 0.000001008 35 1 -0.000000294 0.000002006 -0.000002386 36 1 -0.000000222 0.000001544 -0.000002731 37 1 -0.000000026 0.000000682 -0.000003974 38 1 -0.000000341 0.000001514 0.000001823 39 1 -0.000000527 0.000002922 0.000000790 40 1 0.000000247 -0.000001337 -0.000000367 41 1 -0.000000643 0.000003549 0.000000857 42 1 0.000000386 -0.000002905 0.000003667 43 1 0.000000707 -0.000003773 -0.000002174 44 1 -0.000000360 0.000001201 0.000006106 45 1 0.000000524 -0.000002612 -0.000002065 46 1 -0.000000268 0.000001775 -0.000000710 47 1 0.000000332 -0.000001377 -0.000001657 48 1 -0.000000506 0.000003046 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001649 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 0.000000041 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 44 DE= -5.05D-11 DEPred=-6.58D-12 R= 7.67D+00 Trust test= 7.67D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00039 0.00207 0.00243 0.00348 0.00510 Eigenvalues --- 0.00596 0.00978 0.01314 0.01431 0.01488 Eigenvalues --- 0.01796 0.01890 0.01945 0.02051 0.02063 Eigenvalues --- 0.02124 0.02132 0.02158 0.02161 0.02172 Eigenvalues --- 0.02175 0.02188 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02459 Eigenvalues --- 0.02505 0.02620 0.02908 0.03880 0.04823 Eigenvalues --- 0.04831 0.04925 0.05499 0.05599 0.05687 Eigenvalues --- 0.05794 0.05903 0.06209 0.06697 0.06899 Eigenvalues --- 0.07384 0.08127 0.08668 0.09342 0.12433 Eigenvalues --- 0.14693 0.15128 0.15691 0.15973 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16017 Eigenvalues --- 0.16022 0.16090 0.16115 0.16882 0.17283 Eigenvalues --- 0.18016 0.18732 0.20102 0.21973 0.22042 Eigenvalues --- 0.22710 0.22734 0.23360 0.23734 0.24137 Eigenvalues --- 0.24211 0.24570 0.24781 0.24947 0.25015 Eigenvalues --- 0.25069 0.25522 0.25875 0.26553 0.26775 Eigenvalues --- 0.27270 0.28349 0.29223 0.29667 0.30992 Eigenvalues --- 0.32089 0.32883 0.33506 0.34444 0.34502 Eigenvalues --- 0.34511 0.34542 0.34805 0.34999 0.35351 Eigenvalues --- 0.35397 0.35421 0.35448 0.35502 0.35543 Eigenvalues --- 0.35563 0.35619 0.35703 0.35965 0.36076 Eigenvalues --- 0.36310 0.41345 0.41781 0.42354 0.42458 Eigenvalues --- 0.42922 0.44131 0.44883 0.45401 0.46220 Eigenvalues --- 0.46611 0.47177 0.47369 0.47497 0.47701 Eigenvalues --- 0.48111 0.48672 0.49247 0.49865 0.51916 Eigenvalues --- 0.53099 0.54302 0.55709 0.56550 0.61199 Eigenvalues --- 0.63951 0.66876 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.71456345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.87732606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11057 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 1.10345 D12 -3.12112 -0.00000 0.00000 -0.00001 -0.00001 -3.12113 D13 2.12440 -0.00000 0.00000 -0.00001 -0.00001 2.12439 D14 -2.07224 -0.00000 0.00000 -0.00001 -0.00001 -2.07225 D15 -0.01363 -0.00000 0.00000 -0.00001 -0.00001 -0.01365 D16 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11441 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 -0.00000 -0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00001 -0.00001 -0.92029 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00001 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D34 -0.82066 -0.00000 0.00000 -0.00001 -0.00001 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00001 -0.00001 1.22748 D36 1.17589 -0.00000 0.00000 -0.00001 -0.00001 1.17588 D37 -2.93748 -0.00000 0.00000 -0.00001 -0.00001 -2.93749 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00001 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93369 -0.00000 0.00000 -0.00002 -0.00002 1.93367 D64 -1.23941 -0.00000 0.00000 -0.00002 -0.00002 -1.23943 D65 -2.16755 -0.00000 0.00000 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-0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 -0.00001 -0.00001 -3.13771 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D89 -3.06625 0.00000 0.00000 -0.00005 -0.00005 -3.06630 D90 0.07589 -0.00000 0.00000 -0.00005 -0.00005 0.07584 D91 0.07838 -0.00000 0.00000 -0.00005 -0.00005 0.07833 D92 -3.06266 -0.00000 0.00000 -0.00005 -0.00005 -3.06272 D93 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D102 0.00961 -0.00000 0.00000 -0.00001 -0.00001 0.00961 D103 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D104 -3.13252 0.00000 0.00000 -0.00001 -0.00001 -3.13253 D105 3.13841 0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-7.882016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716862 2.570079 2 9 0 -3.569145 -1.124061 1.740366 3 9 0 -7.011468 -1.113609 -1.428663 4 8 0 -0.871649 0.275457 -1.264307 5 7 0 -2.122080 2.042586 0.714944 6 7 0 1.547890 -1.021096 0.236550 7 7 0 -1.813712 2.737693 -0.402134 8 7 0 -3.474270 3.765169 0.724617 9 7 0 8.648142 0.957559 -1.666394 10 6 0 -1.559277 -0.214780 -0.140714 11 6 0 -0.888221 -1.566551 0.262678 12 6 0 -1.431737 0.804094 1.016691 13 6 0 -3.037257 -0.461096 -0.474550 14 6 0 -0.806517 -2.523748 -0.929623 15 6 0 0.476517 -1.386708 0.873048 16 6 0 -3.968857 -0.899546 0.467965 17 6 0 -3.518350 -0.256789 -1.770157 18 6 0 2.650209 -0.972058 1.061017 19 6 0 -5.304774 -1.125922 0.179641 20 6 0 -4.850672 -0.470450 -2.111021 21 6 0 -3.113249 2.666934 1.370262 22 6 0 2.403007 -1.318224 2.367224 23 6 0 -5.723118 -0.901919 -1.123839 24 6 0 3.945443 -0.566071 0.496038 25 6 0 -2.654877 3.758624 -0.352584 26 6 0 5.122843 -0.581190 1.259918 27 6 0 4.015324 -0.150183 -0.842179 28 6 0 6.332346 -0.190406 0.709812 29 6 0 5.219939 0.242331 -1.403907 30 6 0 6.388335 0.225251 -0.629197 31 6 0 7.633885 0.628800 -1.201124 32 1 0 -1.530535 -2.010855 1.029092 33 1 0 -0.372767 1.027417 1.169525 34 1 0 -1.852060 0.410570 1.942033 35 1 0 -0.151248 -2.114442 -1.699844 36 1 0 -1.797557 -2.688137 -1.360254 37 1 0 -0.407120 -3.488980 -0.607530 38 1 0 -1.065086 1.231425 -1.326209 39 1 0 -2.813437 0.072288 -2.525206 40 1 0 -5.990428 -1.464595 0.947101 41 1 0 -5.210728 -0.308459 -3.120720 42 1 0 -3.527674 2.296555 2.297601 43 1 0 3.086168 -1.357573 3.203587 44 1 0 -2.668050 4.520430 -1.120064 45 1 0 5.101833 -0.905807 2.294933 46 1 0 3.106847 -0.138717 -1.433664 47 1 0 7.236269 -0.206930 1.309259 48 1 0 5.262446 0.563398 -2.439319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615391 4.273546 6.297134 0.000000 5 N 5.081755 3.629483 6.201833 2.933217 0.000000 6 N 2.562413 5.334428 8.720328 3.128545 4.804550 7 N 5.937180 4.752368 6.550035 2.773704 1.351343 8 N 7.162644 4.994529 6.399286 4.786183 2.189932 9 N 9.353060 12.853064 15.797774 9.552663 11.083580 10 C 3.864938 2.899108 5.673896 1.405569 2.478830 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678114 2.968165 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419935 2.919053 14 C 3.914327 4.089019 6.382707 2.819894 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305551 16 C 5.230218 1.352472 3.591727 3.738193 3.482488 17 C 6.260104 3.616423 3.612843 2.746669 3.662298 18 C 2.538212 6.258194 9.978304 4.400786 5.655316 19 C 6.536404 2.334154 2.345122 4.868413 4.522780 20 C 7.405038 4.111290 2.355485 4.135931 4.663330 21 C 5.965106 3.836205 6.109222 4.205341 1.342262 22 C 1.712383 6.008099 10.152979 5.143074 5.873797 23 C 7.497424 3.590629 1.340737 4.994266 5.001871 24 C 3.979493 7.637326 11.138141 5.197246 6.608166 25 C 7.079306 5.390449 6.623933 4.017909 2.090041 26 C 4.703976 8.722167 12.439994 6.560450 7.724643 27 C 4.975927 8.071069 11.084327 4.923603 6.700791 28 C 6.078851 9.998664 13.545580 7.484098 8.744347 29 C 6.293704 9.434060 12.306361 6.093278 7.850841 30 C 6.767361 10.324093 13.490235 7.287885 8.805487 31 C 8.192129 11.714640 14.750395 8.513106 10.042359 32 H 2.768077 2.334147 6.073404 3.304698 4.108406 33 H 3.279235 3.895068 7.443583 2.595741 2.072996 34 H 3.419284 2.311741 6.348560 3.355604 2.059644 35 H 4.382087 4.949538 6.938144 2.533828 5.195793 36 H 4.783441 3.898551 5.446897 3.106348 5.176051 37 H 3.817945 4.593894 7.066404 3.849432 5.940391 38 H 5.212318 4.606790 6.392899 0.977305 2.437525 39 H 6.470054 4.494158 4.498025 2.324152 3.854689 40 H 6.937727 2.570573 2.609592 5.841233 5.226694 41 H 8.360619 5.195206 2.598845 4.755505 5.457058 42 H 5.872042 3.465956 6.136048 4.881239 2.131899 43 H 2.446990 6.818265 11.112134 6.188149 6.699274 44 H 8.012773 6.391738 7.120598 4.611688 3.131301 45 H 4.435237 8.691435 12.674400 7.053089 7.960798 46 H 4.906617 7.457496 10.165173 4.003580 6.059396 47 H 6.777928 10.852832 14.536723 8.520228 9.643248 48 H 7.117244 9.915356 12.429109 6.252254 8.165084 6 7 8 9 10 6 N 0.000000 7 N 5.082990 0.000000 8 N 6.954757 2.254490 0.000000 9 N 7.612480 10.687265 12.670931 0.000000 10 C 3.232176 2.974924 4.500666 10.387179 0.000000 11 C 2.496566 4.452531 5.943760 10.051600 1.562155 12 C 3.580240 2.428534 3.609047 10.431992 1.547241 13 C 4.673633 3.425574 4.414782 11.831383 1.535104 14 C 3.026740 5.382885 7.028791 10.102124 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522936 4.316391 4.697878 12.930312 2.577881 17 C 5.502529 3.707318 4.733075 12.227385 2.548493 18 C 1.377410 5.985788 7.750080 6.865668 4.442680 19 C 6.853702 5.239609 5.250764 14.227881 3.868017 20 C 6.837829 4.736624 5.279754 13.581417 3.844575 21 C 6.050876 2.198907 1.324127 12.266767 3.605850 22 C 2.315013 6.473062 7.942382 7.775022 4.817369 23 C 7.398137 5.389907 5.500530 14.501212 4.333159 24 C 2.454107 6.699958 8.594419 5.395640 5.552549 25 C 6.391874 1.323749 1.353444 11.718801 4.127125 26 C 3.744474 7.867223 9.648199 4.833093 6.837160 27 C 2.830260 6.520056 8.595281 4.834193 5.618933 28 C 4.879040 8.727454 10.574333 3.510996 7.937361 29 C 4.215601 7.530115 9.619266 3.511841 6.911033 30 C 5.072751 8.581230 10.565738 2.592061 7.974759 31 C 6.467488 9.713028 11.701983 1.163303 9.292488 32 H 3.329332 4.967626 6.101907 10.939954 2.143632 33 H 2.959016 2.733401 4.160836 9.456432 2.160460 34 H 4.064235 3.303346 3.920077 11.116393 2.194225 35 H 2.798588 5.290658 7.175675 9.320277 2.832340 36 H 4.064582 5.509799 6.985930 11.067857 2.767950 37 H 3.259599 6.386873 7.987785 10.143504 3.502252 38 H 3.787309 1.919167 4.053384 9.723041 1.934201 39 H 5.276738 3.551235 4.963409 11.527751 2.709451 40 H 7.584710 6.076563 5.807838 15.066019 4.730801 41 H 7.580108 5.311259 5.864840 13.992360 4.714054 42 H 6.404381 3.228132 2.152663 12.874652 4.015815 43 H 3.358992 7.333571 8.684879 7.746748 5.836993 44 H 7.093876 2.103204 2.150176 11.876394 4.960919 45 H 4.108618 8.268859 9.891079 5.633875 7.126028 46 H 2.449195 5.792210 7.950447 5.653489 4.842543 47 H 5.845616 9.669635 11.438314 3.493412 8.914265 48 H 4.844463 7.677870 9.828124 3.495099 7.240514 11 12 13 14 15 11 C 0.000000 12 C 2.546351 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908897 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819905 4.490297 17 C 3.572880 3.639498 1.397064 3.633130 4.921607 18 C 3.675766 4.451849 5.913233 4.280111 2.220857 19 C 4.439255 4.407497 2.451855 4.839286 5.828564 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909164 2.534299 3.632310 6.128105 5.437432 22 C 3.914456 4.586222 6.197325 4.756421 2.438979 23 C 5.073499 5.090020 2.798169 5.180831 6.531314 24 C 4.941632 5.573374 7.050615 5.333492 3.584554 25 C 5.644210 3.478539 4.238764 6.574009 6.146726 26 C 6.172383 6.703782 8.343263 6.612483 4.731476 27 C 5.222218 5.834082 7.068997 5.375092 4.122396 28 C 7.364122 7.833529 9.448039 7.687366 5.979006 29 C 6.584769 7.100681 8.339053 6.647881 5.508025 30 C 7.546805 8.012336 9.451814 7.707993 6.309100 31 C 8.921243 9.334610 10.751236 9.014026 7.719610 32 H 1.094241 2.816709 2.633041 2.150308 2.107646 33 H 2.795843 1.093000 3.466723 4.147932 2.576273 34 H 2.767350 1.089858 2.829200 4.236719 3.129730 35 H 2.166750 4.187728 3.544567 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703022 4.012903 1.093130 2.718910 38 H 3.222502 2.409611 2.734851 3.784900 3.750719 39 H 3.763582 3.871650 2.130677 3.648701 4.949808 40 H 5.148917 5.092490 3.427728 5.613985 6.467839 41 H 5.631541 5.712856 3.427753 5.394950 7.032608 42 H 5.102079 2.874217 3.940808 6.407417 5.623996 43 H 4.948574 5.465051 7.199215 5.796239 3.498934 44 H 6.490848 4.461541 5.036725 7.288485 6.982484 45 H 6.359826 6.873514 8.608867 6.922723 4.862773 46 H 4.569120 5.243270 6.226865 4.610516 3.714436 47 H 8.303688 8.731672 10.430337 8.664101 6.875784 48 H 7.047565 7.537507 8.590400 6.974379 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824828 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777034 4.309814 6.823148 4.539396 4.998115 22 C 6.662066 7.301167 1.373723 8.014512 8.566754 23 C 2.368814 2.386404 8.653966 1.387172 1.386311 24 C 7.921372 7.806376 1.470258 9.272543 9.174832 25 C 4.909011 4.344956 7.247176 5.582473 5.079240 26 C 9.131678 9.162795 2.511226 10.497568 10.528367 27 C 8.125587 7.591360 2.482171 9.426580 8.962054 28 C 10.328414 10.158290 3.780536 11.686694 11.536698 29 C 9.446785 8.760191 3.762194 10.730765 10.120537 30 C 10.475703 9.983815 4.273635 11.798673 11.357601 31 C 11.821392 11.201804 5.702373 13.129907 12.565844 32 H 2.737751 3.855379 4.307986 3.968570 4.822496 33 H 4.139715 4.492840 3.626025 5.471877 5.749542 34 H 2.893114 4.123378 4.791480 4.169901 5.118117 35 H 4.555162 3.846192 4.095797 5.573909 4.995635 36 H 3.354993 3.006759 5.346972 4.136709 3.847506 37 H 4.532971 4.634491 4.297233 5.494606 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148590 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709080 4.802740 7.097831 4.399681 5.370530 43 H 7.580685 8.340834 2.220200 8.922209 9.592991 44 H 5.795694 4.895657 7.950373 6.365755 5.536670 45 H 9.252851 9.552682 2.745432 10.621694 10.892857 46 H 7.366182 6.634787 2.669534 8.621641 7.993183 47 H 11.257990 11.186917 4.656070 12.625306 12.564311 48 H 9.788230 8.844369 4.629661 11.017208 10.171124 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076285 8.854081 0.000000 24 C 7.812921 2.538933 9.809071 0.000000 25 C 2.090476 7.665111 5.632903 7.936458 0.000000 26 C 8.854135 3.027681 11.109457 1.403571 9.051358 27 C 7.977945 3.776791 9.771473 1.403093 7.746616 28 C 9.890392 4.411200 12.214857 2.425722 9.873889 29 C 9.111353 4.959019 11.006282 2.426447 8.688056 30 C 10.011981 5.219549 12.173845 2.803580 9.712926 31 C 11.236856 6.624658 13.444650 4.232337 10.787699 32 H 4.950060 4.212255 4.841756 5.688400 6.038216 33 H 3.199775 3.826413 6.132546 4.651852 3.870960 34 H 2.647395 4.612495 5.109530 6.054401 4.137541 35 H 6.407852 4.868185 5.731294 4.899206 6.525042 36 H 6.153336 5.780614 4.319316 6.397737 6.581118 37 H 7.009285 4.632296 5.934584 5.357804 7.592441 38 H 3.677855 5.671845 5.127317 5.626453 3.140401 39 H 4.690069 7.285650 3.373301 7.430873 4.281881 40 H 5.052401 8.513985 2.162603 9.986608 6.332227 41 H 5.781116 9.439604 2.145292 9.847983 5.544016 42 H 1.081150 6.945822 5.172666 8.202910 3.150063 43 H 7.615151 1.080629 9.825363 2.948839 8.472392 44 H 3.136139 8.483318 6.223771 8.498386 1.081456 45 H 9.005947 2.731112 11.351986 2.165336 9.430419 46 H 7.377214 4.041458 8.868301 2.147003 7.039564 47 H 10.741292 5.070965 13.204117 3.408789 10.785273 48 H 9.438752 5.900826 11.160657 3.409767 8.789080 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141686 8.077182 7.520987 8.393962 33 H 5.726911 4.968806 6.830297 6.206229 7.042114 34 H 7.078004 6.518625 8.298436 7.825394 8.634216 35 H 6.239157 4.685533 7.179508 5.872955 7.027559 36 H 7.693924 6.363898 8.753236 7.604920 8.719582 37 H 6.520974 5.546227 7.618161 6.798580 7.744301 38 H 6.947236 5.287125 7.803139 6.362851 7.553257 39 H 8.816957 7.036622 9.704622 8.113036 9.396322 40 H 11.152715 10.249111 12.390747 11.580724 12.592620 41 H 11.227069 9.504569 12.162626 10.585350 11.875640 42 H 9.175491 8.528866 10.292037 9.718114 10.544367 43 H 2.920388 4.323117 4.256626 5.323690 5.300931 44 H 9.611912 8.158391 10.322187 8.977922 10.035320 45 H 1.084930 3.404840 2.130391 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359746 3.254420 0.000000 34 H 9.995510 2.607707 1.779207 0.000000 35 H 8.269365 3.059453 4.260707 4.746758 0.000000 36 H 9.998975 2.497796 4.715416 4.528803 1.776171 37 H 9.053521 2.474964 4.853550 4.877972 1.774253 38 H 8.720717 4.034410 2.598002 3.460425 3.488485 39 H 10.545589 4.314899 4.529921 4.582020 3.542635 40 H 13.950595 4.493970 6.149611 4.651046 6.443962 41 H 13.021037 5.801975 6.602776 6.117935 5.556871 42 H 11.815366 4.914413 3.582835 2.547754 6.843735 43 H 6.635427 5.144818 4.667956 5.394807 5.924301 44 H 11.012776 6.969253 4.765678 5.189723 7.119829 45 H 4.581345 6.841915 5.913978 7.086184 6.709239 46 H 4.597525 5.574530 4.499353 6.023936 3.819623 47 H 2.675550 8.954859 7.709771 9.131234 8.201750 48 H 2.676029 8.049922 6.707808 8.356781 6.084877 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987561 4.819921 0.000000 39 H 3.163712 4.706428 2.416180 0.000000 40 H 4.939748 6.139083 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420308 7.186798 4.508974 5.358822 4.694173 43 H 6.815410 5.592009 6.667449 8.346791 9.353490 44 H 7.264908 8.338174 3.664634 4.667069 7.150657 45 H 8.008662 6.741338 7.464001 9.318900 11.187813 46 H 5.527939 4.924908 4.392477 6.023765 9.496653 47 H 9.741288 8.536236 8.827630 10.760003 13.291291 48 H 7.847325 7.205636 6.459328 8.091257 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243155 0.000000 43 H 10.485037 7.610280 0.000000 44 H 5.812573 4.167134 9.292788 0.000000 45 H 11.663406 9.204538 2.256690 10.073596 0.000000 46 H 8.488641 7.991856 4.794803 7.426671 4.297770 47 H 13.212220 11.095347 4.704870 11.240333 2.452713 48 H 10.531468 10.134517 6.345762 8.960541 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739710 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794845759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2436 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000659 -0.000003108 -0.000002408 2 9 0.000000389 -0.000002193 -0.000000563 3 9 -0.000000308 0.000001462 0.000000261 4 8 -0.000000335 0.000001436 0.000000594 5 7 0.000000046 -0.000000809 0.000002801 6 7 -0.000000118 -0.000000264 -0.000001656 7 7 -0.000000263 0.000000286 0.000004094 8 7 -0.000000152 -0.000000735 0.000005447 9 7 -0.000000409 0.000002232 -0.000000552 10 6 -0.000000024 0.000000073 0.000000182 11 6 0.000000114 -0.000000287 -0.000001448 12 6 0.000000118 -0.000001117 0.000001478 13 6 -0.000000200 0.000000428 0.000000089 14 6 -0.000000097 0.000001029 -0.000002729 15 6 0.000000053 -0.000001127 -0.000001440 16 6 0.000000098 -0.000000699 -0.000000186 17 6 -0.000000242 0.000001945 0.000000728 18 6 0.000000264 -0.000001322 -0.000001468 19 6 0.000000270 -0.000000383 0.000000023 20 6 -0.000000465 0.000002353 0.000000560 21 6 0.000000514 -0.000002152 0.000004084 22 6 0.000000518 -0.000002783 -0.000001745 23 6 -0.000000211 0.000001190 0.000000153 24 6 0.000000191 -0.000000477 -0.000001443 25 6 -0.000000009 0.000000230 0.000004874 26 6 0.000000518 -0.000001401 -0.000001554 27 6 -0.000000126 0.000001192 -0.000001164 28 6 0.000000227 -0.000000678 -0.000001545 29 6 -0.000000189 0.000001836 -0.000000666 30 6 -0.000000250 0.000000887 -0.000000928 31 6 -0.000000311 0.000001591 -0.000000736 32 1 0.000000296 -0.000001249 -0.000002046 33 1 0.000000153 -0.000001440 0.000001423 34 1 0.000000444 -0.000002380 0.000000941 35 1 -0.000000284 0.000002007 -0.000002415 36 1 -0.000000176 0.000001562 -0.000002710 37 1 -0.000000037 0.000000711 -0.000003975 38 1 -0.000000289 0.000001489 0.000001766 39 1 -0.000000538 0.000002891 0.000000791 40 1 0.000000199 -0.000001328 -0.000000401 41 1 -0.000000663 0.000003552 0.000000810 42 1 0.000000414 -0.000002825 0.000003562 43 1 0.000000743 -0.000003737 -0.000002152 44 1 -0.000000382 0.000001296 0.000006028 45 1 0.000000483 -0.000002638 -0.000002064 46 1 -0.000000334 0.000001794 -0.000000706 47 1 0.000000254 -0.000001396 -0.000001684 48 1 -0.000000552 0.000003059 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006028 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000067 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 45 DE= -1.36D-12 DEPred=-7.88D-12 R= 1.73D-01 Trust test= 1.73D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00239 0.00302 0.00343 0.00513 Eigenvalues --- 0.00604 0.00978 0.01311 0.01435 0.01487 Eigenvalues --- 0.01797 0.01872 0.01953 0.02051 0.02064 Eigenvalues --- 0.02124 0.02131 0.02157 0.02162 0.02173 Eigenvalues --- 0.02174 0.02188 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02459 Eigenvalues --- 0.02505 0.02613 0.02912 0.03885 0.04777 Eigenvalues --- 0.04826 0.04912 0.05498 0.05594 0.05686 Eigenvalues --- 0.05791 0.05891 0.06224 0.06699 0.06902 Eigenvalues --- 0.07383 0.08130 0.08640 0.09326 0.12423 Eigenvalues --- 0.14597 0.14979 0.15658 0.15972 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16015 Eigenvalues --- 0.16021 0.16088 0.16112 0.16923 0.17199 Eigenvalues --- 0.17997 0.18720 0.20029 0.21906 0.22000 Eigenvalues --- 0.22623 0.22733 0.23374 0.23728 0.24127 Eigenvalues --- 0.24191 0.24563 0.24770 0.24939 0.25010 Eigenvalues --- 0.25068 0.25515 0.25873 0.26516 0.26718 Eigenvalues --- 0.27254 0.28363 0.29208 0.29641 0.30942 Eigenvalues --- 0.32057 0.32788 0.33536 0.34444 0.34510 Eigenvalues --- 0.34510 0.34544 0.34810 0.35005 0.35360 Eigenvalues --- 0.35397 0.35415 0.35444 0.35490 0.35536 Eigenvalues --- 0.35563 0.35616 0.35752 0.35997 0.36078 Eigenvalues --- 0.36325 0.41264 0.41783 0.42257 0.42381 Eigenvalues --- 0.42935 0.43918 0.44937 0.45393 0.46245 Eigenvalues --- 0.46585 0.46819 0.47364 0.47530 0.47733 Eigenvalues --- 0.48117 0.48700 0.48815 0.49952 0.51934 Eigenvalues --- 0.53081 0.54231 0.55680 0.56515 0.61120 Eigenvalues --- 0.63929 0.66929 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.32483458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08816 0.91184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94725 0.00000 0.00000 -0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 -0.00000 2.02895 A30 1.92546 0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.746032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716871 2.570082 2 9 0 -3.569144 -1.124048 1.740373 3 9 0 -7.011472 -1.113610 -1.428651 4 8 0 -0.871649 0.275441 -1.264315 5 7 0 -2.122070 2.042588 0.714928 6 7 0 1.547887 -1.021099 0.236553 7 7 0 -1.813702 2.737687 -0.402156 8 7 0 -3.474251 3.765178 0.724594 9 7 0 8.648131 0.957591 -1.666384 10 6 0 -1.559276 -0.214785 -0.140717 11 6 0 -0.888224 -1.566556 0.262684 12 6 0 -1.431731 0.804095 1.016681 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806522 -2.523760 -0.929611 15 6 0 0.476515 -1.386713 0.873053 16 6 0 -3.968857 -0.899541 0.467971 17 6 0 -3.518352 -0.256802 -1.770157 18 6 0 2.650207 -0.972063 1.061020 19 6 0 -5.304775 -1.125916 0.179650 20 6 0 -4.850675 -0.470461 -2.111018 21 6 0 -3.113234 2.666946 1.370245 22 6 0 2.403008 -1.318231 2.367226 23 6 0 -5.723121 -0.901921 -1.123831 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654862 3.758621 -0.352610 26 6 0 5.122849 -0.581241 1.259905 27 6 0 4.015309 -0.150127 -0.842159 28 6 0 6.332350 -0.190449 0.709801 29 6 0 5.219922 0.242396 -1.403886 30 6 0 6.388328 0.225267 -0.629190 31 6 0 7.633876 0.628825 -1.201116 32 1 0 -1.530539 -2.010853 1.029100 33 1 0 -0.372760 1.027415 1.169513 34 1 0 -1.852054 0.410579 1.942027 35 1 0 -0.151250 -2.114461 -1.699834 36 1 0 -1.797561 -2.688148 -1.360242 37 1 0 -0.407128 -3.488991 -0.607513 38 1 0 -1.065083 1.231410 -1.326223 39 1 0 -2.813439 0.072268 -2.525209 40 1 0 -5.990430 -1.464581 0.947114 41 1 0 -5.210732 -0.308477 -3.120717 42 1 0 -3.527657 2.296575 2.297588 43 1 0 3.086169 -1.357578 3.203589 44 1 0 -2.668034 4.520422 -1.120095 45 1 0 5.101847 -0.905907 2.294904 46 1 0 3.106825 -0.138623 -1.433633 47 1 0 7.236281 -0.207012 1.309235 48 1 0 5.262420 0.563508 -2.439284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081765 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334424 8.720326 3.128543 4.804541 7 N 5.937190 4.752368 6.550037 2.773704 1.351343 8 N 7.162654 4.994532 6.399294 4.786184 2.189932 9 N 9.353059 12.853056 15.797771 9.552655 11.083551 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678124 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089021 6.382709 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024673 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978303 4.400786 5.655310 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836207 6.109229 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143079 5.873800 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138139 5.197244 6.608154 25 C 7.079317 5.390450 6.623938 4.017909 2.090042 26 C 4.703976 8.722169 12.439996 6.560457 7.724658 27 C 4.975927 8.071055 11.084321 4.923585 6.700742 28 C 6.078851 9.998664 13.545582 7.484103 8.744352 29 C 6.293703 9.434046 12.306355 6.093260 7.850791 30 C 6.767360 10.324085 13.490232 7.287879 8.805464 31 C 8.192128 11.714631 14.750392 8.513098 10.042332 32 H 2.768076 2.334147 6.073401 3.304698 4.108406 33 H 3.279246 3.895068 7.443584 2.595742 2.072996 34 H 3.419293 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949540 6.938148 2.533828 5.195793 36 H 4.783438 3.898555 5.446899 3.106345 5.176051 37 H 3.817936 4.593895 7.066404 3.849431 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457061 42 H 5.872051 3.465959 6.136056 4.881241 2.131899 43 H 2.446991 6.818264 11.112134 6.188153 6.699277 44 H 8.012783 6.391739 7.120603 4.611688 3.131301 45 H 4.435236 8.691443 12.674404 7.053105 7.960838 46 H 4.906616 7.457476 10.165164 4.003545 6.059318 47 H 6.777928 10.852836 14.536726 8.520238 9.643269 48 H 7.117243 9.915337 12.429100 6.252227 8.165013 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687234 12.670891 0.000000 10 C 3.232173 2.974924 4.500667 10.387170 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431971 1.547241 13 C 4.673630 3.425575 4.414786 11.831377 1.535104 14 C 3.026743 5.382885 7.028793 10.102134 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697882 12.930305 2.577881 17 C 5.502528 3.707320 4.733081 12.227380 2.548493 18 C 1.377410 5.985784 7.750073 6.865667 4.442679 19 C 6.853700 5.239610 5.250770 14.227875 3.868017 20 C 6.837828 4.736626 5.279761 13.581414 3.844575 21 C 6.050866 2.198907 1.324127 12.266732 3.605851 22 C 2.315013 6.473066 7.942384 7.775021 4.817371 23 C 7.398135 5.389909 5.500537 14.501208 4.333159 24 C 2.454107 6.699947 8.594404 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718764 4.127126 26 C 3.744473 7.867240 9.648215 4.833093 6.837165 27 C 2.830262 6.520003 8.595222 4.834193 5.618915 28 C 4.879040 8.727462 10.574338 3.510996 7.937363 29 C 4.215602 7.530061 9.619204 3.511841 6.911016 30 C 5.072752 8.581206 10.565708 2.592061 7.974752 31 C 6.467488 9.713000 11.701947 1.163303 9.292480 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959005 2.733402 4.160835 9.456408 2.160460 34 H 4.064227 3.303346 3.920077 11.116373 2.194224 35 H 2.798589 5.290657 7.175677 9.320285 2.832340 36 H 4.064583 5.509798 6.985933 11.067865 2.767950 37 H 3.259605 6.386873 7.987786 10.143521 3.502252 38 H 3.787305 1.919167 4.053384 9.723025 1.934201 39 H 5.276736 3.551238 4.963414 11.527747 2.709451 40 H 7.584708 6.076564 5.807844 15.066013 4.730802 41 H 7.580107 5.311262 5.864849 13.992359 4.714054 42 H 6.404371 3.228132 2.152663 12.874617 4.015817 43 H 3.358992 7.333575 8.684881 7.746745 5.836995 44 H 7.093867 2.103204 2.150176 11.876354 4.960919 45 H 4.108614 8.268902 9.891126 5.633876 7.126042 46 H 2.449199 5.792123 7.950357 5.653489 4.842513 47 H 5.845615 9.669659 11.438340 3.493412 8.914273 48 H 4.844465 7.677790 9.828034 3.495098 7.240490 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451845 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586225 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573364 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703792 8.343267 6.612473 4.731475 27 C 5.222220 5.834044 7.068985 5.375113 4.122397 28 C 7.364120 7.833533 9.448041 7.687360 5.979005 29 C 6.584771 7.100644 8.339041 6.647901 5.508027 30 C 7.546805 8.012319 9.451809 7.708000 6.309100 31 C 8.921244 9.334590 10.751230 9.014035 7.719610 32 H 1.094241 2.816709 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940813 6.407420 5.623994 43 H 4.948574 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359821 6.873544 8.608877 6.922700 4.862770 46 H 4.569124 5.243209 6.226844 4.610553 3.714439 47 H 8.303686 8.731687 10.430343 8.664089 6.875782 48 H 7.047569 7.537456 8.590382 6.974410 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309820 6.823142 4.539402 4.998121 22 C 6.662067 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806374 1.470258 9.272541 9.174831 25 C 4.909013 4.344960 7.247171 5.582476 5.079245 26 C 9.131681 9.162799 2.511226 10.497570 10.528370 27 C 8.125575 7.591350 2.482171 9.426570 8.962047 28 C 10.328415 10.158293 3.780536 11.686695 11.536701 29 C 9.446774 8.760182 3.762194 10.730756 10.120530 30 C 10.475697 9.983812 4.273635 11.798669 11.357598 31 C 11.821386 11.201800 5.702373 13.129902 12.565841 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749543 34 H 2.893114 4.123379 4.791475 4.169900 5.118118 35 H 4.555166 3.846195 4.095796 5.573913 4.995639 36 H 3.354997 3.006758 5.346972 4.136712 3.847506 37 H 4.532972 4.634490 4.297235 5.494606 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709086 4.802746 7.097824 4.399688 5.370537 43 H 7.580685 8.340836 2.220199 8.922209 9.592992 44 H 5.795696 4.895661 7.950368 6.365758 5.536675 45 H 9.252859 9.552690 2.745430 10.621699 10.892863 46 H 7.366164 6.634770 2.669534 8.621627 7.993170 47 H 11.257995 11.186924 4.656070 12.625310 12.564316 48 H 9.788213 8.844354 4.629661 11.017195 10.171113 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076291 8.854081 0.000000 24 C 7.812906 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632908 7.936445 0.000000 26 C 8.854149 3.027681 11.109460 1.403571 9.051375 27 C 7.977892 3.776790 9.771466 1.403093 7.746557 28 C 9.890397 4.411200 12.214859 2.425722 9.873897 29 C 9.111297 4.959017 11.006275 2.426447 8.687995 30 C 10.011954 5.219547 12.173841 2.803580 9.712897 31 C 11.236824 6.624657 13.444647 4.232337 10.787665 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826416 6.132547 4.651840 3.870960 34 H 2.647395 4.612497 5.109530 6.054392 4.137541 35 H 6.407853 4.868181 5.731298 4.899208 6.525042 36 H 6.153340 5.780612 4.319319 6.397739 6.581119 37 H 7.009286 4.632293 5.934585 5.357811 7.592442 38 H 3.677856 5.671851 5.127317 5.626449 3.140401 39 H 4.690074 7.285652 3.373301 7.430872 4.281885 40 H 5.052406 8.513984 2.162603 9.986606 6.332230 41 H 5.781123 9.439606 2.145292 9.847983 5.544022 42 H 1.081150 6.945823 5.172673 8.202895 3.150063 43 H 7.615152 1.080629 9.825363 2.948839 8.472395 44 H 3.136139 8.483322 6.223776 8.498373 1.081456 45 H 9.005989 2.731113 11.351991 2.165336 9.430466 46 H 7.377132 4.041456 8.868289 2.147004 7.039471 47 H 10.741314 5.070965 13.204121 3.408789 10.785300 48 H 9.438673 5.900824 11.160646 3.409767 8.788988 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077181 7.520990 8.393963 33 H 5.726924 4.968760 6.830302 6.206185 7.042094 34 H 7.078013 6.518591 8.298439 7.825361 8.634199 35 H 6.239145 4.685555 7.179500 5.872976 7.027566 36 H 7.693914 6.363916 8.753230 7.604938 8.719588 37 H 6.520959 5.546262 7.618153 6.798614 7.744314 38 H 6.947249 5.287093 7.803146 6.362820 7.553246 39 H 8.816962 7.036612 9.704625 8.113026 9.396319 40 H 11.152717 10.249102 12.390748 11.580715 12.592615 41 H 11.227072 9.504564 12.162629 10.585345 11.875638 42 H 9.175503 8.528816 10.292040 9.718061 10.544340 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611931 8.158330 10.322196 8.977856 10.035290 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359723 3.254420 0.000000 34 H 9.995491 2.607708 1.779207 0.000000 35 H 8.269372 3.059453 4.260705 4.746758 0.000000 36 H 9.998982 2.497796 4.715415 4.528804 1.776171 37 H 9.053536 2.474964 4.853548 4.877972 1.774253 38 H 8.720703 4.034410 2.598004 3.460425 3.488485 39 H 10.545585 4.314897 4.529922 4.582021 3.542637 40 H 13.950589 4.493969 6.149612 4.651046 6.443966 41 H 13.021035 5.801973 6.602777 6.117936 5.556874 42 H 11.815335 4.914416 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667959 5.394809 5.924297 44 H 11.012740 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841909 5.914014 7.086212 6.709215 46 H 4.597525 5.574536 4.499280 6.023884 3.819666 47 H 2.675550 8.954857 7.709788 9.131248 8.201735 48 H 2.676028 8.049927 6.707748 8.356735 6.084910 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939752 6.139084 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420313 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592007 6.667454 8.346793 9.353490 44 H 7.264908 8.338174 3.664634 4.667073 7.150659 45 H 8.008641 6.741302 7.464029 9.318909 11.187818 46 H 5.527972 4.924968 4.392419 6.023747 9.496639 47 H 9.741276 8.536218 8.827647 10.760010 13.291294 48 H 7.847353 7.205686 6.459280 8.091242 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485038 7.610280 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663412 9.204577 2.256695 10.073645 0.000000 46 H 8.488631 7.991780 4.794799 7.426574 4.297770 47 H 13.212226 11.095366 4.704871 11.240362 2.452714 48 H 10.531459 10.134443 6.345758 8.960443 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797382931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2799 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000586 -0.000003056 -0.000002108 2 9 0.000000401 -0.000002204 -0.000000482 3 9 -0.000000269 0.000001474 0.000000260 4 8 -0.000000313 0.000001436 0.000000624 5 7 0.000000037 -0.000000904 0.000003071 6 7 0.000000129 -0.000000262 -0.000001455 7 7 -0.000000119 0.000000369 0.000003688 8 7 0.000000053 -0.000001055 0.000005401 9 7 -0.000000349 0.000002222 -0.000000583 10 6 -0.000000029 0.000000051 0.000000191 11 6 0.000000044 -0.000000324 -0.000001600 12 6 0.000000197 -0.000001302 0.000001378 13 6 -0.000000096 0.000000470 0.000000144 14 6 -0.000000115 0.000001069 -0.000002738 15 6 0.000000225 -0.000001105 -0.000001626 16 6 0.000000134 -0.000000699 -0.000000150 17 6 -0.000000309 0.000001982 0.000000611 18 6 0.000000222 -0.000001183 -0.000001652 19 6 0.000000091 -0.000000396 -0.000000099 20 6 -0.000000432 0.000002360 0.000000562 21 6 0.000000196 -0.000001753 0.000003978 22 6 0.000000561 -0.000002822 -0.000001956 23 6 -0.000000231 0.000001154 0.000000232 24 6 0.000000164 -0.000000495 -0.000001394 25 6 -0.000000183 0.000000357 0.000005141 26 6 0.000000246 -0.000001380 -0.000001691 27 6 -0.000000172 0.000001078 -0.000000887 28 6 0.000000160 -0.000000692 -0.000001428 29 6 -0.000000299 0.000001794 -0.000000730 30 6 -0.000000108 0.000000923 -0.000000987 31 6 -0.000000348 0.000001605 -0.000000726 32 1 0.000000283 -0.000001300 -0.000001980 33 1 0.000000209 -0.000001413 0.000001418 34 1 0.000000408 -0.000002396 0.000000985 35 1 -0.000000298 0.000001999 -0.000002384 36 1 -0.000000197 0.000001552 -0.000002717 37 1 -0.000000024 0.000000695 -0.000003973 38 1 -0.000000290 0.000001550 0.000001790 39 1 -0.000000541 0.000002902 0.000000786 40 1 0.000000238 -0.000001331 -0.000000386 41 1 -0.000000654 0.000003555 0.000000827 42 1 0.000000444 -0.000002859 0.000003545 43 1 0.000000713 -0.000003757 -0.000002164 44 1 -0.000000359 0.000001248 0.000006046 45 1 0.000000520 -0.000002604 -0.000002060 46 1 -0.000000286 0.000001775 -0.000000718 47 1 0.000000286 -0.000001368 -0.000001672 48 1 -0.000000522 0.000003036 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006046 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 0.000000060 RMS 0.000000017 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 46 DE= 9.55D-12 DEPred=-2.75D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00200 0.00242 0.00350 0.00512 Eigenvalues --- 0.00594 0.00978 0.01310 0.01429 0.01491 Eigenvalues --- 0.01796 0.01881 0.01948 0.02051 0.02063 Eigenvalues --- 0.02124 0.02132 0.02158 0.02160 0.02173 Eigenvalues --- 0.02175 0.02188 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02463 Eigenvalues --- 0.02506 0.02616 0.02912 0.03882 0.04826 Eigenvalues --- 0.04850 0.04932 0.05499 0.05600 0.05687 Eigenvalues --- 0.05798 0.05899 0.06218 0.06710 0.06901 Eigenvalues --- 0.07393 0.08150 0.08657 0.09338 0.12424 Eigenvalues --- 0.14676 0.15159 0.15721 0.15973 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16016 Eigenvalues --- 0.16023 0.16089 0.16115 0.16880 0.17265 Eigenvalues --- 0.18038 0.18731 0.19982 0.21970 0.22146 Eigenvalues --- 0.22706 0.22810 0.23369 0.23766 0.24117 Eigenvalues --- 0.24251 0.24553 0.24783 0.24952 0.25015 Eigenvalues --- 0.25073 0.25519 0.25878 0.26598 0.26754 Eigenvalues --- 0.27262 0.28380 0.29165 0.29658 0.31033 Eigenvalues --- 0.32189 0.32871 0.33448 0.34444 0.34508 Eigenvalues --- 0.34514 0.34545 0.34800 0.34993 0.35353 Eigenvalues --- 0.35397 0.35418 0.35452 0.35499 0.35541 Eigenvalues --- 0.35570 0.35622 0.35713 0.35984 0.36076 Eigenvalues --- 0.36296 0.41307 0.41759 0.42352 0.42511 Eigenvalues --- 0.42934 0.44281 0.44918 0.45418 0.46223 Eigenvalues --- 0.46610 0.47164 0.47359 0.47507 0.47696 Eigenvalues --- 0.48118 0.48703 0.49209 0.49905 0.52043 Eigenvalues --- 0.53095 0.54391 0.55703 0.56530 0.61077 Eigenvalues --- 0.63986 0.66898 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.08230353D-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: 0.73922 0.26078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 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0.00000 -0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000010 0.000004 NO Predicted change in Energy=-1.770231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716887 2.570076 2 9 0 -3.569142 -1.124045 1.740375 3 9 0 -7.011477 -1.113602 -1.428640 4 8 0 -0.871651 0.275435 -1.264321 5 7 0 -2.122062 2.042587 0.714925 6 7 0 1.547885 -1.021102 0.236551 7 7 0 -1.813697 2.737682 -0.402162 8 7 0 -3.474235 3.765183 0.724596 9 7 0 8.648126 0.957610 -1.666374 10 6 0 -1.559276 -0.214789 -0.140721 11 6 0 -0.888226 -1.566561 0.262679 12 6 0 -1.431725 0.804092 1.016677 13 6 0 -3.037259 -0.461101 -0.474549 14 6 0 -0.806525 -2.523764 -0.929617 15 6 0 0.476514 -1.386721 0.873049 16 6 0 -3.968857 -0.899538 0.467973 17 6 0 -3.518355 -0.256803 -1.770156 18 6 0 2.650205 -0.972069 1.061018 19 6 0 -5.304776 -1.125910 0.179656 20 6 0 -4.850680 -0.470460 -2.111013 21 6 0 -3.113219 2.666950 1.370246 22 6 0 2.403006 -1.318245 2.367223 23 6 0 -5.723125 -0.901916 -1.123824 24 6 0 3.945437 -0.566071 0.496041 25 6 0 -2.654852 3.758621 -0.352613 26 6 0 5.122844 -0.581228 1.259911 27 6 0 4.015309 -0.150135 -0.842161 28 6 0 6.332344 -0.190431 0.709808 29 6 0 5.219922 0.242392 -1.403885 30 6 0 6.388324 0.225276 -0.629185 31 6 0 7.633872 0.628839 -1.201108 32 1 0 -1.530542 -2.010858 1.029095 33 1 0 -0.372753 1.027410 1.169506 34 1 0 -1.852047 0.410577 1.942023 35 1 0 -0.151251 -2.114465 -1.699839 36 1 0 -1.797565 -2.688150 -1.360249 37 1 0 -0.407133 -3.488996 -0.607519 38 1 0 -1.065083 1.231404 -1.326230 39 1 0 -2.813443 0.072263 -2.525210 40 1 0 -5.990430 -1.464573 0.947122 41 1 0 -5.210739 -0.308476 -3.120713 42 1 0 -3.527638 2.296582 2.297592 43 1 0 3.086167 -1.357596 3.203585 44 1 0 -2.668025 4.520421 -1.120099 45 1 0 5.101840 -0.905886 2.294912 46 1 0 3.106827 -0.138641 -1.433638 47 1 0 7.236273 -0.206984 1.309246 48 1 0 5.262422 0.563498 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081770 3.629483 6.201837 2.933218 0.000000 6 N 2.562413 5.334421 8.720327 3.128543 4.804534 7 N 5.937197 4.752366 6.550035 2.773704 1.351343 8 N 7.162658 4.994534 6.399301 4.786186 2.189932 9 N 9.353059 12.853049 15.797772 9.552653 11.083534 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258187 9.978303 4.400788 5.655304 19 C 6.536402 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965118 3.836209 6.109235 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143083 5.873799 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637316 11.138140 5.197244 6.608143 25 C 7.079322 5.390450 6.623939 4.017910 2.090042 26 C 4.703976 8.722162 12.439995 6.560456 7.724641 27 C 4.975927 8.071052 11.084324 4.923587 6.700736 28 C 6.078851 9.998656 13.545581 7.484101 8.744334 29 C 6.293703 9.434043 12.306358 6.093261 7.850782 30 C 6.767360 10.324079 13.490234 7.287878 8.805449 31 C 8.192128 11.714625 14.750394 8.513096 10.042316 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279253 3.895067 7.443584 2.595742 2.072995 34 H 3.419295 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949543 6.938153 2.533826 5.195792 36 H 4.783436 3.898561 5.446904 3.106340 5.176052 37 H 3.817932 4.593898 7.066406 3.849430 5.940391 38 H 5.212333 4.606790 6.392897 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755504 5.457062 42 H 5.872052 3.465964 6.136065 4.881243 2.131899 43 H 2.446991 6.818260 11.112131 6.188158 6.699278 44 H 8.012789 6.391738 7.120603 4.611688 3.131302 45 H 4.435237 8.691435 12.674401 7.053103 7.960818 46 H 4.906616 7.457475 10.165168 4.003550 6.059320 47 H 6.777928 10.852827 14.536724 8.520235 9.643247 48 H 7.117244 9.915335 12.429105 6.252229 8.165007 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687219 12.670866 0.000000 10 C 3.232171 2.974923 4.500669 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580225 2.428534 3.609047 10.431958 1.547242 13 C 4.673630 3.425574 4.414790 11.831374 1.535104 14 C 3.026745 5.382883 7.028795 10.102139 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697886 12.930302 2.577881 17 C 5.502528 3.707319 4.733086 12.227381 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853699 5.239608 5.250774 14.227873 3.868017 20 C 6.837829 4.736624 5.279768 13.581416 3.844575 21 C 6.050858 2.198907 1.324127 12.266709 3.605853 22 C 2.315013 6.473069 7.942381 7.775021 4.817372 23 C 7.398135 5.389907 5.500543 14.501209 4.333159 24 C 2.454108 6.699939 8.594390 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718744 4.127126 26 C 3.744474 7.867226 9.648192 4.833092 6.837161 27 C 2.830262 6.520000 8.595215 4.834193 5.618914 28 C 4.879040 8.727446 10.574313 3.510996 7.937359 29 C 4.215602 7.530055 9.619192 3.511841 6.911015 30 C 5.072752 8.581194 10.565687 2.592061 7.974748 31 C 6.467488 9.712986 11.701924 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958996 2.733403 4.160834 9.456392 2.160460 34 H 4.064220 3.303346 3.920077 11.116358 2.194224 35 H 2.798591 5.290655 7.175679 9.320290 2.832340 36 H 4.064585 5.509795 6.985936 11.067870 2.767949 37 H 3.259609 6.386871 7.987788 10.143530 3.502252 38 H 3.787304 1.919166 4.053386 9.723019 1.934201 39 H 5.276738 3.551237 4.963420 11.527750 2.709451 40 H 7.584706 6.076562 5.807848 15.066010 4.730802 41 H 7.580109 5.311260 5.864856 13.992363 4.714054 42 H 6.404363 3.228132 2.152663 12.874592 4.015819 43 H 3.358992 7.333579 8.684879 7.746746 5.836997 44 H 7.093862 2.103204 2.150176 11.876335 4.960919 45 H 4.108615 8.268885 9.891099 5.633875 7.126036 46 H 2.449198 5.792127 7.950358 5.653489 4.842515 47 H 5.845615 9.669640 11.438309 3.493412 8.914267 48 H 4.844465 7.677787 9.828026 3.495098 7.240490 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407498 2.451854 4.839292 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573355 7.050611 5.333498 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703779 8.343264 6.612480 4.731476 27 C 5.222220 5.834039 7.068985 5.375113 4.122397 28 C 7.364121 7.833519 9.448038 7.687367 5.979005 29 C 6.584771 7.100636 8.339041 6.647903 5.508027 30 C 7.546806 8.012307 9.451807 7.708005 6.309100 31 C 8.921244 9.334577 10.751227 9.014040 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767350 1.089858 2.829200 4.236720 3.129726 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409613 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940819 6.407424 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873528 8.608873 6.922709 4.862771 46 H 4.569123 5.243209 6.226847 4.610550 3.714438 47 H 8.303688 8.731670 10.430338 8.664097 6.875783 48 H 7.047568 7.537450 8.590384 6.974410 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823133 4.539407 4.998127 22 C 6.662064 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806375 1.470258 9.272539 9.174832 25 C 4.909014 4.344962 7.247165 5.582477 5.079247 26 C 9.131676 9.162798 2.511226 10.497566 10.528370 27 C 8.125574 7.591353 2.482171 9.426571 8.962051 28 C 10.328410 10.158292 3.780536 11.686691 11.536701 29 C 9.446773 8.760185 3.762194 10.730756 10.120534 30 C 10.475694 9.983813 4.273635 11.798667 11.357600 31 C 11.821383 11.201801 5.702373 13.129900 12.565843 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626012 5.471877 5.749543 34 H 2.893114 4.123379 4.791467 4.169900 5.118118 35 H 4.555170 3.846198 4.095797 5.573918 4.995643 36 H 3.355002 3.006757 5.346973 4.136718 3.847507 37 H 4.532974 4.634490 4.297238 5.494609 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224093 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709092 4.802753 7.097813 4.399696 5.370546 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895662 7.950364 6.365758 5.536676 45 H 9.252853 9.552688 2.745431 10.621694 10.892862 46 H 7.366165 6.634775 2.669534 8.621629 7.993175 47 H 11.257989 11.186922 4.656070 12.625305 12.564315 48 H 9.788214 8.844358 4.629661 11.017197 10.171118 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076297 8.854080 0.000000 24 C 7.812893 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632909 7.936435 0.000000 26 C 8.854127 3.027681 11.109458 1.403571 9.051357 27 C 7.977884 3.776790 9.771468 1.403093 7.746553 28 C 9.890372 4.411200 12.214857 2.425722 9.873877 29 C 9.111285 4.959018 11.006277 2.426447 8.687986 30 C 10.011934 5.219548 12.173842 2.803580 9.712881 31 C 11.236802 6.624657 13.444647 4.232337 10.787646 32 H 4.950064 4.212256 4.841751 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651828 3.870960 34 H 2.647395 4.612493 5.109530 6.054381 4.137541 35 H 6.407855 4.868181 5.731303 4.899211 6.525042 36 H 6.153344 5.780612 4.319322 6.397742 6.581118 37 H 7.009289 4.632292 5.934586 5.357817 7.592441 38 H 3.677858 5.671855 5.127316 5.626447 3.140401 39 H 4.690079 7.285654 3.373301 7.430874 4.281887 40 H 5.052411 8.513980 2.162603 9.986603 6.332230 41 H 5.781129 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945816 5.172682 8.202880 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472397 44 H 3.136140 8.483324 6.223776 8.498364 1.081456 45 H 9.005963 2.731113 11.351988 2.165336 9.430445 46 H 7.377132 4.041456 8.868293 2.147004 7.039475 47 H 10.741285 5.070965 13.204118 3.408789 10.785275 48 H 9.438665 5.900824 11.160650 3.409767 8.788984 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520990 8.393964 33 H 5.726908 4.968753 6.830284 6.206175 7.042079 34 H 7.077998 6.518585 8.298423 7.825352 8.634186 35 H 6.239151 4.685555 7.179506 5.872977 7.027570 36 H 7.693920 6.363916 8.753236 7.604939 8.719592 37 H 6.520970 5.546264 7.618165 6.798618 7.744323 38 H 6.947244 5.287094 7.803140 6.362819 7.553241 39 H 8.816963 7.036616 9.704626 8.113030 9.396321 40 H 11.152712 10.249102 12.390743 11.580714 12.592613 41 H 11.227073 9.504569 12.162631 10.585350 11.875642 42 H 9.175479 8.528806 10.292014 9.718047 10.544319 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611915 8.158327 10.322177 8.977849 10.035275 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359708 3.254422 0.000000 34 H 9.995478 2.607710 1.779207 0.000000 35 H 8.269377 3.059453 4.260701 4.746757 0.000000 36 H 9.998987 2.497797 4.715414 4.528805 1.776171 37 H 9.053545 2.474963 4.853547 4.877972 1.774253 38 H 8.720697 4.034410 2.598005 3.460426 3.488483 39 H 10.545587 4.314895 4.529922 4.582021 3.542638 40 H 13.950586 4.493968 6.149611 4.651046 6.443971 41 H 13.021039 5.801970 6.602777 6.117936 5.556878 42 H 11.815311 4.914420 3.582831 2.547754 6.843740 43 H 6.635425 5.144819 4.667961 5.394806 5.924296 44 H 11.012722 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.913996 7.086195 6.709223 46 H 4.597525 5.574535 4.499279 6.023883 3.819662 47 H 2.675549 8.954859 7.709769 9.131229 8.201743 48 H 2.676028 8.049927 6.707740 8.356729 6.084909 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416179 0.000000 40 H 4.939759 6.139088 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420320 7.186803 4.508977 5.358833 4.694188 43 H 6.815408 5.592005 6.667460 8.346795 9.353485 44 H 7.264906 8.338173 3.664634 4.667075 7.150659 45 H 8.008649 6.741317 7.464022 9.318909 11.187811 46 H 5.527968 4.924964 4.392425 6.023754 9.496641 47 H 9.741284 8.536232 8.827639 10.760011 13.291288 48 H 7.847352 7.205687 6.459281 8.091247 11.925078 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812580 4.167134 9.292796 0.000000 45 H 11.663412 9.204548 2.256694 10.073625 0.000000 46 H 8.488637 7.991778 4.794801 7.426579 4.297770 47 H 13.212227 11.095335 4.704870 11.240338 2.452714 48 H 10.531466 10.134433 6.345760 8.960439 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798743770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3246 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2891 1266. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000592 -0.000003080 -0.000002039 2 9 0.000000409 -0.000002212 -0.000000463 3 9 -0.000000246 0.000001485 0.000000258 4 8 -0.000000260 0.000001471 0.000000631 5 7 0.000000098 -0.000000980 0.000003009 6 7 0.000000130 -0.000000260 -0.000001422 7 7 -0.000000121 0.000000437 0.000003718 8 7 0.000000073 -0.000001033 0.000005317 9 7 -0.000000398 0.000002204 -0.000000565 10 6 -0.000000003 0.000000124 0.000000140 11 6 0.000000120 -0.000000396 -0.000001596 12 6 0.000000212 -0.000001311 0.000001332 13 6 -0.000000054 0.000000456 0.000000244 14 6 -0.000000129 0.000001060 -0.000002740 15 6 0.000000255 -0.000001015 -0.000001666 16 6 0.000000105 -0.000000701 -0.000000118 17 6 -0.000000404 0.000002001 0.000000481 18 6 0.000000254 -0.000001218 -0.000001636 19 6 0.000000040 -0.000000392 -0.000000151 20 6 -0.000000432 0.000002352 0.000000576 21 6 0.000000155 -0.000001658 0.000003910 22 6 0.000000532 -0.000002760 -0.000002022 23 6 -0.000000206 0.000001137 0.000000249 24 6 0.000000111 -0.000000511 -0.000001398 25 6 -0.000000233 0.000000334 0.000005212 26 6 0.000000218 -0.000001391 -0.000001688 27 6 -0.000000196 0.000001077 -0.000000852 28 6 0.000000148 -0.000000716 -0.000001387 29 6 -0.000000379 0.000001809 -0.000000748 30 6 -0.000000177 0.000000890 -0.000000948 31 6 -0.000000120 0.000001682 -0.000000823 32 1 0.000000268 -0.000001310 -0.000001955 33 1 0.000000244 -0.000001441 0.000001412 34 1 0.000000388 -0.000002410 0.000001003 35 1 -0.000000297 0.000002000 -0.000002382 36 1 -0.000000214 0.000001542 -0.000002731 37 1 -0.000000023 0.000000684 -0.000003975 38 1 -0.000000324 0.000001524 0.000001828 39 1 -0.000000533 0.000002917 0.000000786 40 1 0.000000253 -0.000001330 -0.000000379 41 1 -0.000000641 0.000003551 0.000000848 42 1 0.000000421 -0.000002884 0.000003598 43 1 0.000000706 -0.000003767 -0.000002171 44 1 -0.000000361 0.000001218 0.000006086 45 1 0.000000519 -0.000002625 -0.000002060 46 1 -0.000000290 0.000001785 -0.000000715 47 1 0.000000305 -0.000001387 -0.000001671 48 1 -0.000000516 0.000003049 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000022 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 47 DE= 5.68D-11 DEPred=-1.77D-12 R=-3.21D+01 Trust test=-3.21D+01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00223 0.00249 0.00346 0.00507 Eigenvalues --- 0.00595 0.00978 0.01310 0.01435 0.01486 Eigenvalues --- 0.01797 0.01888 0.01947 0.02051 0.02063 Eigenvalues --- 0.02124 0.02132 0.02158 0.02162 0.02173 Eigenvalues --- 0.02175 0.02188 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02459 Eigenvalues --- 0.02505 0.02624 0.02901 0.03879 0.04819 Eigenvalues --- 0.04834 0.04920 0.05498 0.05596 0.05687 Eigenvalues --- 0.05798 0.05901 0.06214 0.06709 0.06896 Eigenvalues --- 0.07398 0.08127 0.08656 0.09339 0.12426 Eigenvalues --- 0.14655 0.15003 0.15711 0.15972 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16020 Eigenvalues --- 0.16023 0.16087 0.16114 0.16928 0.17289 Eigenvalues --- 0.18001 0.18718 0.20112 0.21950 0.22018 Eigenvalues --- 0.22656 0.22732 0.23371 0.23724 0.24127 Eigenvalues --- 0.24227 0.24571 0.24795 0.24948 0.25018 Eigenvalues --- 0.25067 0.25524 0.25874 0.26526 0.26761 Eigenvalues --- 0.27262 0.28349 0.29248 0.29685 0.30907 Eigenvalues --- 0.32099 0.32832 0.33526 0.34443 0.34498 Eigenvalues --- 0.34513 0.34543 0.34809 0.35004 0.35352 Eigenvalues --- 0.35397 0.35417 0.35450 0.35502 0.35544 Eigenvalues --- 0.35562 0.35619 0.35707 0.35977 0.36095 Eigenvalues --- 0.36323 0.41285 0.41707 0.42308 0.42401 Eigenvalues --- 0.42929 0.44055 0.44913 0.45410 0.46228 Eigenvalues --- 0.46621 0.47176 0.47368 0.47505 0.47746 Eigenvalues --- 0.48115 0.48694 0.49143 0.49848 0.51919 Eigenvalues --- 0.53080 0.54314 0.55707 0.56557 0.61187 Eigenvalues --- 0.64040 0.66942 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.19981429D-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: 0.56010 0.43990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 0.00000 -0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 0.00000 -0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 -0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 -0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 -0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 -0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 -0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 -0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 -0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 -0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 -0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 -0.00000 -0.00000 -0.00000 1.02009 D60 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-3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.575016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716868 2.570082 2 9 0 -3.569144 -1.124051 1.740372 3 9 0 -7.011471 -1.113611 -1.428653 4 8 0 -0.871650 0.275444 -1.264314 5 7 0 -2.122073 2.042588 0.714931 6 7 0 1.547888 -1.021099 0.236552 7 7 0 -1.813705 2.737688 -0.402151 8 7 0 -3.474255 3.765177 0.724599 9 7 0 8.648134 0.957584 -1.666385 10 6 0 -1.559277 -0.214784 -0.140717 11 6 0 -0.888223 -1.566555 0.262682 12 6 0 -1.431732 0.804095 1.016683 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806521 -2.523757 -0.929614 15 6 0 0.476516 -1.386712 0.873051 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518352 -0.256800 -1.770157 18 6 0 2.650208 -0.972062 1.061019 19 6 0 -5.304775 -1.125917 0.179648 20 6 0 -4.850675 -0.470459 -2.111018 21 6 0 -3.113237 2.666943 1.370249 22 6 0 2.403007 -1.318228 2.367226 23 6 0 -5.723120 -0.901922 -1.123832 24 6 0 3.945441 -0.566071 0.496040 25 6 0 -2.654866 3.758622 -0.352604 26 6 0 5.122848 -0.581231 1.259908 27 6 0 4.015312 -0.150138 -0.842163 28 6 0 6.332349 -0.190441 0.709803 29 6 0 5.219926 0.242383 -1.403890 30 6 0 6.388330 0.225263 -0.629191 31 6 0 7.633879 0.628819 -1.201117 32 1 0 -1.530539 -2.010854 1.029098 33 1 0 -0.372761 1.027416 1.169515 34 1 0 -1.852055 0.410577 1.942028 35 1 0 -0.151249 -2.114456 -1.699836 36 1 0 -1.797560 -2.688146 -1.360245 37 1 0 -0.407126 -3.488989 -0.607517 38 1 0 -1.065084 1.231413 -1.326221 39 1 0 -2.813439 0.072271 -2.525209 40 1 0 -5.990429 -1.464584 0.947112 41 1 0 -5.210732 -0.308474 -3.120718 42 1 0 -3.527660 2.296571 2.297591 43 1 0 3.086168 -1.357575 3.203588 44 1 0 -2.668038 4.520424 -1.120088 45 1 0 5.101844 -0.905887 2.294910 46 1 0 3.106830 -0.138641 -1.433639 47 1 0 7.236279 -0.206997 1.309240 48 1 0 5.262426 0.563486 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081763 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334425 8.720327 3.128544 4.804543 7 N 5.937188 4.752368 6.550037 2.773705 1.351343 8 N 7.162651 4.994531 6.399293 4.786184 2.189932 9 N 9.353059 12.853058 15.797772 9.552658 11.083558 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678121 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382708 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024672 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400787 5.655311 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836206 6.109228 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143078 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138140 5.197245 6.608156 25 C 7.079314 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722169 12.439996 6.560457 7.724655 27 C 4.975927 8.071058 11.084323 4.923589 6.700753 28 C 6.078851 9.998664 13.545582 7.484103 8.744352 29 C 6.293703 9.434049 12.306357 6.093265 7.850802 30 C 6.767360 10.324087 13.490233 7.287881 8.805469 31 C 8.192128 11.714633 14.750394 8.513101 10.042339 32 H 2.768077 2.334147 6.073402 3.304698 4.108406 33 H 3.279244 3.895068 7.443584 2.595741 2.072995 34 H 3.419290 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938147 2.533828 5.195793 36 H 4.783439 3.898555 5.446899 3.106345 5.176051 37 H 3.817938 4.593895 7.066404 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465958 6.136055 4.881240 2.131899 43 H 2.446991 6.818264 11.112133 6.188152 6.699276 44 H 8.012781 6.391739 7.120602 4.611688 3.131301 45 H 4.435236 8.691441 12.674403 7.053102 7.960830 46 H 4.906616 7.457480 10.165166 4.003553 6.059335 47 H 6.777928 10.852835 14.536726 8.520237 9.643266 48 H 7.117244 9.915341 12.429103 6.252234 8.165028 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954750 2.254490 0.000000 9 N 7.612480 10.687242 12.670900 0.000000 10 C 3.232174 2.974924 4.500667 10.387172 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431976 1.547241 13 C 4.673631 3.425575 4.414785 11.831379 1.535104 14 C 3.026742 5.382885 7.028792 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697881 12.930307 2.577881 17 C 5.502528 3.707320 4.733080 12.227382 2.548493 18 C 1.377410 5.985785 7.750074 6.865667 4.442679 19 C 6.853701 5.239610 5.250769 14.227877 3.868017 20 C 6.837828 4.736626 5.279760 13.581415 3.844575 21 C 6.050868 2.198907 1.324127 12.266740 3.605851 22 C 2.315013 6.473065 7.942383 7.775021 4.817371 23 C 7.398136 5.389909 5.500536 14.501210 4.333159 24 C 2.454107 6.699950 8.594407 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718773 4.127126 26 C 3.744473 7.867238 9.648212 4.833093 6.837165 27 C 2.830262 6.520015 8.595235 4.834193 5.618919 28 C 4.879040 8.727461 10.574338 3.510996 7.937363 29 C 4.215602 7.530073 9.619217 3.511841 6.911020 30 C 5.072752 8.581212 10.565715 2.592061 7.974754 31 C 6.467488 9.713007 11.701955 1.163303 9.292482 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959007 2.733402 4.160835 9.456414 2.160460 34 H 4.064229 3.303346 3.920077 11.116377 2.194224 35 H 2.798588 5.290657 7.175677 9.320284 2.832340 36 H 4.064583 5.509799 6.985932 11.067863 2.767950 37 H 3.259603 6.386873 7.987786 10.143517 3.502252 38 H 3.787307 1.919167 4.053384 9.723030 1.934201 39 H 5.276737 3.551238 4.963414 11.527749 2.709451 40 H 7.584708 6.076564 5.807843 15.066015 4.730801 41 H 7.580108 5.311262 5.864848 13.992360 4.714054 42 H 6.404373 3.228132 2.152663 12.874625 4.015816 43 H 3.358992 7.333573 8.684879 7.746746 5.836995 44 H 7.093869 2.103204 2.150176 11.876364 4.960919 45 H 4.108615 8.268894 9.891117 5.633876 7.126039 46 H 2.449198 5.792141 7.950375 5.653489 4.842520 47 H 5.845615 9.669655 11.438335 3.493412 8.914271 48 H 4.844465 7.677807 9.828053 3.495098 7.240496 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451846 5.913232 4.280111 2.220856 19 C 4.439255 4.407497 2.451854 4.839288 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586224 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573366 7.050613 5.333494 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172382 6.703790 8.343267 6.612475 4.731475 27 C 5.222220 5.834052 7.068988 5.375108 4.122397 28 C 7.364121 7.833533 9.448041 7.687361 5.979005 29 C 6.584771 7.100652 8.339044 6.647897 5.508026 30 C 7.546806 8.012323 9.451810 7.707999 6.309100 31 C 8.921244 9.334595 10.751232 9.014033 7.719610 32 H 1.094241 2.816709 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784899 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940812 6.407419 5.623994 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359822 6.873538 8.608875 6.922704 4.862771 46 H 4.569124 5.243222 6.226849 4.610546 3.714439 47 H 8.303687 8.731685 10.430342 8.664091 6.875783 48 H 7.047568 7.537467 8.590387 6.974404 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309819 6.823143 4.539401 4.998120 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806375 1.470258 9.272541 9.174832 25 C 4.909013 4.344960 7.247172 5.582476 5.079244 26 C 9.131680 9.162798 2.511226 10.497569 10.528370 27 C 8.125578 7.591353 2.482171 9.426573 8.962049 28 C 10.328415 10.158293 3.780536 11.686695 11.536701 29 C 9.446777 8.760185 3.762194 10.730758 10.120533 30 C 10.475699 9.983813 4.273635 11.798670 11.357600 31 C 11.821388 11.201802 5.702373 13.129904 12.565843 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626020 5.471877 5.749542 34 H 2.893114 4.123379 4.791475 4.169901 5.118118 35 H 4.555165 3.846195 4.095796 5.573913 4.995638 36 H 3.354997 3.006758 5.346972 4.136712 3.847506 37 H 4.532972 4.634490 4.297234 5.494606 5.578276 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148590 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709084 4.802745 7.097825 4.399687 5.370536 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795696 4.895661 7.950369 6.365758 5.536674 45 H 9.252857 9.552689 2.745430 10.621698 10.892862 46 H 7.366168 6.634775 2.669534 8.621630 7.993174 47 H 11.257994 11.186923 4.656070 12.625309 12.564316 48 H 9.788217 8.844358 4.629661 11.017199 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076290 8.854081 0.000000 24 C 7.812910 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632907 7.936448 0.000000 26 C 8.854146 3.027681 11.109459 1.403571 9.051372 27 C 7.977903 3.776790 9.771468 1.403093 7.746570 28 C 9.890396 4.411200 12.214859 2.425722 9.873897 29 C 9.111309 4.959018 11.006277 2.426447 8.688008 30 C 10.011960 5.219548 12.173843 2.803580 9.712904 31 C 11.236831 6.624657 13.444648 4.232337 10.787673 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826415 6.132547 4.651842 3.870960 34 H 2.647395 4.612496 5.109530 6.054393 4.137541 35 H 6.407853 4.868182 5.731298 4.899207 6.525042 36 H 6.153339 5.780613 4.319318 6.397738 6.581119 37 H 7.009286 4.632293 5.934585 5.357809 7.592442 38 H 3.677856 5.671850 5.127317 5.626450 3.140401 39 H 4.690073 7.285651 3.373301 7.430873 4.281884 40 H 5.052405 8.513984 2.162603 9.986606 6.332229 41 H 5.781122 9.439605 2.145292 9.847984 5.544021 42 H 1.081150 6.945822 5.172672 8.202898 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472393 44 H 3.136140 8.483320 6.223775 8.498376 1.081456 45 H 9.005980 2.731113 11.351990 2.165336 9.430457 46 H 7.377149 4.041456 8.868292 2.147004 7.039491 47 H 10.741310 5.070965 13.204120 3.408789 10.785296 48 H 9.438690 5.900824 11.160649 3.409767 8.789008 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077181 7.520989 8.393963 33 H 5.726922 4.968770 6.830301 6.206194 7.042098 34 H 7.078011 6.518598 8.298438 7.825367 8.634203 35 H 6.239147 4.685550 7.179502 5.872972 7.027564 36 H 7.693916 6.363912 8.753231 7.604934 8.719587 37 H 6.520961 5.546255 7.618154 6.798607 7.744311 38 H 6.947247 5.287100 7.803146 6.362827 7.553249 39 H 8.816962 7.036615 9.704626 8.113029 9.396320 40 H 11.152716 10.249104 12.390748 11.580717 12.592617 41 H 11.227072 9.504566 12.162629 10.585347 11.875639 42 H 9.175501 8.528826 10.292040 9.718072 10.544346 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611929 8.158343 10.322196 8.977871 10.035297 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359728 3.254420 0.000000 34 H 9.995495 2.607708 1.779207 0.000000 35 H 8.269371 3.059453 4.260705 4.746758 0.000000 36 H 9.998981 2.497796 4.715415 4.528804 1.776171 37 H 9.053533 2.474964 4.853549 4.877972 1.774253 38 H 8.720707 4.034410 2.598004 3.460425 3.488485 39 H 10.545587 4.314897 4.529922 4.582021 3.542636 40 H 13.950591 4.493969 6.149612 4.651046 6.443966 41 H 13.021037 5.801973 6.602777 6.117936 5.556874 42 H 11.815342 4.914415 3.582834 2.547754 6.843737 43 H 6.635425 5.144819 4.667958 5.394807 5.924298 44 H 11.012749 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841910 5.914007 7.086206 6.709219 46 H 4.597525 5.574535 4.499295 6.023895 3.819657 47 H 2.675550 8.954857 7.709785 9.131245 8.201738 48 H 2.676028 8.049926 6.707760 8.356744 6.084903 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163709 4.706427 2.416180 0.000000 40 H 4.939752 6.139084 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420312 7.186799 4.508975 5.358826 4.694179 43 H 6.815409 5.592008 6.667453 8.346792 9.353489 44 H 7.264908 8.338174 3.664635 4.667073 7.150659 45 H 8.008645 6.741309 7.464023 9.318908 11.187816 46 H 5.527965 4.924956 4.392431 6.023752 9.496643 47 H 9.741278 8.536221 8.827644 10.760010 13.291293 48 H 7.847347 7.205676 6.459291 8.091246 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610279 0.000000 44 H 5.812578 4.167134 9.292790 0.000000 45 H 11.663411 9.204569 2.256694 10.073636 0.000000 46 H 8.488634 7.991795 4.794800 7.426594 4.297770 47 H 13.212225 11.095363 4.704870 11.240358 2.452714 48 H 10.531462 10.134458 6.345759 8.960464 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796705022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3549. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1624 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3549. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000604 -0.000003092 -0.000002115 2 9 0.000000409 -0.000002204 -0.000000470 3 9 -0.000000254 0.000001485 0.000000266 4 8 -0.000000281 0.000001433 0.000000600 5 7 0.000000025 -0.000000979 0.000003101 6 7 0.000000158 -0.000000229 -0.000001448 7 7 -0.000000130 0.000000384 0.000003669 8 7 0.000000092 -0.000001048 0.000005399 9 7 -0.000000448 0.000002203 -0.000000539 10 6 -0.000000020 0.000000076 0.000000209 11 6 0.000000055 -0.000000335 -0.000001594 12 6 0.000000199 -0.000001311 0.000001381 13 6 -0.000000079 0.000000458 0.000000179 14 6 -0.000000113 0.000001065 -0.000002741 15 6 0.000000192 -0.000001080 -0.000001611 16 6 0.000000093 -0.000000703 -0.000000157 17 6 -0.000000342 0.000001976 0.000000568 18 6 0.000000249 -0.000001212 -0.000001631 19 6 0.000000102 -0.000000384 -0.000000100 20 6 -0.000000440 0.000002353 0.000000567 21 6 0.000000215 -0.000001686 0.000003932 22 6 0.000000561 -0.000002788 -0.000001994 23 6 -0.000000238 0.000001153 0.000000232 24 6 0.000000160 -0.000000504 -0.000001393 25 6 -0.000000228 0.000000366 0.000005154 26 6 0.000000155 -0.000001404 -0.000001699 27 6 -0.000000221 0.000001053 -0.000000816 28 6 0.000000126 -0.000000786 -0.000001156 29 6 -0.000000565 0.000001804 -0.000000861 30 6 -0.000000291 0.000000873 -0.000000903 31 6 0.000000206 0.000001775 -0.000000973 32 1 0.000000279 -0.000001297 -0.000001974 33 1 0.000000218 -0.000001425 0.000001412 34 1 0.000000409 -0.000002387 0.000000973 35 1 -0.000000293 0.000002001 -0.000002388 36 1 -0.000000205 0.000001551 -0.000002723 37 1 -0.000000026 0.000000689 -0.000003972 38 1 -0.000000309 0.000001545 0.000001796 39 1 -0.000000528 0.000002902 0.000000778 40 1 0.000000238 -0.000001323 -0.000000385 41 1 -0.000000650 0.000003551 0.000000826 42 1 0.000000447 -0.000002863 0.000003570 43 1 0.000000704 -0.000003765 -0.000002177 44 1 -0.000000359 0.000001233 0.000006053 45 1 0.000000534 -0.000002606 -0.000002079 46 1 -0.000000267 0.000001778 -0.000000721 47 1 0.000000346 -0.000001359 -0.000001675 48 1 -0.000000486 0.000003063 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000046 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 48 DE= -4.46D-11 DEPred=-1.58D-12 R= 2.83D+01 Trust test= 2.83D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00231 0.00268 0.00345 0.00515 Eigenvalues --- 0.00595 0.00978 0.01312 0.01429 0.01490 Eigenvalues --- 0.01797 0.01871 0.01959 0.02051 0.02064 Eigenvalues --- 0.02124 0.02132 0.02158 0.02161 0.02173 Eigenvalues --- 0.02174 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02287 0.02464 Eigenvalues --- 0.02506 0.02609 0.02912 0.03880 0.04811 Eigenvalues --- 0.04843 0.04920 0.05497 0.05596 0.05686 Eigenvalues --- 0.05798 0.05895 0.06236 0.06713 0.06904 Eigenvalues --- 0.07398 0.08118 0.08643 0.09330 0.12420 Eigenvalues --- 0.14604 0.15013 0.15658 0.15971 0.15999 Eigenvalues --- 0.16002 0.16002 0.16005 0.16008 0.16020 Eigenvalues --- 0.16025 0.16084 0.16114 0.16873 0.17201 Eigenvalues --- 0.18019 0.18737 0.19998 0.21933 0.22019 Eigenvalues --- 0.22643 0.22738 0.23353 0.23740 0.24120 Eigenvalues --- 0.24194 0.24547 0.24794 0.24948 0.25018 Eigenvalues --- 0.25070 0.25517 0.25878 0.26547 0.26725 Eigenvalues --- 0.27256 0.28351 0.29179 0.29630 0.30960 Eigenvalues --- 0.32140 0.32819 0.33451 0.34444 0.34505 Eigenvalues --- 0.34513 0.34542 0.34806 0.34979 0.35337 Eigenvalues --- 0.35398 0.35419 0.35440 0.35497 0.35549 Eigenvalues --- 0.35565 0.35622 0.35686 0.35972 0.36083 Eigenvalues --- 0.36316 0.41132 0.41680 0.42321 0.42391 Eigenvalues --- 0.42924 0.44072 0.44915 0.45410 0.46246 Eigenvalues --- 0.46629 0.47087 0.47374 0.47496 0.47693 Eigenvalues --- 0.48101 0.48683 0.48994 0.49916 0.51936 Eigenvalues --- 0.53066 0.54391 0.55696 0.56527 0.61047 Eigenvalues --- 0.63999 0.66913 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.26528555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.49859292D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 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-0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.220491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750069 -1.716918 2.570064 2 9 0 -3.569135 -1.124038 1.740380 3 9 0 -7.011488 -1.113587 -1.428616 4 8 0 -0.871655 0.275423 -1.264334 5 7 0 -2.122047 2.042584 0.714916 6 7 0 1.547882 -1.021107 0.236547 7 7 0 -1.813689 2.737674 -0.402176 8 7 0 -3.474207 3.765191 0.724597 9 7 0 8.648119 0.957645 -1.666354 10 6 0 -1.559276 -0.214796 -0.140729 11 6 0 -0.888229 -1.566570 0.262669 12 6 0 -1.431714 0.804086 1.016666 13 6 0 -3.037261 -0.461102 -0.474549 14 6 0 -0.806530 -2.523772 -0.929628 15 6 0 0.476511 -1.386735 0.873040 16 6 0 -3.968856 -0.899532 0.467980 17 6 0 -3.518364 -0.256807 -1.770154 18 6 0 2.650201 -0.972080 1.061015 19 6 0 -5.304778 -1.125898 0.179671 20 6 0 -4.850691 -0.470458 -2.111003 21 6 0 -3.113192 2.666957 1.370247 22 6 0 2.403002 -1.318271 2.367215 23 6 0 -5.723132 -0.901907 -1.123807 24 6 0 3.945433 -0.566073 0.496043 25 6 0 -2.654835 3.758619 -0.352621 26 6 0 5.122834 -0.581210 1.259921 27 6 0 4.015308 -0.150146 -0.842161 28 6 0 6.332334 -0.190404 0.709823 29 6 0 5.219920 0.242391 -1.403881 30 6 0 6.388318 0.225293 -0.629173 31 6 0 7.633865 0.628867 -1.201092 32 1 0 -1.530547 -2.010866 1.029084 33 1 0 -0.372740 1.027400 1.169488 34 1 0 -1.852032 0.410575 1.942015 35 1 0 -0.151254 -2.114475 -1.699848 36 1 0 -1.797570 -2.688153 -1.360261 37 1 0 -0.407143 -3.489006 -0.607530 38 1 0 -1.065084 1.231393 -1.326244 39 1 0 -2.813454 0.072254 -2.525213 40 1 0 -5.990429 -1.464555 0.947141 41 1 0 -5.210755 -0.308475 -3.120701 42 1 0 -3.527604 2.296595 2.297598 43 1 0 3.086163 -1.357632 3.203577 44 1 0 -2.668011 4.520417 -1.120109 45 1 0 5.101828 -0.905858 2.294925 46 1 0 3.106830 -0.138666 -1.433644 47 1 0 7.236259 -0.206941 1.309267 48 1 0 5.262423 0.563489 -2.439283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437950 0.000000 3 F 8.751869 4.678936 0.000000 4 O 4.615411 4.273546 6.297133 0.000000 5 N 5.081779 3.629481 6.201836 2.933218 0.000000 6 N 2.562413 5.334414 8.720329 3.128545 4.804521 7 N 5.937210 4.752363 6.550031 2.773702 1.351343 8 N 7.162665 4.994535 6.399309 4.786188 2.189932 9 N 9.353060 12.853036 15.797779 9.552651 11.083502 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840941 12 C 3.678136 2.968163 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919056 14 C 3.914314 4.089032 6.382720 2.819887 5.028590 15 C 1.750356 4.145906 7.838517 3.024680 4.305547 16 C 5.230213 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662304 18 C 2.538212 6.258176 9.978302 4.400793 5.655293 19 C 6.536395 2.334154 2.345122 4.868412 4.522781 20 C 7.405037 4.111290 2.355485 4.135930 4.663335 21 C 5.965124 3.836212 6.109243 4.205346 1.342262 22 C 1.712383 6.008084 10.152972 5.143092 5.873799 23 C 7.497417 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637305 11.138141 5.197247 6.608124 25 C 7.079334 5.390448 6.623940 4.017911 2.090042 26 C 4.703976 8.722146 12.439993 6.560456 7.724612 27 C 4.975927 8.071045 11.084330 4.923591 6.700722 28 C 6.078851 9.998640 13.545581 7.484099 8.744302 29 C 6.293704 9.434034 12.306365 6.093263 7.850763 30 C 6.767360 10.324067 13.490238 7.287877 8.805421 31 C 8.192129 11.714613 14.750399 8.513096 10.042286 32 H 2.768074 2.334149 6.073394 3.304697 4.108410 33 H 3.279267 3.895066 7.443584 2.595742 2.072996 34 H 3.419298 2.311738 6.348559 3.355605 2.059645 35 H 4.382076 4.949550 6.938166 2.533824 5.195791 36 H 4.783432 3.898573 5.446913 3.106333 5.176052 37 H 3.817924 4.593904 7.066411 3.849427 5.940391 38 H 5.212344 4.606789 6.392896 0.977305 2.437526 39 H 6.470061 4.494158 4.498025 2.324151 3.854696 40 H 6.937714 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755504 5.457064 42 H 5.872053 3.465970 6.136079 4.881246 2.131899 43 H 2.446990 6.818248 11.112125 6.188168 6.699280 44 H 8.012802 6.391736 7.120602 4.611688 3.131302 45 H 4.435237 8.691416 12.674397 7.053102 7.960786 46 H 4.906616 7.457472 10.165178 4.003558 6.059316 47 H 6.777928 10.852809 14.536722 8.520233 9.643211 48 H 7.117244 9.915329 12.429115 6.252231 8.164992 6 7 8 9 10 6 N 0.000000 7 N 5.082968 0.000000 8 N 6.954726 2.254490 0.000000 9 N 7.612481 10.687192 12.670822 0.000000 10 C 3.232167 2.974922 4.500672 10.387158 0.000000 11 C 2.496567 4.452529 5.943764 10.051603 1.562154 12 C 3.580211 2.428534 3.609047 10.431932 1.547241 13 C 4.673628 3.425571 4.414796 11.831372 1.535104 14 C 3.026751 5.382879 7.028799 10.102150 2.553499 15 C 1.298708 4.886915 6.494039 8.872419 2.558436 16 C 5.522929 4.316386 4.697890 12.930296 2.577881 17 C 5.502531 3.707316 4.733096 12.227386 2.548493 18 C 1.377410 5.985776 7.750050 6.865668 4.442675 19 C 6.853697 5.239603 5.250780 14.227871 3.868017 20 C 6.837832 4.736621 5.279778 13.581424 3.844575 21 C 6.050843 2.198907 1.324127 12.266667 3.605857 22 C 2.315013 6.473075 7.942378 7.775022 4.817373 23 C 7.398137 5.389902 5.500551 14.501212 4.333159 24 C 2.454108 6.699927 8.594366 5.395641 5.552539 25 C 6.391849 1.323749 1.353444 11.718709 4.127127 26 C 3.744474 7.867205 9.648154 4.833093 6.837154 27 C 2.830261 6.519992 8.595198 4.834194 5.618912 28 C 4.879041 8.727421 10.574270 3.510996 7.937350 29 C 4.215601 7.530040 9.619167 3.511842 6.911010 30 C 5.072752 8.581172 10.565650 2.592061 7.974742 31 C 6.467489 9.712961 11.701883 1.163303 9.292469 32 H 3.329333 4.967626 6.101915 10.939958 2.143632 33 H 2.958978 2.733405 4.160832 9.456361 2.160460 34 H 4.064204 3.303346 3.920077 11.116330 2.194224 35 H 2.798596 5.290651 7.175682 9.320301 2.832341 36 H 4.064589 5.509790 6.985942 11.067880 2.767948 37 H 3.259619 6.386868 7.987792 10.143549 3.502251 38 H 3.787303 1.919165 4.053387 9.723010 1.934201 39 H 5.276742 3.551236 4.963430 11.527758 2.709451 40 H 7.584704 6.076557 5.807852 15.066005 4.730802 41 H 7.580114 5.311258 5.864867 13.992376 4.714054 42 H 6.404345 3.228132 2.152663 12.874546 4.015824 43 H 3.358992 7.333590 8.684878 7.746747 5.836999 44 H 7.093854 2.103204 2.150176 11.876301 4.960919 45 H 4.108617 8.268861 9.891056 5.633876 7.126028 46 H 2.449195 5.792129 7.950355 5.653489 4.842516 47 H 5.845616 9.669610 11.438258 3.493412 8.914257 48 H 4.844464 7.677776 9.828007 3.495099 7.240487 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905580 3.072111 0.000000 15 C 1.505791 2.908891 3.875485 2.487702 0.000000 16 C 3.158696 3.104909 1.395869 3.819917 4.490292 17 C 3.572878 3.639500 1.397064 3.633133 4.921609 18 C 3.675766 4.451827 5.913230 4.280117 2.220856 19 C 4.439256 4.407497 2.451854 4.839301 5.828559 20 C 4.747304 4.805849 2.442662 4.686895 6.174395 21 C 4.909168 2.534299 3.632325 6.128113 5.437425 22 C 3.914456 4.586222 6.197324 4.756417 2.438978 23 C 5.073499 5.090021 2.798169 5.180843 6.531312 24 C 4.941633 5.573337 7.050609 5.333505 3.584555 25 C 5.644211 3.478539 4.238769 6.574010 6.146726 26 C 6.172384 6.703754 8.343259 6.612491 4.731476 27 C 5.222220 5.834025 7.068986 5.375116 4.122397 28 C 7.364122 7.833492 9.448033 7.687378 5.979006 29 C 6.584771 7.100619 8.339041 6.647907 5.508026 30 C 7.546807 8.012284 9.451804 7.708014 6.309100 31 C 8.921245 9.334553 10.751225 9.014050 7.719611 32 H 1.094241 2.816714 2.633034 2.150308 2.107645 33 H 2.795841 1.093000 3.466723 4.147925 2.576267 34 H 2.767349 1.089858 2.829199 4.236720 3.129719 35 H 2.166750 4.187723 3.544579 1.090940 2.746534 36 H 2.172269 4.240208 2.698347 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409613 2.734850 3.784893 3.750727 39 H 3.763579 3.871652 2.130677 3.648697 4.949812 40 H 5.148918 5.092490 3.427728 5.614001 6.467833 41 H 5.631539 5.712858 3.427753 5.394955 7.032610 42 H 5.102086 2.874217 3.940828 6.407431 5.623986 43 H 4.948574 5.465055 7.199215 5.796234 3.498933 44 H 6.490848 4.461541 5.036728 7.288483 6.982485 45 H 6.359826 6.873502 8.608866 6.922722 4.862773 46 H 4.569122 5.243203 6.226852 4.610547 3.714437 47 H 8.303689 8.731641 10.430332 8.664111 6.875784 48 H 7.047568 7.537436 8.590386 6.974413 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645967 6.824831 0.000000 19 C 1.385298 2.783597 8.005131 0.000000 20 C 2.759147 1.391733 8.159455 2.425487 0.000000 21 C 3.777048 4.309834 6.823116 4.539413 4.998137 22 C 6.662058 7.301171 1.373723 8.014502 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921360 7.806379 1.470258 9.272535 9.174837 25 C 4.909013 4.344965 7.247158 5.582476 5.079250 26 C 9.131666 9.162799 2.511226 10.497558 10.528371 27 C 8.125572 7.591360 2.482171 9.426571 8.962059 28 C 10.328401 10.158294 3.780536 11.686684 11.536704 29 C 9.446770 8.760191 3.762194 10.730756 10.120543 30 C 10.475688 9.983817 4.273635 11.798663 11.357606 31 C 11.821377 11.201806 5.702374 13.129897 12.565851 32 H 2.737746 3.855369 4.307987 3.968563 4.822486 33 H 4.139714 4.492842 3.625998 5.471877 5.749543 34 H 2.893113 4.123379 4.791451 4.169900 5.118118 35 H 4.555178 3.846206 4.095800 5.573929 4.995653 36 H 3.355013 3.006757 5.346976 4.136730 3.847510 37 H 4.532979 4.634490 4.297245 5.494615 5.578278 38 H 4.023925 2.903511 4.935346 5.079331 4.224093 39 H 3.352392 1.084110 6.618398 3.867643 2.148591 40 H 2.153045 3.866970 8.655403 1.083428 3.411669 41 H 3.843214 2.165834 8.928704 3.401393 1.084146 42 H 3.709102 4.802765 7.097792 4.399708 5.370559 43 H 7.580675 8.340838 2.220200 8.922197 9.592992 44 H 5.795695 4.895664 7.950359 6.365756 5.536677 45 H 9.252842 9.552687 2.745431 10.621684 10.892861 46 H 7.366167 6.634786 2.669534 8.621633 7.993187 47 H 11.257977 11.186922 4.656071 12.625296 12.564317 48 H 9.788213 8.844367 4.629661 11.017200 10.171130 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 5.076306 8.854076 0.000000 24 C 7.812867 2.538933 9.809070 0.000000 25 C 2.090476 7.665118 5.632910 7.936418 0.000000 26 C 8.854088 3.027680 11.109455 1.403571 9.051329 27 C 7.977865 3.776791 9.771473 1.403093 7.746542 28 C 9.890330 4.411200 12.214856 2.425722 9.873843 29 C 9.111260 4.959018 11.006282 2.426447 8.687968 30 C 10.011898 5.219548 12.173844 2.803580 9.712853 31 C 11.236762 6.624658 13.444651 4.232338 10.787614 32 H 4.950069 4.212254 4.841747 5.688401 6.038219 33 H 3.199770 3.826417 6.132547 4.651806 3.870961 34 H 2.647395 4.612485 5.109530 6.054360 4.137541 35 H 6.407858 4.868179 5.731315 4.899217 6.525042 36 H 6.153351 5.780611 4.319331 6.397747 6.581118 37 H 7.009292 4.632291 5.934591 5.357829 7.592442 38 H 3.677859 5.671865 5.127315 5.626446 3.140402 39 H 4.690088 7.285659 3.373301 7.430881 4.281892 40 H 5.052416 8.513971 2.162603 9.986597 6.332229 41 H 5.781140 9.439608 2.145292 9.847993 5.544028 42 H 1.081150 6.945804 5.172695 8.202850 3.150063 43 H 7.615144 1.080629 9.825356 2.948839 8.472404 44 H 3.136140 8.483330 6.223775 8.498351 1.081456 45 H 9.005919 2.731112 11.351983 2.165336 9.430412 46 H 7.377126 4.041457 8.868301 2.147003 7.039476 47 H 10.741236 5.070965 13.204115 3.408790 10.785235 48 H 9.438645 5.900825 11.160658 3.409767 8.788970 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402006 0.000000 31 C 3.718353 3.718824 2.452914 2.453084 1.428758 32 H 6.809161 6.141689 8.077184 7.520990 8.393965 33 H 5.726878 4.968734 6.830253 6.206151 7.042050 34 H 7.077970 6.518568 8.298393 7.825332 8.634160 35 H 6.239162 4.685558 7.179518 5.872982 7.027579 36 H 7.693930 6.363918 8.753247 7.604943 8.719600 37 H 6.520989 5.546270 7.618185 6.798627 7.744339 38 H 6.947237 5.287095 7.803132 6.362816 7.553235 39 H 8.816968 7.036627 9.704632 8.113041 9.396329 40 H 11.152702 10.249100 12.390733 11.580713 12.592607 41 H 11.227078 9.504580 12.162637 10.585362 11.875652 42 H 9.175435 8.528784 10.291966 9.718018 10.544278 43 H 2.920387 4.323116 4.256625 5.323689 5.300930 44 H 9.611889 8.158319 10.322146 8.977833 10.035248 45 H 1.084930 3.404840 2.130391 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359677 3.254426 0.000000 34 H 9.995450 2.607714 1.779207 0.000000 35 H 8.269387 3.059453 4.260695 4.746756 0.000000 36 H 9.998996 2.497797 4.715411 4.528809 1.776171 37 H 9.053563 2.474963 4.853545 4.877973 1.774253 38 H 8.720689 4.034411 2.598005 3.460426 3.488480 39 H 10.545596 4.314890 4.529923 4.582022 3.542643 40 H 13.950582 4.493965 6.149611 4.651045 6.443983 41 H 13.021051 5.801964 6.602778 6.117936 5.556888 42 H 11.815267 4.914426 3.582828 2.547754 6.843745 43 H 6.635426 5.144817 4.667966 5.394800 5.924294 44 H 11.012692 6.969255 4.765679 5.189724 7.119828 45 H 4.581346 6.841914 5.913965 7.086163 6.709235 46 H 4.597525 5.574533 4.499268 6.023874 3.819659 47 H 2.675550 8.954861 7.709734 9.131196 8.201756 48 H 2.676029 8.049926 6.707720 8.356712 6.084912 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987547 4.819917 0.000000 39 H 3.163697 4.706423 2.416180 0.000000 40 H 4.939774 6.139095 6.057676 4.950980 0.000000 41 H 4.517947 6.285419 4.772615 2.499322 4.300204 42 H 6.420332 7.186809 4.508979 5.358844 4.694198 43 H 6.815406 5.592002 6.667472 8.346801 9.353473 44 H 7.264903 8.338172 3.664634 4.667078 7.150656 45 H 8.008661 6.741340 7.464014 9.318912 11.187798 46 H 5.527966 4.924962 4.392432 6.023767 9.496644 47 H 9.741297 8.536256 8.827628 10.760015 13.291276 48 H 7.847354 7.205693 6.459280 8.091260 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243185 0.000000 43 H 10.485040 7.610262 0.000000 44 H 5.812582 4.167134 9.292806 0.000000 45 H 11.663414 9.204499 2.256691 10.073595 0.000000 46 H 8.488652 7.991769 4.794802 7.426584 4.297770 47 H 13.212232 11.095280 4.704870 11.240300 2.452713 48 H 10.531481 10.134410 6.345761 8.960429 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801230962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1633 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000604 -0.000003123 -0.000002058 2 9 0.000000394 -0.000002221 -0.000000459 3 9 -0.000000266 0.000001479 0.000000244 4 8 -0.000000215 0.000001476 0.000000617 5 7 0.000000175 -0.000000937 0.000002855 6 7 -0.000000053 -0.000000312 -0.000001409 7 7 -0.000000170 0.000000474 0.000003912 8 7 -0.000000016 -0.000000892 0.000005263 9 7 -0.000000364 0.000002207 -0.000000587 10 6 -0.000000029 0.000000180 0.000000159 11 6 0.000000191 -0.000000451 -0.000001532 12 6 0.000000188 -0.000001246 0.000001362 13 6 -0.000000088 0.000000419 0.000000263 14 6 -0.000000129 0.000001055 -0.000002738 15 6 0.000000249 -0.000000926 -0.000001763 16 6 0.000000132 -0.000000679 -0.000000170 17 6 -0.000000444 0.000001998 0.000000462 18 6 0.000000249 -0.000001295 -0.000001590 19 6 0.000000030 -0.000000401 -0.000000160 20 6 -0.000000398 0.000002361 0.000000582 21 6 0.000000223 -0.000001809 0.000003929 22 6 0.000000506 -0.000002699 -0.000001947 23 6 -0.000000176 0.000001141 0.000000273 24 6 0.000000063 -0.000000505 -0.000001421 25 6 -0.000000152 0.000000207 0.000005162 26 6 0.000000466 -0.000001357 -0.000001640 27 6 -0.000000090 0.000001164 -0.000001047 28 6 0.000000227 -0.000000574 -0.000001811 29 6 -0.000000018 0.000001813 -0.000000535 30 6 -0.000000097 0.000000908 -0.000000975 31 6 -0.000000662 0.000001509 -0.000000566 32 1 0.000000276 -0.000001291 -0.000001964 33 1 0.000000227 -0.000001464 0.000001403 34 1 0.000000398 -0.000002389 0.000000984 35 1 -0.000000294 0.000001998 -0.000002395 36 1 -0.000000210 0.000001542 -0.000002731 37 1 -0.000000028 0.000000681 -0.000003981 38 1 -0.000000343 0.000001501 0.000001816 39 1 -0.000000533 0.000002926 0.000000799 40 1 0.000000256 -0.000001334 -0.000000369 41 1 -0.000000645 0.000003549 0.000000848 42 1 0.000000388 -0.000002882 0.000003648 43 1 0.000000736 -0.000003771 -0.000002145 44 1 -0.000000372 0.000001229 0.000006099 45 1 0.000000488 -0.000002644 -0.000002008 46 1 -0.000000329 0.000001774 -0.000000721 47 1 0.000000215 -0.000001403 -0.000001673 48 1 -0.000000562 0.000003016 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001650 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 0.000000052 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 49 DE= -1.27D-11 DEPred=-7.22D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00216 0.00239 0.00346 0.00510 Eigenvalues --- 0.00594 0.00978 0.01309 0.01437 0.01489 Eigenvalues --- 0.01798 0.01896 0.01946 0.02052 0.02063 Eigenvalues --- 0.02124 0.02132 0.02158 0.02162 0.02173 Eigenvalues --- 0.02177 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02460 Eigenvalues --- 0.02506 0.02632 0.02908 0.03880 0.04831 Eigenvalues --- 0.04849 0.04932 0.05498 0.05599 0.05687 Eigenvalues --- 0.05807 0.05902 0.06225 0.06714 0.06899 Eigenvalues --- 0.07405 0.08136 0.08663 0.09342 0.12423 Eigenvalues --- 0.14685 0.15094 0.15689 0.15973 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16022 Eigenvalues --- 0.16023 0.16088 0.16113 0.16902 0.17277 Eigenvalues --- 0.18017 0.18734 0.20119 0.21968 0.22014 Eigenvalues --- 0.22713 0.22728 0.23371 0.23736 0.24132 Eigenvalues --- 0.24214 0.24592 0.24787 0.24947 0.25017 Eigenvalues --- 0.25073 0.25525 0.25873 0.26579 0.26743 Eigenvalues --- 0.27292 0.28372 0.29230 0.29689 0.31017 Eigenvalues --- 0.32149 0.32877 0.33512 0.34443 0.34504 Eigenvalues --- 0.34515 0.34541 0.34806 0.35012 0.35370 Eigenvalues --- 0.35396 0.35415 0.35448 0.35493 0.35541 Eigenvalues --- 0.35569 0.35618 0.35734 0.35973 0.36078 Eigenvalues --- 0.36322 0.41270 0.41834 0.42346 0.42466 Eigenvalues --- 0.42928 0.44174 0.44907 0.45437 0.46227 Eigenvalues --- 0.46607 0.47048 0.47383 0.47501 0.47713 Eigenvalues --- 0.48100 0.48692 0.49123 0.49881 0.51934 Eigenvalues --- 0.53064 0.54358 0.55731 0.56564 0.61099 Eigenvalues --- 0.63954 0.66952 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.92772410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35438 0.64562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 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0.00000 -3.14015 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.332144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716902 2.570072 2 9 0 -3.569139 -1.124038 1.740379 3 9 0 -7.011482 -1.113596 -1.428627 4 8 0 -0.871653 0.275426 -1.264328 5 7 0 -2.122054 2.042586 0.714917 6 7 0 1.547883 -1.021105 0.236550 7 7 0 -1.813691 2.737678 -0.402173 8 7 0 -3.474221 3.765187 0.724590 9 7 0 8.648121 0.957632 -1.666363 10 6 0 -1.559276 -0.214793 -0.140725 11 6 0 -0.888227 -1.566566 0.262676 12 6 0 -1.431719 0.804090 1.016670 13 6 0 -3.037260 -0.461102 -0.474548 14 6 0 -0.806528 -2.523770 -0.929619 15 6 0 0.476512 -1.386727 0.873046 16 6 0 -3.968857 -0.899534 0.467978 17 6 0 -3.518359 -0.256808 -1.770155 18 6 0 2.650203 -0.972074 1.061017 19 6 0 -5.304777 -1.125903 0.179665 20 6 0 -4.850685 -0.470461 -2.111008 21 6 0 -3.113205 2.666954 1.370241 22 6 0 2.403004 -1.318257 2.367220 23 6 0 -5.723129 -0.901912 -1.123814 24 6 0 3.945435 -0.566072 0.496042 25 6 0 -2.654842 3.758619 -0.352623 26 6 0 5.122841 -0.581233 1.259912 27 6 0 4.015305 -0.150125 -0.842156 28 6 0 6.332341 -0.190431 0.709812 29 6 0 5.219917 0.242408 -1.403878 30 6 0 6.388320 0.225287 -0.629178 31 6 0 7.633867 0.628856 -1.201099 32 1 0 -1.530545 -2.010861 1.029092 33 1 0 -0.372746 1.027405 1.169495 34 1 0 -1.852039 0.410578 1.942018 35 1 0 -0.151253 -2.114474 -1.699840 36 1 0 -1.797568 -2.688154 -1.360251 37 1 0 -0.407139 -3.489003 -0.607519 38 1 0 -1.065083 1.231396 -1.326239 39 1 0 -2.813448 0.072255 -2.525212 40 1 0 -5.990430 -1.464561 0.947134 41 1 0 -5.210747 -0.308480 -3.120707 42 1 0 -3.527622 2.296590 2.297590 43 1 0 3.086166 -1.357612 3.203582 44 1 0 -2.668016 4.520417 -1.120111 45 1 0 5.101839 -0.905900 2.294910 46 1 0 3.106823 -0.138628 -1.433633 47 1 0 7.236270 -0.206988 1.309249 48 1 0 5.262416 0.563522 -2.439275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615407 4.273546 6.297133 0.000000 5 N 5.081776 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334417 8.720327 3.128544 4.804526 7 N 5.937204 4.752365 6.550034 2.773703 1.351343 8 N 7.162663 4.994533 6.399303 4.786187 2.189932 9 N 9.353059 12.853042 15.797775 9.552651 11.083514 10 C 3.864949 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678134 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914316 4.089029 6.382716 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305547 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662303 18 C 2.538212 6.258182 9.978303 4.400791 5.655298 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663335 21 C 5.965123 3.836209 6.109237 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143088 5.873799 23 C 7.497421 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637310 11.138140 5.197245 6.608132 25 C 7.079330 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722156 12.439994 6.560458 7.724633 27 C 4.975927 8.071046 11.084325 4.923584 6.700719 28 C 6.078850 9.998649 13.545581 7.484102 8.744323 29 C 6.293703 9.434036 12.306360 6.093257 7.850762 30 C 6.767360 10.324072 13.490235 7.287876 8.805432 31 C 8.192129 11.714618 14.750396 8.513095 10.042298 32 H 2.768075 2.334148 6.073397 3.304698 4.108408 33 H 3.279262 3.895067 7.443584 2.595742 2.072996 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382077 4.949547 6.938160 2.533825 5.195792 36 H 4.783433 3.898568 5.446909 3.106337 5.176052 37 H 3.817927 4.593901 7.066409 3.849429 5.940391 38 H 5.212339 4.606789 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854694 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872054 3.465964 6.136069 4.881243 2.131899 43 H 2.446991 6.818254 11.112128 6.188163 6.699279 44 H 8.012797 6.391737 7.120603 4.611688 3.131302 45 H 4.435237 8.691429 12.674400 7.053107 7.960815 46 H 4.906616 7.457469 10.165170 4.003545 6.059299 47 H 6.777928 10.852821 14.536725 8.520237 9.643238 48 H 7.117244 9.915328 12.429108 6.252224 8.164983 6 7 8 9 10 6 N 0.000000 7 N 5.082971 0.000000 8 N 6.954732 2.254490 0.000000 9 N 7.612480 10.687201 12.670840 0.000000 10 C 3.232168 2.974923 4.500670 10.387161 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580217 2.428534 3.609047 10.431942 1.547241 13 C 4.673629 3.425573 4.414791 11.831372 1.535104 14 C 3.026748 5.382882 7.028796 10.102146 2.553499 15 C 1.298708 4.886914 6.494040 8.872419 2.558436 16 C 5.522930 4.316389 4.697886 12.930298 2.577881 17 C 5.502529 3.707319 4.733090 12.227383 2.548493 18 C 1.377410 5.985778 7.750058 6.865668 4.442676 19 C 6.853698 5.239606 5.250775 14.227871 3.868017 20 C 6.837830 4.736624 5.279771 13.581419 3.844575 21 C 6.050850 2.198907 1.324127 12.266685 3.605854 22 C 2.315013 6.473072 7.942381 7.775021 4.817373 23 C 7.398136 5.389906 5.500545 14.501210 4.333159 24 C 2.454107 6.699932 8.594377 5.395640 5.552540 25 C 6.391853 1.323749 1.353444 11.718721 4.127126 26 C 3.744473 7.867222 9.648182 4.833093 6.837159 27 C 2.830262 6.519984 8.595194 4.834194 5.618909 28 C 4.879040 8.727438 10.574298 3.510996 7.937356 29 C 4.215602 7.530035 9.619167 3.511841 6.911009 30 C 5.072752 8.581179 10.565666 2.592061 7.974744 31 C 6.467489 9.712969 11.701900 1.163303 9.292471 32 H 3.329333 4.967626 6.101912 10.939957 2.143632 33 H 2.958985 2.733403 4.160834 9.456373 2.160460 34 H 4.064211 3.303346 3.920077 11.116342 2.194224 35 H 2.798594 5.290654 7.175680 9.320297 2.832341 36 H 4.064587 5.509793 6.985938 11.067876 2.767949 37 H 3.259615 6.386870 7.987789 10.143543 3.502252 38 H 3.787303 1.919166 4.053386 9.723012 1.934201 39 H 5.276740 3.551238 4.963424 11.527753 2.709451 40 H 7.584705 6.076560 5.807848 15.066007 4.730802 41 H 7.580111 5.311261 5.864860 13.992368 4.714054 42 H 6.404353 3.228132 2.152663 12.874566 4.015821 43 H 3.358992 7.333584 8.684880 7.746746 5.836998 44 H 7.093857 2.103204 2.150176 11.876312 4.960919 45 H 4.108615 8.268886 9.891095 5.633876 7.126036 46 H 2.449198 5.792107 7.950335 5.653489 4.842508 47 H 5.845615 9.669634 11.438296 3.493412 8.914265 48 H 4.844465 7.677762 9.827997 3.495099 7.240482 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819914 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451833 5.913230 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839297 5.828560 20 C 4.747304 4.805849 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632320 6.128111 5.437427 22 C 3.914456 4.586223 6.197325 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180840 6.531312 24 C 4.941633 5.573345 7.050609 5.333502 3.584554 25 C 5.644211 3.478539 4.238768 6.574010 6.146725 26 C 6.172382 6.703771 8.343263 6.612481 4.731475 27 C 5.222220 5.834023 7.068983 5.375120 4.122397 28 C 7.364121 7.833509 9.448037 7.687370 5.979005 29 C 6.584771 7.100620 8.339038 6.647910 5.508026 30 C 7.546806 8.012293 9.451804 7.708010 6.309100 31 C 8.921245 9.334563 10.751225 9.014046 7.719611 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129722 35 H 2.166750 4.187724 3.544576 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750725 39 H 3.763580 3.871652 2.130677 3.648698 4.949811 40 H 5.148918 5.092491 3.427728 5.613997 6.467835 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940821 6.407426 5.623988 43 H 4.948574 5.465054 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359823 6.873525 8.608872 6.922708 4.862771 46 H 4.569124 5.243191 6.226844 4.610558 3.714438 47 H 8.303688 8.731662 10.430337 8.664099 6.875783 48 H 7.047569 7.537431 8.590380 6.974419 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824830 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777043 4.309828 6.823124 4.539408 4.998131 22 C 6.662061 7.301170 1.373723 8.014505 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806376 1.470258 9.272536 9.174834 25 C 4.909013 4.344964 7.247161 5.582476 5.079249 26 C 9.131673 9.162800 2.511226 10.497563 10.528371 27 C 8.125571 7.591354 2.482171 9.426569 8.962053 28 C 10.328407 10.158294 3.780536 11.686689 11.536703 29 C 9.446769 8.760185 3.762194 10.730754 10.120536 30 C 10.475690 9.983814 4.273635 11.798664 11.357603 31 C 11.821379 11.201803 5.702373 13.129898 12.565846 32 H 2.737748 3.855372 4.307987 3.968565 4.822488 33 H 4.139714 4.492842 3.626004 5.471877 5.749543 34 H 2.893114 4.123379 4.791459 4.169900 5.118118 35 H 4.555174 3.846203 4.095798 5.573924 4.995649 36 H 3.355008 3.006757 5.346974 4.136725 3.847509 37 H 4.532976 4.634490 4.297242 5.494612 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709094 4.802757 7.097803 4.399699 5.370550 43 H 7.580680 8.340838 2.220200 8.922202 9.592992 44 H 5.795695 4.895663 7.950361 6.365757 5.536677 45 H 9.252850 9.552690 2.745431 10.621691 10.892863 46 H 7.366162 6.634776 2.669534 8.621627 7.993177 47 H 11.257985 11.186924 4.656070 12.625302 12.564318 48 H 9.788210 8.844359 4.629661 11.017195 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076300 8.854078 0.000000 24 C 7.812879 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632909 7.936425 0.000000 26 C 8.854115 3.027681 11.109458 1.403571 9.051351 27 C 7.977863 3.776790 9.771469 1.403093 7.746534 28 C 9.890357 4.411200 12.214857 2.425722 9.873866 29 C 9.111262 4.959018 11.006278 2.426447 8.687964 30 C 10.011913 5.219547 12.173842 2.803580 9.712863 31 C 11.236779 6.624657 13.444648 4.232337 10.787626 32 H 4.950066 4.212255 4.841749 5.688401 6.038218 33 H 3.199772 3.826417 6.132547 4.651816 3.870960 34 H 2.647395 4.612490 5.109530 6.054370 4.137541 35 H 6.407856 4.868179 5.731310 4.899214 6.525042 36 H 6.153347 5.780611 4.319327 6.397744 6.581118 37 H 7.009290 4.632291 5.934589 5.357824 7.592442 38 H 3.677858 5.671860 5.127316 5.626445 3.140401 39 H 4.690083 7.285657 3.373301 7.430877 4.281890 40 H 5.052411 8.513976 2.162603 9.986600 6.332229 41 H 5.781133 9.439608 2.145292 9.847989 5.544026 42 H 1.081150 6.945811 5.172686 8.202864 3.150063 43 H 7.615147 1.080629 9.825359 2.948839 8.472401 44 H 3.136140 8.483327 6.223776 8.498356 1.081456 45 H 9.005956 2.731112 11.351987 2.165336 9.430444 46 H 7.377110 4.041456 8.868293 2.147004 7.039453 47 H 10.741271 5.070965 13.204118 3.408790 10.785266 48 H 9.438638 5.900824 11.160651 3.409767 8.788956 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402006 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141690 8.077182 7.520990 8.393965 33 H 5.726899 4.968733 6.830272 6.206154 7.042062 34 H 7.077988 6.518569 8.298411 7.825335 8.634171 35 H 6.239152 4.685562 7.179509 5.872985 7.027575 36 H 7.693922 6.363922 8.753239 7.604945 8.719597 37 H 6.520974 5.546275 7.618171 6.798631 7.744333 38 H 6.947244 5.287086 7.803139 6.362810 7.553236 39 H 8.816967 7.036619 9.704630 8.113033 9.396324 40 H 11.152708 10.249099 12.390739 11.580711 12.592609 41 H 11.227077 9.504572 12.162635 10.585354 11.875646 42 H 9.175465 8.528785 10.291996 9.718023 10.544296 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611909 8.158309 10.322167 8.977827 10.035257 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359690 3.254424 0.000000 34 H 9.995462 2.607712 1.779207 0.000000 35 H 8.269383 3.059453 4.260698 4.746756 0.000000 36 H 9.998993 2.497797 4.715412 4.528807 1.776171 37 H 9.053557 2.474963 4.853546 4.877972 1.774253 38 H 8.720691 4.034410 2.598005 3.460426 3.488482 39 H 10.545591 4.314892 4.529923 4.582021 3.542641 40 H 13.950583 4.493967 6.149611 4.651045 6.443978 41 H 13.021045 5.801967 6.602777 6.117937 5.556884 42 H 11.815287 4.914422 3.582830 2.547754 6.843742 43 H 6.635425 5.144818 4.667964 5.394803 5.924295 44 H 11.012702 6.969254 4.765678 5.189724 7.119829 45 H 4.581346 6.841911 5.913992 7.086188 6.709221 46 H 4.597525 5.574536 4.499255 6.023865 3.819671 47 H 2.675550 8.954859 7.709759 9.131219 8.201745 48 H 2.676029 8.049928 6.707716 8.356710 6.084919 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987551 4.819919 0.000000 39 H 3.163701 4.706424 2.416180 0.000000 40 H 4.939767 6.139092 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420324 7.186805 4.508977 5.358837 4.694190 43 H 6.815407 5.592003 6.667466 8.346798 9.353480 44 H 7.264905 8.338173 3.664634 4.667077 7.150657 45 H 8.008648 6.741317 7.464026 9.318913 11.187807 46 H 5.527976 4.924978 4.392413 6.023755 9.496639 47 H 9.741286 8.536237 8.827639 10.760015 13.291284 48 H 7.847360 7.205702 6.459269 8.091249 11.925076 41 42 43 44 45 41 H 0.000000 42 H 6.243175 0.000000 43 H 10.485040 7.610269 0.000000 44 H 5.812582 4.167134 9.292801 0.000000 45 H 11.663414 9.204539 2.256694 10.073626 0.000000 46 H 8.488641 7.991756 4.794800 7.426557 4.297770 47 H 13.212231 11.095319 4.704870 11.240331 2.452714 48 H 10.531471 10.134406 6.345759 8.960411 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800645331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1626 719. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000003070 -0.000002053 2 9 0.000000395 -0.000002208 -0.000000501 3 9 -0.000000274 0.000001479 0.000000247 4 8 -0.000000243 0.000001463 0.000000627 5 7 0.000000109 -0.000000959 0.000003024 6 7 0.000000066 -0.000000268 -0.000001389 7 7 -0.000000137 0.000000449 0.000003656 8 7 0.000000116 -0.000001059 0.000005304 9 7 -0.000000307 0.000002235 -0.000000607 10 6 -0.000000033 0.000000097 0.000000154 11 6 0.000000133 -0.000000394 -0.000001580 12 6 0.000000217 -0.000001334 0.000001340 13 6 -0.000000071 0.000000456 0.000000239 14 6 -0.000000133 0.000001067 -0.000002732 15 6 0.000000234 -0.000001035 -0.000001717 16 6 0.000000172 -0.000000700 -0.000000075 17 6 -0.000000404 0.000001996 0.000000486 18 6 0.000000307 -0.000001201 -0.000001610 19 6 0.000000018 -0.000000396 -0.000000159 20 6 -0.000000414 0.000002361 0.000000565 21 6 0.000000109 -0.000001635 0.000003935 22 6 0.000000530 -0.000002777 -0.000002021 23 6 -0.000000194 0.000001148 0.000000258 24 6 0.000000135 -0.000000506 -0.000001390 25 6 -0.000000227 0.000000317 0.000005247 26 6 0.000000266 -0.000001364 -0.000001714 27 6 -0.000000147 0.000001085 -0.000000883 28 6 0.000000140 -0.000000655 -0.000001564 29 6 -0.000000198 0.000001798 -0.000000652 30 6 -0.000000028 0.000000939 -0.000001019 31 6 -0.000000561 0.000001539 -0.000000621 32 1 0.000000274 -0.000001303 -0.000001963 33 1 0.000000242 -0.000001429 0.000001411 34 1 0.000000382 -0.000002406 0.000001008 35 1 -0.000000295 0.000002001 -0.000002389 36 1 -0.000000214 0.000001545 -0.000002729 37 1 -0.000000024 0.000000685 -0.000003979 38 1 -0.000000329 0.000001540 0.000001812 39 1 -0.000000531 0.000002914 0.000000788 40 1 0.000000254 -0.000001331 -0.000000368 41 1 -0.000000643 0.000003550 0.000000848 42 1 0.000000424 -0.000002884 0.000003604 43 1 0.000000715 -0.000003771 -0.000002168 44 1 -0.000000359 0.000001216 0.000006085 45 1 0.000000514 -0.000002611 -0.000002046 46 1 -0.000000299 0.000001768 -0.000000728 47 1 0.000000263 -0.000001375 -0.000001665 48 1 -0.000000537 0.000003021 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000028 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 50 DE= -7.73D-12 DEPred=-6.33D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00207 0.00252 0.00347 0.00514 Eigenvalues --- 0.00590 0.00977 0.01311 0.01430 0.01489 Eigenvalues --- 0.01798 0.01875 0.01957 0.02051 0.02064 Eigenvalues --- 0.02124 0.02133 0.02158 0.02160 0.02173 Eigenvalues --- 0.02175 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02464 Eigenvalues --- 0.02506 0.02619 0.02911 0.03878 0.04831 Eigenvalues --- 0.04869 0.04933 0.05497 0.05597 0.05686 Eigenvalues --- 0.05810 0.05903 0.06235 0.06719 0.06908 Eigenvalues --- 0.07412 0.08109 0.08650 0.09336 0.12417 Eigenvalues --- 0.14617 0.14998 0.15663 0.15972 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16022 Eigenvalues --- 0.16025 0.16089 0.16115 0.16859 0.17222 Eigenvalues --- 0.18022 0.18746 0.20098 0.21943 0.22023 Eigenvalues --- 0.22653 0.22733 0.23356 0.23732 0.24130 Eigenvalues --- 0.24219 0.24555 0.24792 0.24946 0.25017 Eigenvalues --- 0.25073 0.25525 0.25877 0.26525 0.26729 Eigenvalues --- 0.27271 0.28360 0.29230 0.29663 0.30964 Eigenvalues --- 0.32171 0.32823 0.33515 0.34443 0.34504 Eigenvalues --- 0.34520 0.34543 0.34809 0.34975 0.35350 Eigenvalues --- 0.35397 0.35416 0.35438 0.35493 0.35545 Eigenvalues --- 0.35566 0.35621 0.35688 0.35961 0.36063 Eigenvalues --- 0.36332 0.41308 0.41814 0.42322 0.42394 Eigenvalues --- 0.42925 0.44128 0.44887 0.45438 0.46210 Eigenvalues --- 0.46597 0.47075 0.47368 0.47492 0.47671 Eigenvalues --- 0.48105 0.48680 0.49122 0.49893 0.51920 Eigenvalues --- 0.53077 0.54423 0.55710 0.56546 0.61069 Eigenvalues --- 0.63986 0.66946 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.35043906D-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: 0.29910 0.70090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 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1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 -0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 -0.00000 0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 -0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 -0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 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2.11042 A73 2.07346 0.00000 -0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 -0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 -0.00000 0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 A85 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 -0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D5 -2.80169 0.00000 -0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.187356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716871 2.570079 2 9 0 -3.569144 -1.124054 1.740370 3 9 0 -7.011471 -1.113607 -1.428655 4 8 0 -0.871650 0.275448 -1.264312 5 7 0 -2.122073 2.042587 0.714936 6 7 0 1.547888 -1.021098 0.236551 7 7 0 -1.813705 2.737690 -0.402145 8 7 0 -3.474258 3.765174 0.724607 9 7 0 8.648136 0.957579 -1.666387 10 6 0 -1.559277 -0.214783 -0.140716 11 6 0 -0.888223 -1.566555 0.262680 12 6 0 -1.431733 0.804093 1.016685 13 6 0 -3.037258 -0.461098 -0.474549 14 6 0 -0.806520 -2.523755 -0.929619 15 6 0 0.476516 -1.386713 0.873049 16 6 0 -3.968857 -0.899543 0.467968 17 6 0 -3.518352 -0.256795 -1.770157 18 6 0 2.650208 -0.972062 1.061018 19 6 0 -5.304775 -1.125917 0.179646 20 6 0 -4.850675 -0.470454 -2.111019 21 6 0 -3.113239 2.666940 1.370254 22 6 0 2.403007 -1.318231 2.367224 23 6 0 -5.723120 -0.901918 -1.123833 24 6 0 3.945441 -0.566071 0.496039 25 6 0 -2.654867 3.758622 -0.352596 26 6 0 5.122844 -0.581209 1.259914 27 6 0 4.015317 -0.150160 -0.842171 28 6 0 6.332346 -0.190420 0.709809 29 6 0 5.219931 0.242359 -1.403898 30 6 0 6.388331 0.225261 -0.629192 31 6 0 7.633880 0.628816 -1.201119 32 1 0 -1.530538 -2.010855 1.029095 33 1 0 -0.372762 1.027414 1.169518 34 1 0 -1.852055 0.410573 1.942030 35 1 0 -0.151249 -2.114452 -1.699840 36 1 0 -1.797560 -2.688143 -1.360250 37 1 0 -0.407125 -3.488987 -0.607523 38 1 0 -1.065084 1.231416 -1.326217 39 1 0 -2.813439 0.072278 -2.525208 40 1 0 -5.990429 -1.464586 0.947109 41 1 0 -5.210732 -0.308466 -3.120718 42 1 0 -3.527662 2.296565 2.297595 43 1 0 3.086168 -1.357581 3.203587 44 1 0 -2.668040 4.520427 -1.120078 45 1 0 5.101837 -0.905846 2.294922 46 1 0 3.106838 -0.138680 -1.433652 47 1 0 7.236272 -0.206959 1.309251 48 1 0 5.262435 0.563445 -2.439304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615395 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334425 8.720327 3.128544 4.804543 7 N 5.937187 4.752368 6.550037 2.773705 1.351343 8 N 7.162650 4.994530 6.399290 4.786184 2.189932 9 N 9.353059 12.853059 15.797773 9.552658 11.083562 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382709 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258192 9.978304 4.400787 5.655311 19 C 6.536404 2.334154 2.345122 4.868412 4.522780 20 C 7.405039 4.111290 2.355485 4.135930 4.663331 21 C 5.965112 3.836205 6.109226 4.205341 1.342262 22 C 1.712383 6.008098 10.152979 5.143078 5.873798 23 C 7.497424 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637323 11.138140 5.197245 6.608157 25 C 7.079313 5.390449 6.623935 4.017909 2.090041 26 C 4.703976 8.722166 12.439994 6.560452 7.724645 27 C 4.975927 8.071062 11.084325 4.923595 6.700767 28 C 6.078851 9.998662 13.545581 7.484099 8.744344 29 C 6.293704 9.434053 12.306359 6.093270 7.850816 30 C 6.767360 10.324088 13.490234 7.287882 8.805472 31 C 8.192129 11.714634 14.750394 8.513102 10.042342 32 H 2.768076 2.334148 6.073402 3.304698 4.108406 33 H 3.279243 3.895068 7.443584 2.595741 2.072996 34 H 3.419289 2.311741 6.348560 3.355604 2.059644 35 H 4.382084 4.949540 6.938147 2.533828 5.195793 36 H 4.783439 3.898554 5.446900 3.106345 5.176051 37 H 3.817939 4.593895 7.066405 3.849431 5.940391 38 H 5.212324 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854690 40 H 6.937726 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457060 42 H 5.872047 3.465957 6.136052 4.881240 2.131899 43 H 2.446990 6.818264 11.112133 6.188152 6.699276 44 H 8.012780 6.391738 7.120600 4.611688 3.131301 45 H 4.435237 8.691437 12.674401 7.053095 7.960810 46 H 4.906617 7.457487 10.165170 4.003566 6.059362 47 H 6.777928 10.852832 14.536724 8.520232 9.643251 48 H 7.117244 9.915347 12.429106 6.252243 8.165050 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954750 2.254490 0.000000 9 N 7.612480 10.687246 12.670906 0.000000 10 C 3.232174 2.974925 4.500666 10.387173 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580234 2.428534 3.609047 10.431979 1.547241 13 C 4.673631 3.425575 4.414784 11.831380 1.535104 14 C 3.026742 5.382885 7.028792 10.102130 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316391 4.697880 12.930308 2.577881 17 C 5.502529 3.707319 4.733078 12.227382 2.548493 18 C 1.377410 5.985785 7.750074 6.865667 4.442679 19 C 6.853701 5.239609 5.250766 14.227878 3.868017 20 C 6.837829 4.736625 5.279758 13.581416 3.844575 21 C 6.050869 2.198907 1.324127 12.266745 3.605851 22 C 2.315013 6.473064 7.942382 7.775021 4.817370 23 C 7.398136 5.389908 5.500533 14.501210 4.333159 24 C 2.454107 6.699950 8.594408 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718778 4.127126 26 C 3.744474 7.867226 9.648200 4.833093 6.837161 27 C 2.830261 6.520031 8.595252 4.834193 5.618924 28 C 4.879040 8.727452 10.574328 3.510996 7.937361 29 C 4.215602 7.530088 9.619235 3.511841 6.911025 30 C 5.072751 8.581215 10.565719 2.592061 7.974755 31 C 6.467488 9.713011 11.701961 1.163303 9.292483 32 H 3.329332 4.967626 6.101907 10.939955 2.143632 33 H 2.959008 2.733401 4.160835 9.456417 2.160460 34 H 4.064229 3.303346 3.920077 11.116379 2.194224 35 H 2.798589 5.290658 7.175677 9.320282 2.832340 36 H 4.064583 5.509799 6.985932 11.067862 2.767950 37 H 3.259603 6.386873 7.987786 10.143514 3.502252 38 H 3.787307 1.919167 4.053384 9.723032 1.934201 39 H 5.276737 3.551237 4.963412 11.527750 2.709451 40 H 7.584709 6.076564 5.807841 15.066015 4.730801 41 H 7.580108 5.311261 5.864845 13.992360 4.714054 42 H 6.404374 3.228132 2.152663 12.874630 4.015816 43 H 3.358992 7.333574 8.684880 7.746747 5.836995 44 H 7.093870 2.103204 2.150176 11.876370 4.960919 45 H 4.108617 8.268873 9.891093 5.633875 7.126033 46 H 2.449196 5.792172 7.950407 5.653489 4.842530 47 H 5.845616 9.669639 11.438317 3.493412 8.914267 48 H 4.844464 7.677833 9.828082 3.495098 7.240503 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451846 5.913233 4.280112 2.220857 19 C 4.439256 4.407497 2.451855 4.839289 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909164 2.534299 3.632312 6.128106 5.437431 22 C 3.914456 4.586223 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531314 24 C 4.941632 5.573367 7.050613 5.333494 3.584554 25 C 5.644210 3.478539 4.238765 6.574010 6.146726 26 C 6.172383 6.703782 8.343264 6.612481 4.731476 27 C 5.222219 5.834063 7.068992 5.375101 4.122397 28 C 7.364121 7.833527 9.448039 7.687365 5.979005 29 C 6.584770 7.100662 8.339048 6.647890 5.508026 30 C 7.546805 8.012325 9.451811 7.707998 6.309100 31 C 8.921244 9.334597 10.751232 9.014032 7.719610 32 H 1.094241 2.816710 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712856 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940810 6.407418 5.623994 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359824 6.873523 8.608870 6.922715 4.862772 46 H 4.569122 5.243242 6.226856 4.610532 3.714438 47 H 8.303688 8.731674 10.430338 8.664098 6.875783 48 H 7.047567 7.537483 8.590392 6.974393 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777036 4.309817 6.823143 4.539399 4.998118 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921370 7.806375 1.470258 9.272542 9.174832 25 C 4.909012 4.344958 7.247172 5.582474 5.079243 26 C 9.131678 9.162796 2.511226 10.497568 10.528368 27 C 8.125581 7.591356 2.482171 9.426576 8.962052 28 C 10.328413 10.158291 3.780536 11.686694 11.536699 29 C 9.446780 8.760188 3.762194 10.730761 10.120535 30 C 10.475700 9.983814 4.273635 11.798671 11.357600 31 C 11.821389 11.201802 5.702373 13.129904 12.565843 32 H 2.737750 3.855378 4.307986 3.968569 4.822495 33 H 4.139715 4.492841 3.626020 5.471877 5.749542 34 H 2.893114 4.123379 4.791475 4.169901 5.118118 35 H 4.555165 3.846195 4.095797 5.573913 4.995638 36 H 3.354996 3.006759 5.346972 4.136712 3.847506 37 H 4.532972 4.634491 4.297235 5.494607 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148590 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709082 4.802743 7.097825 4.399684 5.370534 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795695 4.895660 7.950369 6.365756 5.536673 45 H 9.252853 9.552685 2.745431 10.621695 10.892859 46 H 7.366174 6.634781 2.669534 8.621635 7.993178 47 H 11.257990 11.186920 4.656070 12.625306 12.564313 48 H 9.788223 8.844363 4.629661 11.017203 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076288 8.854081 0.000000 24 C 7.812911 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632906 7.936449 0.000000 26 C 8.854135 3.027681 11.109458 1.403571 9.051360 27 C 7.977919 3.776791 9.771471 1.403093 7.746588 28 C 9.890388 4.411200 12.214857 2.425722 9.873887 29 C 9.111325 4.959018 11.006279 2.426447 8.688026 30 C 10.011964 5.219548 12.173843 2.803580 9.712908 31 C 11.236836 6.624658 13.444649 4.232337 10.787678 32 H 4.950061 4.212256 4.841755 5.688400 6.038217 33 H 3.199774 3.826414 6.132546 4.651843 3.870960 34 H 2.647395 4.612495 5.109530 6.054394 4.137541 35 H 6.407853 4.868183 5.731298 4.899208 6.525042 36 H 6.153338 5.780613 4.319319 6.397739 6.581119 37 H 7.009286 4.632294 5.934585 5.357809 7.592442 38 H 3.677856 5.671849 5.127317 5.626450 3.140401 39 H 4.690072 7.285651 3.373301 7.430873 4.281883 40 H 5.052403 8.513984 2.162603 9.986607 6.332228 41 H 5.781120 9.439605 2.145292 9.847984 5.544019 42 H 1.081150 6.945821 5.172669 8.202900 3.150063 43 H 7.615151 1.080629 9.825363 2.948839 8.472394 44 H 3.136139 8.483320 6.223774 8.498377 1.081456 45 H 9.005959 2.731112 11.351987 2.165336 9.430434 46 H 7.377177 4.041457 8.868296 2.147004 7.039523 47 H 10.741294 5.070965 13.204118 3.408790 10.785277 48 H 9.438714 5.900825 11.160653 3.409767 8.789037 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141688 8.077182 7.520988 8.393963 33 H 5.726912 4.968783 6.830294 6.206206 7.042100 34 H 7.078004 6.518608 8.298432 7.825376 8.634204 35 H 6.239153 4.685543 7.179506 5.872965 7.027563 36 H 7.693921 6.363906 8.753235 7.604928 8.719586 37 H 6.520970 5.546243 7.618161 6.798597 7.744309 38 H 6.947240 5.287110 7.803140 6.362836 7.553250 39 H 8.816960 7.036618 9.704623 8.113032 9.396321 40 H 11.152715 10.249107 12.390746 11.580720 12.592617 41 H 11.227070 9.504568 12.162627 10.585349 11.875640 42 H 9.175491 8.528841 10.292032 9.718086 10.544350 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611916 8.158362 10.322185 8.977890 10.035301 45 H 1.084930 3.404840 2.130392 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359731 3.254420 0.000000 34 H 9.995498 2.607708 1.779207 0.000000 35 H 8.269369 3.059453 4.260705 4.746758 0.000000 36 H 9.998980 2.497796 4.715415 4.528803 1.776171 37 H 9.053530 2.474964 4.853549 4.877972 1.774253 38 H 8.720708 4.034410 2.598003 3.460425 3.488485 39 H 10.545587 4.314898 4.529921 4.582021 3.542637 40 H 13.950592 4.493969 6.149611 4.651046 6.443966 41 H 13.021037 5.801974 6.602776 6.117936 5.556874 42 H 11.815346 4.914414 3.582834 2.547754 6.843737 43 H 6.635426 5.144819 4.667958 5.394807 5.924299 44 H 11.012754 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841913 5.913989 7.086192 6.709230 46 H 4.597525 5.574532 4.499320 6.023912 3.819641 47 H 2.675549 8.954859 7.709773 9.131235 8.201746 48 H 2.676028 8.049924 6.707779 8.356759 6.084892 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163710 4.706428 2.416180 0.000000 40 H 4.939752 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420311 7.186799 4.508974 5.358825 4.694176 43 H 6.815409 5.592008 6.667453 8.346792 9.353489 44 H 7.264908 8.338174 3.664635 4.667072 7.150658 45 H 8.008655 6.741326 7.464011 9.318904 11.187813 46 H 5.527953 4.924934 4.392452 6.023759 9.496647 47 H 9.741285 8.536232 8.827635 10.760006 13.291291 48 H 7.847337 7.205659 6.459307 8.091252 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243158 0.000000 43 H 10.485038 7.610279 0.000000 44 H 5.812576 4.167134 9.292791 0.000000 45 H 11.663409 9.204548 2.256692 10.073612 0.000000 46 H 8.488638 7.991822 4.794802 7.426629 4.297770 47 H 13.212223 11.095348 4.704870 11.240339 2.452713 48 H 10.531465 10.134482 6.345761 8.960496 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796341256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000586 -0.000003070 -0.000002220 2 9 0.000000402 -0.000002192 -0.000000530 3 9 -0.000000281 0.000001470 0.000000265 4 8 -0.000000320 0.000001457 0.000000605 5 7 0.000000136 -0.000000863 0.000002846 6 7 0.000000047 -0.000000238 -0.000001513 7 7 -0.000000294 0.000000298 0.000003955 8 7 -0.000000094 -0.000000795 0.000005380 9 7 -0.000000350 0.000002236 -0.000000585 10 6 -0.000000014 0.000000082 0.000000202 11 6 0.000000069 -0.000000296 -0.000001544 12 6 0.000000128 -0.000001168 0.000001446 13 6 -0.000000119 0.000000455 0.000000113 14 6 -0.000000098 0.000001047 -0.000002741 15 6 0.000000232 -0.000001147 -0.000001554 16 6 0.000000113 -0.000000719 -0.000000102 17 6 -0.000000305 0.000001967 0.000000623 18 6 0.000000182 -0.000001242 -0.000001608 19 6 0.000000166 -0.000000391 -0.000000036 20 6 -0.000000451 0.000002354 0.000000565 21 6 0.000000402 -0.000002017 0.000004037 22 6 0.000000561 -0.000002820 -0.000001885 23 6 -0.000000227 0.000001183 0.000000159 24 6 0.000000127 -0.000000492 -0.000001422 25 6 -0.000000028 0.000000263 0.000004998 26 6 0.000000396 -0.000001404 -0.000001572 27 6 -0.000000167 0.000001143 -0.000001068 28 6 0.000000207 -0.000000685 -0.000001485 29 6 -0.000000257 0.000001811 -0.000000686 30 6 -0.000000115 0.000000938 -0.000001014 31 6 -0.000000370 0.000001586 -0.000000703 32 1 0.000000272 -0.000001273 -0.000002008 33 1 0.000000170 -0.000001434 0.000001417 34 1 0.000000424 -0.000002403 0.000000969 35 1 -0.000000294 0.000002005 -0.000002391 36 1 -0.000000197 0.000001557 -0.000002715 37 1 -0.000000031 0.000000702 -0.000003970 38 1 -0.000000285 0.000001499 0.000001786 39 1 -0.000000535 0.000002889 0.000000788 40 1 0.000000218 -0.000001328 -0.000000388 41 1 -0.000000654 0.000003551 0.000000825 42 1 0.000000405 -0.000002850 0.000003598 43 1 0.000000730 -0.000003749 -0.000002157 44 1 -0.000000383 0.000001275 0.000006041 45 1 0.000000496 -0.000002636 -0.000002060 46 1 -0.000000307 0.000001787 -0.000000687 47 1 0.000000265 -0.000001397 -0.000001662 48 1 -0.000000557 0.000003055 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001650 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 0.000000041 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 51 DE= 1.05D-11 DEPred=-5.19D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00242 0.00293 0.00341 0.00513 Eigenvalues --- 0.00597 0.00978 0.01306 0.01437 0.01485 Eigenvalues --- 0.01797 0.01881 0.01955 0.02051 0.02064 Eigenvalues --- 0.02124 0.02132 0.02157 0.02162 0.02173 Eigenvalues --- 0.02175 0.02188 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02459 Eigenvalues --- 0.02505 0.02617 0.02905 0.03881 0.04792 Eigenvalues --- 0.04819 0.04913 0.05496 0.05595 0.05685 Eigenvalues --- 0.05800 0.05895 0.06228 0.06715 0.06896 Eigenvalues --- 0.07410 0.08111 0.08644 0.09333 0.12416 Eigenvalues --- 0.14593 0.14912 0.15667 0.15974 0.15999 Eigenvalues --- 0.16002 0.16005 0.16005 0.16010 0.16019 Eigenvalues --- 0.16024 0.16090 0.16113 0.16897 0.17218 Eigenvalues --- 0.17991 0.18704 0.20076 0.21847 0.21993 Eigenvalues --- 0.22626 0.22730 0.23366 0.23732 0.24129 Eigenvalues --- 0.24186 0.24567 0.24799 0.24943 0.25017 Eigenvalues --- 0.25071 0.25527 0.25876 0.26554 0.26713 Eigenvalues --- 0.27265 0.28337 0.29209 0.29643 0.30897 Eigenvalues --- 0.32110 0.32831 0.33533 0.34443 0.34500 Eigenvalues --- 0.34518 0.34540 0.34812 0.35000 0.35368 Eigenvalues --- 0.35395 0.35414 0.35441 0.35489 0.35540 Eigenvalues --- 0.35562 0.35617 0.35720 0.35976 0.36064 Eigenvalues --- 0.36349 0.41308 0.41844 0.42249 0.42385 Eigenvalues --- 0.42937 0.43987 0.44921 0.45423 0.46227 Eigenvalues --- 0.46582 0.46868 0.47377 0.47515 0.47679 Eigenvalues --- 0.48092 0.48702 0.48823 0.49913 0.51913 Eigenvalues --- 0.53050 0.54300 0.55717 0.56537 0.61029 Eigenvalues --- 0.63982 0.66995 1.26243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.97074226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42308 0.57692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90495 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.080648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716901 2.570072 2 9 0 -3.569139 -1.124041 1.740378 3 9 0 -7.011482 -1.113595 -1.428630 4 8 0 -0.871653 0.275429 -1.264327 5 7 0 -2.122055 2.042586 0.714920 6 7 0 1.547884 -1.021105 0.236550 7 7 0 -1.813693 2.737679 -0.402169 8 7 0 -3.474223 3.765186 0.724594 9 7 0 8.648122 0.957627 -1.666365 10 6 0 -1.559276 -0.214792 -0.140724 11 6 0 -0.888227 -1.566565 0.262676 12 6 0 -1.431720 0.804090 1.016671 13 6 0 -3.037260 -0.461101 -0.474549 14 6 0 -0.806527 -2.523769 -0.929620 15 6 0 0.476512 -1.386727 0.873045 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518359 -0.256806 -1.770155 18 6 0 2.650203 -0.972074 1.061017 19 6 0 -5.304777 -1.125904 0.179663 20 6 0 -4.850685 -0.470459 -2.111009 21 6 0 -3.113207 2.666953 1.370245 22 6 0 2.403004 -1.318256 2.367220 23 6 0 -5.723128 -0.901912 -1.123816 24 6 0 3.945435 -0.566072 0.496042 25 6 0 -2.654844 3.758620 -0.352618 26 6 0 5.122840 -0.581225 1.259914 27 6 0 4.015307 -0.150135 -0.842160 28 6 0 6.332340 -0.190423 0.709813 29 6 0 5.219920 0.242397 -1.403882 30 6 0 6.388321 0.225284 -0.629180 31 6 0 7.633868 0.628853 -1.201101 32 1 0 -1.530544 -2.010861 1.029091 33 1 0 -0.372747 1.027405 1.169497 34 1 0 -1.852040 0.410577 1.942020 35 1 0 -0.151253 -2.114471 -1.699842 36 1 0 -1.797567 -2.688152 -1.360253 37 1 0 -0.407138 -3.489001 -0.607522 38 1 0 -1.065083 1.231398 -1.326236 39 1 0 -2.813448 0.072258 -2.525212 40 1 0 -5.990430 -1.464564 0.947131 41 1 0 -5.210746 -0.308477 -3.120707 42 1 0 -3.527624 2.296588 2.297593 43 1 0 3.086166 -1.357611 3.203582 44 1 0 -2.668018 4.520418 -1.120105 45 1 0 5.101836 -0.905883 2.294915 46 1 0 3.106826 -0.138644 -1.433638 47 1 0 7.236268 -0.206973 1.309253 48 1 0 5.262420 0.563503 -2.439281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081775 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334418 8.720327 3.128544 4.804528 7 N 5.937203 4.752365 6.550034 2.773703 1.351343 8 N 7.162662 4.994534 6.399303 4.786187 2.189932 9 N 9.353059 12.853043 15.797774 9.552651 11.083518 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089028 6.382715 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305548 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662303 18 C 2.538212 6.258182 9.978303 4.400790 5.655299 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836210 6.109238 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143087 5.873799 23 C 7.497421 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637311 11.138140 5.197245 6.608134 25 C 7.079328 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722155 12.439994 6.560456 7.724630 27 C 4.975927 8.071048 11.084326 4.923587 6.700727 28 C 6.078851 9.998649 13.545581 7.484100 8.744321 29 C 6.293703 9.434038 12.306360 6.093260 7.850770 30 C 6.767360 10.324073 13.490235 7.287877 8.805436 31 C 8.192128 11.714619 14.750395 8.513095 10.042301 32 H 2.768075 2.334148 6.073397 3.304698 4.108408 33 H 3.279260 3.895067 7.443584 2.595742 2.072996 34 H 3.419297 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949546 6.938159 2.533825 5.195792 36 H 4.783434 3.898566 5.446908 3.106338 5.176052 37 H 3.817928 4.593900 7.066408 3.849429 5.940391 38 H 5.212338 4.606789 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457063 42 H 5.872053 3.465965 6.136070 4.881244 2.131899 43 H 2.446991 6.818255 11.112129 6.188162 6.699279 44 H 8.012795 6.391737 7.120602 4.611688 3.131302 45 H 4.435237 8.691428 12.674400 7.053104 7.960808 46 H 4.906616 7.457472 10.165171 4.003550 6.059312 47 H 6.777928 10.852820 14.536724 8.520235 9.643234 48 H 7.117244 9.915331 12.429109 6.252228 8.164995 6 7 8 9 10 6 N 0.000000 7 N 5.082972 0.000000 8 N 6.954734 2.254490 0.000000 9 N 7.612480 10.687205 12.670845 0.000000 10 C 3.232169 2.974923 4.500670 10.387161 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580218 2.428534 3.609047 10.431945 1.547241 13 C 4.673629 3.425573 4.414792 11.831373 1.535104 14 C 3.026748 5.382881 7.028796 10.102144 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522930 4.316388 4.697887 12.930299 2.577881 17 C 5.502529 3.707318 4.733090 12.227382 2.548493 18 C 1.377410 5.985779 7.750059 6.865667 4.442676 19 C 6.853698 5.239606 5.250776 14.227872 3.868017 20 C 6.837830 4.736623 5.279771 13.581419 3.844575 21 C 6.050851 2.198907 1.324127 12.266689 3.605854 22 C 2.315013 6.473072 7.942380 7.775021 4.817373 23 C 7.398136 5.389905 5.500546 14.501210 4.333159 24 C 2.454108 6.699933 8.594379 5.395640 5.552541 25 C 6.391854 1.323749 1.353444 11.718726 4.127126 26 C 3.744474 7.867219 9.648178 4.833093 6.837158 27 C 2.830262 6.519993 8.595203 4.834193 5.618912 28 C 4.879040 8.727436 10.574296 3.510996 7.937355 29 C 4.215602 7.530044 9.619177 3.511841 6.911011 30 C 5.072752 8.581183 10.565670 2.592061 7.974745 31 C 6.467488 9.712973 11.701905 1.163303 9.292472 32 H 3.329333 4.967626 6.101912 10.939957 2.143632 33 H 2.958987 2.733404 4.160833 9.456377 2.160460 34 H 4.064212 3.303346 3.920077 11.116345 2.194224 35 H 2.798594 5.290654 7.175680 9.320296 2.832341 36 H 4.064587 5.509793 6.985938 11.067875 2.767949 37 H 3.259614 6.386870 7.987789 10.143539 3.502252 38 H 3.787303 1.919166 4.053386 9.723014 1.934201 39 H 5.276740 3.551237 4.963424 11.527753 2.709451 40 H 7.584705 6.076560 5.807849 15.066007 4.730802 41 H 7.580111 5.311260 5.864860 13.992368 4.714054 42 H 6.404355 3.228132 2.152663 12.874571 4.015821 43 H 3.358992 7.333584 8.684879 7.746746 5.836998 44 H 7.093858 2.103204 2.150176 11.876318 4.960919 45 H 4.108616 8.268878 9.891086 5.633875 7.126034 46 H 2.449197 5.792121 7.950350 5.653489 4.842513 47 H 5.845615 9.669629 11.438291 3.493412 8.914263 48 H 4.844464 7.677776 9.828011 3.495099 7.240486 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819913 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451834 5.913230 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839296 5.828561 20 C 4.747304 4.805848 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632321 6.128111 5.437427 22 C 3.914456 4.586223 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180839 6.531312 24 C 4.941633 5.573347 7.050610 5.333501 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172383 6.703769 8.343262 6.612483 4.731476 27 C 5.222220 5.834030 7.068985 5.375116 4.122397 28 C 7.364121 7.833508 9.448036 7.687371 5.979005 29 C 6.584771 7.100626 8.339040 6.647906 5.508026 30 C 7.546806 8.012296 9.451805 7.708009 6.309100 31 C 8.921244 9.334565 10.751226 9.014045 7.719610 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129723 35 H 2.166750 4.187724 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750725 39 H 3.763580 3.871651 2.130677 3.648698 4.949811 40 H 5.148918 5.092490 3.427728 5.613996 6.467835 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940822 6.407426 5.623989 43 H 4.948574 5.465054 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982484 45 H 6.359824 6.873520 8.608870 6.922712 4.862772 46 H 4.569123 5.243202 6.226847 4.610552 3.714438 47 H 8.303688 8.731659 10.430336 8.664102 6.875783 48 H 7.047568 7.537440 8.590383 6.974414 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385299 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777044 4.309828 6.823125 4.539408 4.998131 22 C 6.662061 7.301170 1.373723 8.014506 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806376 1.470258 9.272537 9.174834 25 C 4.909013 4.344963 7.247162 5.582476 5.079248 26 C 9.131672 9.162799 2.511226 10.497563 10.528371 27 C 8.125573 7.591356 2.482171 9.426570 8.962053 28 C 10.328406 10.158293 3.780536 11.686688 11.536702 29 C 9.446770 8.760187 3.762194 10.730755 10.120537 30 C 10.475691 9.983814 4.273635 11.798665 11.357602 31 C 11.821379 11.201802 5.702373 13.129898 12.565846 32 H 2.737748 3.855372 4.307987 3.968566 4.822489 33 H 4.139714 4.492842 3.626005 5.471877 5.749543 34 H 2.893114 4.123379 4.791460 4.169900 5.118118 35 H 4.555173 3.846202 4.095799 5.573923 4.995647 36 H 3.355007 3.006757 5.346975 4.136723 3.847508 37 H 4.532976 4.634490 4.297241 5.494612 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709095 4.802757 7.097804 4.399700 5.370551 43 H 7.580680 8.340837 2.220200 8.922202 9.592992 44 H 5.795695 4.895663 7.950361 6.365757 5.536676 45 H 9.252849 9.552689 2.745431 10.621691 10.892862 46 H 7.366165 6.634778 2.669534 8.621630 7.993179 47 H 11.257984 11.186923 4.656070 12.625301 12.564316 48 H 9.788212 8.844361 4.629661 11.017197 10.171122 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076300 8.854078 0.000000 24 C 7.812881 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632909 7.936427 0.000000 26 C 8.854113 3.027681 11.109457 1.403571 9.051347 27 C 7.977872 3.776790 9.771470 1.403093 7.746544 28 C 9.890356 4.411200 12.214857 2.425722 9.873864 29 C 9.111271 4.959018 11.006279 2.426447 8.687974 30 C 10.011917 5.219548 12.173842 2.803580 9.712867 31 C 11.236783 6.624657 13.444648 4.232337 10.787630 32 H 4.950066 4.212255 4.841749 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651818 3.870960 34 H 2.647395 4.612490 5.109530 6.054372 4.137541 35 H 6.407856 4.868180 5.731308 4.899214 6.525042 36 H 6.153347 5.780611 4.319326 6.397744 6.581118 37 H 7.009290 4.632291 5.934588 5.357823 7.592442 38 H 3.677858 5.671859 5.127316 5.626446 3.140401 39 H 4.690083 7.285656 3.373301 7.430877 4.281889 40 H 5.052412 8.513976 2.162603 9.986600 6.332229 41 H 5.781133 9.439607 2.145292 9.847988 5.544026 42 H 1.081150 6.945811 5.172686 8.202867 3.150063 43 H 7.615147 1.080629 9.825359 2.948839 8.472400 44 H 3.136140 8.483326 6.223775 8.498358 1.081456 45 H 9.005949 2.731112 11.351986 2.165336 9.430435 46 H 7.377123 4.041456 8.868295 2.147004 7.039468 47 H 10.741267 5.070965 13.204117 3.408790 10.785261 48 H 9.438650 5.900825 11.160652 3.409767 8.788971 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077183 7.520990 8.393964 33 H 5.726897 4.968741 6.830272 6.206162 7.042065 34 H 7.077987 6.518575 8.298411 7.825341 8.634174 35 H 6.239155 4.685558 7.179511 5.872981 7.027574 36 H 7.693923 6.363919 8.753240 7.604942 8.719596 37 H 6.520977 5.546270 7.618173 6.798625 7.744330 38 H 6.947242 5.287091 7.803137 6.362815 7.553237 39 H 8.816965 7.036620 9.704629 8.113034 9.396324 40 H 11.152708 10.249100 12.390739 11.580713 12.592610 41 H 11.227076 9.504573 12.162634 10.585354 11.875646 42 H 9.175463 8.528793 10.291995 9.718031 10.544300 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611906 8.158319 10.322165 8.977837 10.035261 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359693 3.254423 0.000000 34 H 9.995465 2.607711 1.779207 0.000000 35 H 8.269382 3.059453 4.260699 4.746757 0.000000 36 H 9.998991 2.497797 4.715413 4.528807 1.776171 37 H 9.053554 2.474963 4.853546 4.877972 1.774253 38 H 8.720692 4.034410 2.598005 3.460426 3.488482 39 H 10.545590 4.314893 4.529923 4.582021 3.542640 40 H 13.950584 4.493967 6.149611 4.651045 6.443976 41 H 13.021044 5.801967 6.602777 6.117936 5.556882 42 H 11.815291 4.914422 3.582830 2.547754 6.843742 43 H 6.635425 5.144818 4.667963 5.394804 5.924295 44 H 11.012707 6.969254 4.765679 5.189723 7.119829 45 H 4.581345 6.841912 5.913986 7.086184 6.709226 46 H 4.597525 5.574535 4.499268 6.023875 3.819664 47 H 2.675549 8.954859 7.709756 9.131217 8.201748 48 H 2.676028 8.049927 6.707727 8.356718 6.084913 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987551 4.819919 0.000000 39 H 3.163702 4.706425 2.416180 0.000000 40 H 4.939765 6.139091 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420324 7.186805 4.508977 5.358837 4.694191 43 H 6.815407 5.592004 6.667465 8.346798 9.353480 44 H 7.264905 8.338173 3.664634 4.667076 7.150657 45 H 8.008652 6.741324 7.464021 9.318911 11.187807 46 H 5.527970 4.924968 4.392423 6.023758 9.496641 47 H 9.741288 8.536240 8.827636 10.760013 13.291283 48 H 7.847356 7.205694 6.459276 8.091251 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243176 0.000000 43 H 10.485039 7.610269 0.000000 44 H 5.812581 4.167134 9.292800 0.000000 45 H 11.663413 9.204532 2.256693 10.073617 0.000000 46 H 8.488642 7.991769 4.794801 7.426573 4.297770 47 H 13.212229 11.095315 4.704870 11.240325 2.452714 48 H 10.531471 10.134418 6.345760 8.960427 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800350218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1633 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000594 -0.000003079 -0.000002082 2 9 0.000000397 -0.000002216 -0.000000460 3 9 -0.000000268 0.000001478 0.000000251 4 8 -0.000000258 0.000001455 0.000000626 5 7 0.000000070 -0.000000944 0.000003024 6 7 0.000000075 -0.000000282 -0.000001444 7 7 -0.000000121 0.000000417 0.000003769 8 7 0.000000038 -0.000001035 0.000005348 9 7 -0.000000372 0.000002208 -0.000000582 10 6 -0.000000044 0.000000110 0.000000181 11 6 0.000000112 -0.000000390 -0.000001581 12 6 0.000000211 -0.000001290 0.000001360 13 6 -0.000000097 0.000000446 0.000000197 14 6 -0.000000126 0.000001060 -0.000002742 15 6 0.000000220 -0.000001023 -0.000001664 16 6 0.000000131 -0.000000680 -0.000000189 17 6 -0.000000354 0.000001990 0.000000561 18 6 0.000000269 -0.000001222 -0.000001607 19 6 0.000000070 -0.000000398 -0.000000123 20 6 -0.000000418 0.000002360 0.000000565 21 6 0.000000205 -0.000001737 0.000003923 22 6 0.000000529 -0.000002765 -0.000001973 23 6 -0.000000211 0.000001138 0.000000265 24 6 0.000000115 -0.000000505 -0.000001397 25 6 -0.000000200 0.000000339 0.000005158 26 6 0.000000301 -0.000001376 -0.000001660 27 6 -0.000000181 0.000001099 -0.000000938 28 6 0.000000151 -0.000000678 -0.000001494 29 6 -0.000000270 0.000001797 -0.000000681 30 6 -0.000000093 0.000000917 -0.000000986 31 6 -0.000000321 0.000001618 -0.000000724 32 1 0.000000287 -0.000001299 -0.000001969 33 1 0.000000226 -0.000001438 0.000001413 34 1 0.000000401 -0.000002390 0.000000978 35 1 -0.000000297 0.000001999 -0.000002386 36 1 -0.000000202 0.000001546 -0.000002724 37 1 -0.000000025 0.000000686 -0.000003977 38 1 -0.000000324 0.000001532 0.000001802 39 1 -0.000000536 0.000002918 0.000000790 40 1 0.000000248 -0.000001333 -0.000000380 41 1 -0.000000653 0.000003554 0.000000833 42 1 0.000000424 -0.000002867 0.000003575 43 1 0.000000718 -0.000003765 -0.000002168 44 1 -0.000000363 0.000001237 0.000006072 45 1 0.000000507 -0.000002619 -0.000002047 46 1 -0.000000301 0.000001774 -0.000000715 47 1 0.000000276 -0.000001385 -0.000001663 48 1 -0.000000537 0.000003033 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 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 0.000000060 RMS 0.000000015 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 52 DE= -4.59D-11 DEPred=-1.08D-11 R= 4.25D+00 Trust test= 4.25D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00204 0.00243 0.00349 0.00510 Eigenvalues --- 0.00591 0.00978 0.01306 0.01432 0.01491 Eigenvalues --- 0.01798 0.01885 0.01953 0.02052 0.02064 Eigenvalues --- 0.02124 0.02132 0.02158 0.02161 0.02173 Eigenvalues --- 0.02176 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02462 Eigenvalues --- 0.02506 0.02626 0.02915 0.03881 0.04843 Eigenvalues --- 0.04858 0.04935 0.05498 0.05600 0.05687 Eigenvalues --- 0.05812 0.05903 0.06233 0.06725 0.06908 Eigenvalues --- 0.07414 0.08138 0.08657 0.09342 0.12413 Eigenvalues --- 0.14675 0.15102 0.15717 0.15973 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16019 Eigenvalues --- 0.16025 0.16092 0.16114 0.16890 0.17281 Eigenvalues --- 0.18031 0.18786 0.20069 0.21971 0.22089 Eigenvalues --- 0.22717 0.22768 0.23372 0.23759 0.24127 Eigenvalues --- 0.24223 0.24573 0.24787 0.24952 0.25015 Eigenvalues --- 0.25079 0.25521 0.25876 0.26621 0.26734 Eigenvalues --- 0.27298 0.28401 0.29205 0.29685 0.31040 Eigenvalues --- 0.32216 0.32876 0.33519 0.34444 0.34513 Eigenvalues --- 0.34521 0.34547 0.34805 0.35004 0.35360 Eigenvalues --- 0.35397 0.35419 0.35449 0.35494 0.35543 Eigenvalues --- 0.35572 0.35621 0.35718 0.35978 0.36066 Eigenvalues --- 0.36323 0.41320 0.41864 0.42357 0.42458 Eigenvalues --- 0.42935 0.44278 0.44922 0.45444 0.46229 Eigenvalues --- 0.46611 0.47105 0.47378 0.47505 0.47716 Eigenvalues --- 0.48087 0.48708 0.49155 0.49946 0.52040 Eigenvalues --- 0.53074 0.54447 0.55739 0.56559 0.61034 Eigenvalues --- 0.63995 0.66958 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.22826263D-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: 0.82005 0.17995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 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0.00038 D114 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.173264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716875 2.570079 2 9 0 -3.569144 -1.124050 1.740372 3 9 0 -7.011473 -1.113606 -1.428649 4 8 0 -0.871650 0.275442 -1.264316 5 7 0 -2.122070 2.042587 0.714931 6 7 0 1.547887 -1.021100 0.236551 7 7 0 -1.813703 2.737687 -0.402152 8 7 0 -3.474250 3.765177 0.724601 9 7 0 8.648132 0.957590 -1.666382 10 6 0 -1.559277 -0.214785 -0.140718 11 6 0 -0.888224 -1.566557 0.262680 12 6 0 -1.431730 0.804093 1.016682 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806522 -2.523759 -0.929617 15 6 0 0.476515 -1.386715 0.873050 16 6 0 -3.968857 -0.899541 0.467970 17 6 0 -3.518353 -0.256799 -1.770156 18 6 0 2.650207 -0.972064 1.061018 19 6 0 -5.304775 -1.125915 0.179650 20 6 0 -4.850676 -0.470457 -2.111017 21 6 0 -3.113233 2.666944 1.370250 22 6 0 2.403007 -1.318234 2.367224 23 6 0 -5.723122 -0.901919 -1.123830 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654862 3.758621 -0.352604 26 6 0 5.122845 -0.581222 1.259911 27 6 0 4.015313 -0.150145 -0.842165 28 6 0 6.332346 -0.190430 0.709807 29 6 0 5.219927 0.242377 -1.403891 30 6 0 6.388329 0.225266 -0.629189 31 6 0 7.633877 0.628824 -1.201115 32 1 0 -1.530539 -2.010856 1.029096 33 1 0 -0.372759 1.027414 1.169513 34 1 0 -1.852052 0.410576 1.942027 35 1 0 -0.151250 -2.114458 -1.699839 36 1 0 -1.797562 -2.688146 -1.360248 37 1 0 -0.407128 -3.488990 -0.607520 38 1 0 -1.065084 1.231411 -1.326222 39 1 0 -2.813440 0.072271 -2.525209 40 1 0 -5.990429 -1.464581 0.947114 41 1 0 -5.210734 -0.308472 -3.120716 42 1 0 -3.527654 2.296572 2.297593 43 1 0 3.086168 -1.357584 3.203587 44 1 0 -2.668035 4.520424 -1.120088 45 1 0 5.101841 -0.905872 2.294915 46 1 0 3.106832 -0.138655 -1.433643 47 1 0 7.236275 -0.206979 1.309246 48 1 0 5.262428 0.563475 -2.439293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081765 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334424 8.720327 3.128544 4.804540 7 N 5.937190 4.752368 6.550037 2.773705 1.351343 8 N 7.162653 4.994531 6.399294 4.786185 2.189932 9 N 9.353059 12.853055 15.797773 9.552657 11.083552 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089022 6.382710 2.819892 5.028590 15 C 1.750357 4.145913 7.838519 3.024673 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258190 9.978304 4.400787 5.655309 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965114 3.836206 6.109229 4.205342 1.342262 22 C 1.712383 6.008097 10.152978 5.143079 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637321 11.138140 5.197245 6.608152 25 C 7.079316 5.390449 6.623937 4.017910 2.090041 26 C 4.703976 8.722166 12.439995 6.560455 7.724647 27 C 4.975927 8.071058 11.084324 4.923591 6.700753 28 C 6.078851 9.998661 13.545581 7.484101 8.744343 29 C 6.293704 9.434049 12.306358 6.093266 7.850801 30 C 6.767360 10.324085 13.490234 7.287880 8.805464 31 C 8.192128 11.714631 14.750394 8.513100 10.042333 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279246 3.895068 7.443584 2.595741 2.072995 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949541 6.938149 2.533827 5.195793 36 H 4.783438 3.898557 5.446901 3.106344 5.176052 37 H 3.817936 4.593896 7.066405 3.849431 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937725 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465959 6.136056 4.881241 2.131899 43 H 2.446991 6.818263 11.112133 6.188154 6.699276 44 H 8.012783 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691438 12.674402 7.053100 7.960819 46 H 4.906616 7.457481 10.165169 4.003557 6.059340 47 H 6.777928 10.852832 14.536725 8.520235 9.643255 48 H 7.117244 9.915342 12.429105 6.252236 8.165029 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687236 12.670892 0.000000 10 C 3.232173 2.974924 4.500667 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431971 1.547241 13 C 4.673631 3.425575 4.414786 11.831378 1.535104 14 C 3.026743 5.382884 7.028793 10.102133 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930306 2.577881 17 C 5.502528 3.707320 4.733081 12.227382 2.548493 18 C 1.377410 5.985784 7.750071 6.865667 4.442678 19 C 6.853700 5.239609 5.250769 14.227876 3.868017 20 C 6.837829 4.736625 5.279761 13.581416 3.844575 21 C 6.050865 2.198907 1.324127 12.266732 3.605851 22 C 2.315013 6.473066 7.942382 7.775021 4.817371 23 C 7.398136 5.389908 5.500536 14.501210 4.333159 24 C 2.454108 6.699947 8.594402 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718766 4.127126 26 C 3.744473 7.867230 9.648202 4.833093 6.837162 27 C 2.830262 6.520016 8.595235 4.834193 5.618919 28 C 4.879040 8.727453 10.574327 3.510996 7.937361 29 C 4.215602 7.530072 9.619216 3.511841 6.911020 30 C 5.072752 8.581207 10.565708 2.592061 7.974753 31 C 6.467488 9.713002 11.701948 1.163303 9.292480 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959004 2.733402 4.160835 9.456408 2.160460 34 H 4.064226 3.303346 3.920077 11.116372 2.194224 35 H 2.798590 5.290657 7.175677 9.320285 2.832340 36 H 4.064584 5.509798 6.985933 11.067865 2.767950 37 H 3.259605 6.386872 7.987786 10.143520 3.502252 38 H 3.787306 1.919167 4.053385 9.723027 1.934201 39 H 5.276737 3.551238 4.963415 11.527750 2.709451 40 H 7.584708 6.076563 5.807843 15.066014 4.730801 41 H 7.580108 5.311261 5.864849 13.992361 4.714054 42 H 6.404370 3.228132 2.152663 12.874617 4.015817 43 H 3.358992 7.333575 8.684880 7.746746 5.836995 44 H 7.093867 2.103204 2.150176 11.876357 4.960919 45 H 4.108616 8.268883 9.891103 5.633875 7.126036 46 H 2.449197 5.792148 7.950381 5.653489 4.842522 47 H 5.845615 9.669645 11.438321 3.493412 8.914268 48 H 4.844464 7.677810 9.828055 3.495098 7.240497 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839290 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586224 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573363 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172382 6.703784 8.343265 6.612479 4.731476 27 C 5.222220 5.834052 7.068988 5.375108 4.122397 28 C 7.364121 7.833526 9.448040 7.687364 5.979005 29 C 6.584771 7.100650 8.339044 6.647896 5.508026 30 C 7.546806 8.012319 9.451809 7.708000 6.309100 31 C 8.921244 9.334590 10.751231 9.014035 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746535 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940813 6.407420 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873529 8.608873 6.922709 4.862771 46 H 4.569123 5.243225 6.226851 4.610542 3.714438 47 H 8.303687 8.731676 10.430340 8.664095 6.875783 48 H 7.047568 7.537467 8.590388 6.974402 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777038 4.309820 6.823140 4.539401 4.998121 22 C 6.662065 7.301168 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806375 1.470258 9.272541 9.174832 25 C 4.909012 4.344960 7.247170 5.582475 5.079244 26 C 9.131678 9.162798 2.511226 10.497568 10.528369 27 C 8.125578 7.591355 2.482171 9.426573 8.962051 28 C 10.328413 10.158292 3.780536 11.686693 11.536701 29 C 9.446777 8.760186 3.762194 10.730759 10.120534 30 C 10.475698 9.983813 4.273635 11.798669 11.357600 31 C 11.821386 11.201802 5.702373 13.129903 12.565843 32 H 2.737750 3.855376 4.307986 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749542 34 H 2.893114 4.123379 4.791472 4.169901 5.118118 35 H 4.555166 3.846196 4.095797 5.573914 4.995639 36 H 3.354998 3.006758 5.346972 4.136714 3.847507 37 H 4.532973 4.634491 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148590 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709085 4.802746 7.097821 4.399688 5.370538 43 H 7.580684 8.340836 2.220200 8.922208 9.592992 44 H 5.795696 4.895661 7.950367 6.365757 5.536674 45 H 9.252855 9.552687 2.745431 10.621696 10.892861 46 H 7.366169 6.634777 2.669534 8.621632 7.993176 47 H 11.257991 11.186922 4.656070 12.625307 12.564315 48 H 9.788218 8.844360 4.629661 11.017200 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076291 8.854080 0.000000 24 C 7.812905 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632907 7.936444 0.000000 26 C 8.854136 3.027681 11.109458 1.403571 9.051363 27 C 7.977903 3.776790 9.771469 1.403093 7.746571 28 C 9.890386 4.411200 12.214858 2.425722 9.873887 29 C 9.111307 4.959018 11.006278 2.426447 8.688008 30 C 10.011953 5.219548 12.173843 2.803580 9.712899 31 C 11.236824 6.624657 13.444648 4.232337 10.787667 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199774 3.826415 6.132547 4.651838 3.870960 34 H 2.647395 4.612494 5.109530 6.054390 4.137541 35 H 6.407853 4.868182 5.731300 4.899209 6.525042 36 H 6.153340 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632293 5.934586 5.357812 7.592442 38 H 3.677856 5.671851 5.127317 5.626449 3.140401 39 H 4.690075 7.285652 3.373301 7.430874 4.281885 40 H 5.052405 8.513983 2.162603 9.986605 6.332229 41 H 5.781123 9.439606 2.145292 9.847984 5.544021 42 H 1.081150 6.945820 5.172673 8.202893 3.150063 43 H 7.615150 1.080629 9.825362 2.948839 8.472395 44 H 3.136140 8.483321 6.223775 8.498373 1.081456 45 H 9.005967 2.731112 11.351988 2.165336 9.430445 46 H 7.377154 4.041457 8.868294 2.147004 7.039498 47 H 10.741297 5.070965 13.204119 3.408789 10.785283 48 H 9.438691 5.900825 11.160651 3.409767 8.789011 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520989 8.393963 33 H 5.726914 4.968769 6.830293 6.206192 7.042093 34 H 7.078004 6.518597 8.298431 7.825366 8.634198 35 H 6.239151 4.685549 7.179505 5.872971 7.027566 36 H 7.693919 6.363912 8.753235 7.604934 8.719588 37 H 6.520967 5.546254 7.618160 6.798607 7.744314 38 H 6.947243 5.287101 7.803142 6.362828 7.553247 39 H 8.816962 7.036617 9.704625 8.113031 9.396321 40 H 11.152714 10.249105 12.390746 11.580717 12.592616 41 H 11.227072 9.504568 12.162629 10.585349 11.875640 42 H 9.175490 8.528825 10.292029 9.718069 10.544339 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611920 8.158345 10.322186 8.977871 10.035292 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359723 3.254421 0.000000 34 H 9.995490 2.607709 1.779207 0.000000 35 H 8.269372 3.059453 4.260704 4.746758 0.000000 36 H 9.998982 2.497796 4.715415 4.528804 1.776171 37 H 9.053536 2.474964 4.853548 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314897 4.529922 4.582021 3.542637 40 H 13.950590 4.493969 6.149611 4.651046 6.443967 41 H 13.021038 5.801972 6.602776 6.117936 5.556875 42 H 11.815334 4.914416 3.582833 2.547754 6.843738 43 H 6.635425 5.144819 4.667959 5.394807 5.924298 44 H 11.012743 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.913997 7.086197 6.709224 46 H 4.597525 5.574534 4.499298 6.023897 3.819653 47 H 2.675549 8.954858 7.709776 9.131236 8.201743 48 H 2.676028 8.049926 6.707760 8.356744 6.084901 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358827 4.694179 43 H 6.815409 5.592007 6.667455 8.346793 9.353488 44 H 7.264908 8.338174 3.664635 4.667073 7.150658 45 H 8.008650 6.741317 7.464019 9.318907 11.187814 46 H 5.527962 4.924951 4.392437 6.023755 9.496644 47 H 9.741283 8.536228 8.827639 10.760009 13.291290 48 H 7.847345 7.205673 6.459293 8.091249 11.925081 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812578 4.167134 9.292792 0.000000 45 H 11.663410 9.204555 2.256693 10.073624 0.000000 46 H 8.488637 7.991799 4.794801 7.426602 4.297770 47 H 13.212225 11.095349 4.704870 11.240345 2.452714 48 H 10.531465 10.134459 6.345760 8.960468 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797296071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000571 -0.000003080 -0.000002127 2 9 0.000000416 -0.000002204 -0.000000482 3 9 -0.000000226 0.000001484 0.000000276 4 8 -0.000000268 0.000001437 0.000000596 5 7 0.000000137 -0.000001019 0.000003001 6 7 0.000000159 -0.000000222 -0.000001447 7 7 -0.000000178 0.000000423 0.000003693 8 7 0.000000101 -0.000000984 0.000005299 9 7 -0.000000397 0.000002219 -0.000000565 10 6 0.000000031 0.000000089 0.000000172 11 6 0.000000071 -0.000000335 -0.000001581 12 6 0.000000185 -0.000001278 0.000001390 13 6 -0.000000050 0.000000477 0.000000167 14 6 -0.000000106 0.000001046 -0.000002749 15 6 0.000000246 -0.000001098 -0.000001589 16 6 0.000000040 -0.000000737 -0.000000049 17 6 -0.000000396 0.000001984 0.000000492 18 6 0.000000176 -0.000001230 -0.000001648 19 6 0.000000111 -0.000000384 -0.000000102 20 6 -0.000000466 0.000002341 0.000000598 21 6 0.000000172 -0.000001690 0.000003976 22 6 0.000000577 -0.000002790 -0.000001979 23 6 -0.000000225 0.000001172 0.000000164 24 6 0.000000127 -0.000000506 -0.000001398 25 6 -0.000000230 0.000000339 0.000005203 26 6 0.000000265 -0.000001396 -0.000001656 27 6 -0.000000189 0.000001095 -0.000000928 28 6 0.000000155 -0.000000729 -0.000001344 29 6 -0.000000395 0.000001799 -0.000000745 30 6 -0.000000196 0.000000906 -0.000000968 31 6 -0.000000109 0.000001672 -0.000000822 32 1 0.000000261 -0.000001293 -0.000001971 33 1 0.000000221 -0.000001431 0.000001412 34 1 0.000000393 -0.000002414 0.000000999 35 1 -0.000000292 0.000002010 -0.000002386 36 1 -0.000000214 0.000001553 -0.000002724 37 1 -0.000000031 0.000000697 -0.000003967 38 1 -0.000000321 0.000001534 0.000001815 39 1 -0.000000518 0.000002903 0.000000786 40 1 0.000000236 -0.000001327 -0.000000385 41 1 -0.000000641 0.000003551 0.000000843 42 1 0.000000423 -0.000002881 0.000003609 43 1 0.000000712 -0.000003759 -0.000002169 44 1 -0.000000357 0.000001219 0.000006069 45 1 0.000000517 -0.000002617 -0.000002064 46 1 -0.000000283 0.000001779 -0.000000702 47 1 0.000000307 -0.000001375 -0.000001667 48 1 -0.000000520 0.000003054 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001649 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 0.000000023 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 53 DE= 6.68D-11 DEPred=-3.17D-12 R=-2.11D+01 Trust test=-2.11D+01 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00225 0.00269 0.00345 0.00512 Eigenvalues --- 0.00590 0.00977 0.01306 0.01432 0.01487 Eigenvalues --- 0.01798 0.01878 0.01957 0.02051 0.02064 Eigenvalues --- 0.02124 0.02132 0.02158 0.02161 0.02173 Eigenvalues --- 0.02175 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02461 Eigenvalues --- 0.02505 0.02621 0.02904 0.03878 0.04825 Eigenvalues --- 0.04843 0.04920 0.05496 0.05596 0.05686 Eigenvalues --- 0.05807 0.05898 0.06233 0.06724 0.06895 Eigenvalues --- 0.07422 0.08111 0.08643 0.09338 0.12410 Eigenvalues --- 0.14601 0.14938 0.15682 0.15973 0.15999 Eigenvalues --- 0.16002 0.16004 0.16004 0.16008 0.16022 Eigenvalues --- 0.16025 0.16089 0.16114 0.16886 0.17248 Eigenvalues --- 0.18009 0.18697 0.20076 0.21915 0.22006 Eigenvalues --- 0.22640 0.22730 0.23360 0.23723 0.24130 Eigenvalues --- 0.24199 0.24564 0.24802 0.24948 0.25018 Eigenvalues --- 0.25074 0.25521 0.25875 0.26533 0.26719 Eigenvalues --- 0.27273 0.28344 0.29223 0.29665 0.30910 Eigenvalues --- 0.32155 0.32829 0.33512 0.34443 0.34498 Eigenvalues --- 0.34521 0.34541 0.34810 0.34984 0.35354 Eigenvalues --- 0.35396 0.35418 0.35438 0.35494 0.35544 Eigenvalues --- 0.35563 0.35619 0.35700 0.35966 0.36062 Eigenvalues --- 0.36340 0.41284 0.41809 0.42296 0.42392 Eigenvalues --- 0.42926 0.44082 0.44870 0.45436 0.46232 Eigenvalues --- 0.46609 0.47066 0.47370 0.47499 0.47699 Eigenvalues --- 0.48085 0.48687 0.49036 0.49898 0.51918 Eigenvalues --- 0.53056 0.54399 0.55726 0.56554 0.61027 Eigenvalues --- 0.64009 0.66988 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-8.25033401D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.84203231D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98308 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00001 0.00001 2.12440 D14 -2.07224 0.00000 0.00000 0.00001 0.00001 -2.07224 D15 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D16 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00001 0.00001 -0.92028 D31 1.24953 0.00000 0.00000 0.00001 0.00001 1.24954 D32 -2.98549 0.00000 0.00000 0.00001 0.00001 -2.98549 D33 -2.99048 0.00000 0.00000 0.00001 0.00001 -2.99048 D34 -0.82067 0.00000 0.00000 0.00001 0.00001 -0.82066 D35 1.22749 0.00000 0.00000 0.00001 0.00001 1.22749 D36 1.17589 0.00000 0.00000 0.00001 0.00001 1.17589 D37 -2.93748 0.00000 0.00000 0.00001 0.00001 -2.93748 D38 -0.88932 0.00000 0.00000 0.00001 0.00001 -0.88932 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12469 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 -0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93368 0.00000 0.00000 0.00002 0.00002 1.93369 D64 -1.23942 0.00000 0.00000 0.00002 0.00002 -1.23941 D65 -2.16756 0.00000 0.00000 0.00002 0.00002 -2.16755 D66 0.94252 0.00000 0.00000 0.00002 0.00002 0.94254 D67 -0.10430 0.00000 0.00000 0.00001 0.00001 -0.10429 D68 3.00578 0.00000 0.00000 0.00002 0.00002 3.00580 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 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0.00000 0.00000 0.00335 D104 -3.13253 -0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13420 D112 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.772336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716902 2.570075 2 9 0 -3.569138 -1.124031 1.740383 3 9 0 -7.011484 -1.113598 -1.428621 4 8 0 -0.871652 0.275419 -1.264331 5 7 0 -2.122049 2.042587 0.714908 6 7 0 1.547882 -1.021107 0.236553 7 7 0 -1.813686 2.737674 -0.402185 8 7 0 -3.474213 3.765191 0.724574 9 7 0 8.648116 0.957647 -1.666358 10 6 0 -1.559275 -0.214796 -0.140726 11 6 0 -0.888228 -1.566568 0.262680 12 6 0 -1.431717 0.804091 1.016665 13 6 0 -3.037260 -0.461104 -0.474547 14 6 0 -0.806530 -2.523777 -0.929611 15 6 0 0.476511 -1.386729 0.873049 16 6 0 -3.968857 -0.899532 0.467981 17 6 0 -3.518360 -0.256815 -1.770154 18 6 0 2.650202 -0.972076 1.061019 19 6 0 -5.304778 -1.125900 0.179670 20 6 0 -4.850686 -0.470469 -2.111006 21 6 0 -3.113200 2.666960 1.370230 22 6 0 2.403004 -1.318258 2.367222 23 6 0 -5.723129 -0.901915 -1.123810 24 6 0 3.945433 -0.566072 0.496044 25 6 0 -2.654836 3.758617 -0.352638 26 6 0 5.122846 -0.581267 1.259902 27 6 0 4.015296 -0.150089 -0.842144 28 6 0 6.332345 -0.190461 0.709804 29 6 0 5.219907 0.242448 -1.403865 30 6 0 6.388317 0.225294 -0.629175 31 6 0 7.633863 0.628868 -1.201095 32 1 0 -1.530546 -2.010859 1.029098 33 1 0 -0.372743 1.027406 1.169489 34 1 0 -1.852037 0.410584 1.942015 35 1 0 -0.151255 -2.114483 -1.699834 36 1 0 -1.797570 -2.688161 -1.360243 37 1 0 -0.407142 -3.489009 -0.607508 38 1 0 -1.065081 1.231388 -1.326245 39 1 0 -2.813449 0.072244 -2.525214 40 1 0 -5.990430 -1.464555 0.947140 41 1 0 -5.210748 -0.308491 -3.120705 42 1 0 -3.527616 2.296601 2.297581 43 1 0 3.086166 -1.357608 3.203584 44 1 0 -2.668008 4.520412 -1.120130 45 1 0 5.101849 -0.905966 2.294891 46 1 0 3.106809 -0.138566 -1.433612 47 1 0 7.236280 -0.207044 1.309232 48 1 0 5.262401 0.563591 -2.439253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615410 4.273546 6.297133 0.000000 5 N 5.081780 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334416 8.720327 3.128542 4.804523 7 N 5.937208 4.752365 6.550035 2.773703 1.351343 8 N 7.162667 4.994534 6.399306 4.786186 2.189932 9 N 9.353058 12.853037 15.797773 9.552646 11.083501 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840940 12 C 3.678137 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919056 14 C 3.914315 4.089029 6.382716 2.819889 5.028590 15 C 1.750356 4.145908 7.838518 3.024678 4.305547 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260108 3.616423 3.612843 2.746669 3.662304 18 C 2.538211 6.258181 9.978302 4.400791 5.655296 19 C 6.536400 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663336 21 C 5.965127 3.836210 6.109239 4.205344 1.342262 22 C 1.712383 6.008089 10.152975 5.143089 5.873801 23 C 7.497421 3.590629 1.340737 4.994265 5.001875 24 C 3.979492 7.637309 11.138139 5.197244 6.608128 25 C 7.079333 5.390449 6.623941 4.017910 2.090042 26 C 4.703975 8.722158 12.439996 6.560463 7.724645 27 C 4.975926 8.071038 11.084321 4.923573 6.700691 28 C 6.078850 9.998651 13.545583 7.484105 8.744331 29 C 6.293703 9.434028 12.306356 6.093247 7.850734 30 C 6.767359 10.324069 13.490234 7.287873 8.805422 31 C 8.192128 11.714614 14.750394 8.513091 10.042285 32 H 2.768075 2.334148 6.073396 3.304698 4.108409 33 H 3.279265 3.895066 7.443584 2.595742 2.072996 34 H 3.419302 2.311739 6.348560 3.355605 2.059645 35 H 4.382076 4.949547 6.938160 2.533824 5.195791 36 H 4.783432 3.898568 5.446909 3.106337 5.176052 37 H 3.817924 4.593902 7.066409 3.849428 5.940391 38 H 5.212342 4.606790 6.392898 0.977305 2.437526 39 H 6.470061 4.494158 4.498025 2.324151 3.854695 40 H 6.937720 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872059 3.465966 6.136071 4.881244 2.131899 43 H 2.446991 6.818254 11.112128 6.188164 6.699280 44 H 8.012801 6.391738 7.120605 4.611687 3.131302 45 H 4.435236 8.691436 12.674403 7.053117 7.960843 46 H 4.906615 7.457457 10.165164 4.003523 6.059252 47 H 6.777927 10.852825 14.536727 8.520244 9.643256 48 H 7.117243 9.915317 12.429102 6.252207 8.164941 6 7 8 9 10 6 N 0.000000 7 N 5.082968 0.000000 8 N 6.954729 2.254490 0.000000 9 N 7.612480 10.687186 12.670822 0.000000 10 C 3.232167 2.974923 4.500670 10.387156 0.000000 11 C 2.496566 4.452529 5.943763 10.051602 1.562155 12 C 3.580214 2.428534 3.609047 10.431933 1.547241 13 C 4.673628 3.425573 4.414792 11.831369 1.535104 14 C 3.026749 5.382881 7.028796 10.102150 2.553499 15 C 1.298708 4.886914 6.494039 8.872419 2.558436 16 C 5.522929 4.316389 4.697888 12.930295 2.577881 17 C 5.502529 3.707320 4.733091 12.227380 2.548493 18 C 1.377410 5.985776 7.750056 6.865667 4.442675 19 C 6.853697 5.239607 5.250777 14.227868 3.868017 20 C 6.837829 4.736625 5.279773 13.581417 3.844575 21 C 6.050847 2.198907 1.324127 12.266669 3.605855 22 C 2.315013 6.473073 7.942382 7.775020 4.817374 23 C 7.398135 5.389907 5.500548 14.501208 4.333159 24 C 2.454107 6.699926 8.594371 5.395640 5.552539 25 C 6.391850 1.323749 1.353444 11.718703 4.127126 26 C 3.744472 7.867235 9.648197 4.833093 6.837164 27 C 2.830263 6.519952 8.595160 4.834194 5.618899 28 C 4.879039 8.727446 10.574308 3.510996 7.937359 29 C 4.215603 7.530004 9.619132 3.511841 6.910999 30 C 5.072752 8.581167 10.565652 2.592061 7.974740 31 C 6.467489 9.712955 11.701883 1.163303 9.292467 32 H 3.329333 4.967626 6.101912 10.939958 2.143632 33 H 2.958982 2.733403 4.160833 9.456363 2.160460 34 H 4.064208 3.303346 3.920078 11.116333 2.194224 35 H 2.798595 5.290653 7.175680 9.320302 2.832340 36 H 4.064588 5.509794 6.985939 11.067881 2.767949 37 H 3.259616 6.386870 7.987790 10.143550 3.502252 38 H 3.787300 1.919165 4.053386 9.723004 1.934201 39 H 5.276739 3.551239 4.963425 11.527751 2.709451 40 H 7.584704 6.076561 5.807850 15.066004 4.730802 41 H 7.580111 5.311262 5.864862 13.992367 4.714054 42 H 6.404350 3.228132 2.152663 12.874551 4.015821 43 H 3.358992 7.333584 8.684880 7.746744 5.836999 44 H 7.093853 2.103204 2.150176 11.876293 4.960919 45 H 4.108613 8.268915 9.891130 5.633876 7.126046 46 H 2.449200 5.792053 7.950280 5.653489 4.842490 47 H 5.845614 9.669653 11.438318 3.493412 8.914271 48 H 4.844466 7.677714 9.827944 3.495099 7.240468 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875485 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819914 4.490294 17 C 3.572878 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451831 5.913230 4.280115 2.220856 19 C 4.439255 4.407497 2.451854 4.839297 5.828560 20 C 4.747304 4.805849 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632321 6.128111 5.437427 22 C 3.914456 4.586225 6.197326 4.756416 2.438979 23 C 5.073499 5.090021 2.798169 5.180840 6.531312 24 C 4.941633 5.573342 7.050608 5.333503 3.584554 25 C 5.644210 3.478539 4.238769 6.574010 6.146725 26 C 6.172381 6.703781 8.343266 6.612474 4.731475 27 C 5.222222 5.834002 7.068975 5.375133 4.122398 28 C 7.364120 7.833515 9.448039 7.687365 5.979005 29 C 6.584773 7.100599 8.339031 6.647922 5.508027 30 C 7.546806 8.012286 9.451802 7.708014 6.309100 31 C 8.921245 9.334554 10.751222 9.014050 7.719611 32 H 1.094241 2.816713 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829199 4.236720 3.129722 35 H 2.166750 4.187724 3.544576 1.090940 2.746534 36 H 2.172269 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703020 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750725 39 H 3.763579 3.871652 2.130677 3.648697 4.949811 40 H 5.148918 5.092490 3.427728 5.613998 6.467834 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102084 2.874217 3.940822 6.407427 5.623988 43 H 4.948574 5.465055 7.199216 5.796234 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359820 6.873547 8.608879 6.922693 4.862769 46 H 4.569127 5.243155 6.226831 4.610582 3.714440 47 H 8.303686 8.731675 10.430342 8.664090 6.875782 48 H 7.047571 7.537402 8.590369 6.974438 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824830 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777045 4.309830 6.823122 4.539410 4.998132 22 C 6.662061 7.301171 1.373723 8.014505 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921361 7.806376 1.470258 9.272535 9.174833 25 C 4.909014 4.344965 7.247159 5.582478 5.079250 26 C 9.131675 9.162803 2.511226 10.497565 10.528374 27 C 8.125564 7.591348 2.482171 9.426563 8.962048 28 C 10.328408 10.158296 3.780536 11.686690 11.536705 29 C 9.446762 8.760179 3.762194 10.730748 10.120531 30 C 10.475688 9.983812 4.273635 11.798662 11.357601 31 C 11.821376 11.201800 5.702373 13.129895 12.565844 32 H 2.737747 3.855371 4.307987 3.968565 4.822488 33 H 4.139714 4.492842 3.626002 5.471877 5.749543 34 H 2.893113 4.123379 4.791457 4.169900 5.118118 35 H 4.555175 3.846202 4.095799 5.573924 4.995648 36 H 3.355009 3.006757 5.346975 4.136725 3.847509 37 H 4.532977 4.634490 4.297242 5.494613 5.578277 38 H 4.023926 2.903512 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655405 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709096 4.802758 7.097801 4.399701 5.370552 43 H 7.580680 8.340838 2.220199 8.922202 9.592993 44 H 5.795696 4.895664 7.950359 6.365758 5.536679 45 H 9.252856 9.552696 2.745430 10.621696 10.892867 46 H 7.366150 6.634765 2.669534 8.621618 7.993169 47 H 11.257989 11.186928 4.656070 12.625305 12.564321 48 H 9.788200 8.844349 4.629661 11.017187 10.171114 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076302 8.854078 0.000000 24 C 7.812874 2.538933 9.809068 0.000000 25 C 2.090476 7.665119 5.632911 7.936419 0.000000 26 C 8.854129 3.027681 11.109459 1.403571 9.051366 27 C 7.977833 3.776789 9.771464 1.403093 7.746500 28 C 9.890366 4.411199 12.214859 2.425722 9.873875 29 C 9.111231 4.959016 11.006273 2.426446 8.687928 30 C 10.011902 5.219547 12.173841 2.803580 9.712850 31 C 11.236765 6.624656 13.444646 4.232337 10.787610 32 H 4.950067 4.212255 4.841748 5.688401 6.038218 33 H 3.199772 3.826418 6.132547 4.651811 3.870960 34 H 2.647396 4.612491 5.109530 6.054366 4.137541 35 H 6.407856 4.868179 5.731310 4.899215 6.525041 36 H 6.153348 5.780611 4.319328 6.397746 6.581119 37 H 7.009290 4.632289 5.934589 5.357825 7.592441 38 H 3.677858 5.671861 5.127317 5.626442 3.140401 39 H 4.690084 7.285658 3.373301 7.430877 4.281891 40 H 5.052413 8.513976 2.162603 9.986598 6.332230 41 H 5.781135 9.439608 2.145292 9.847988 5.544028 42 H 1.081150 6.945813 5.172687 8.202859 3.150063 43 H 7.615148 1.080629 9.825359 2.948838 8.472401 44 H 3.136140 8.483328 6.223777 8.498350 1.081456 45 H 9.005988 2.731113 11.351991 2.165336 9.430478 46 H 7.377061 4.041455 8.868286 2.147004 7.039396 47 H 10.741291 5.070965 13.204121 3.408790 10.785288 48 H 9.438592 5.900823 11.160644 3.409767 8.788901 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141692 8.077182 7.520993 8.393965 33 H 5.726911 4.968707 6.830279 6.206130 7.042053 34 H 7.077997 6.518550 8.298416 7.825317 8.634164 35 H 6.239145 4.685576 7.179504 5.872998 7.027579 36 H 7.693915 6.363934 8.753235 7.604957 8.719600 37 H 6.520962 5.546295 7.618163 6.798649 7.744338 38 H 6.947253 5.287066 7.803144 6.362791 7.553229 39 H 8.816970 7.036612 9.704633 8.113027 9.396323 40 H 11.152710 10.249094 12.390740 11.580706 12.592607 41 H 11.227079 9.504568 12.162636 10.585350 11.875645 42 H 9.175478 8.528757 10.292004 9.717994 10.544285 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611925 8.158273 10.322177 8.977789 10.035243 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359679 3.254424 0.000000 34 H 9.995453 2.607712 1.779207 0.000000 35 H 8.269388 3.059453 4.260697 4.746756 0.000000 36 H 9.998997 2.497797 4.715412 4.528807 1.776171 37 H 9.053563 2.474963 4.853545 4.877972 1.774253 38 H 8.720683 4.034410 2.598005 3.460426 3.488481 39 H 10.545588 4.314891 4.529923 4.582022 3.542641 40 H 13.950581 4.493966 6.149611 4.651045 6.443978 41 H 13.021043 5.801966 6.602778 6.117936 5.556883 42 H 11.815273 4.914423 3.582830 2.547754 6.843742 43 H 6.635423 5.144819 4.667964 5.394804 5.924294 44 H 11.012684 6.969254 4.765678 5.189724 7.119828 45 H 4.581346 6.841907 5.914019 7.086209 6.709206 46 H 4.597525 5.574539 4.499212 6.023835 3.819699 47 H 2.675550 8.954857 7.709774 9.131231 8.201736 48 H 2.676028 8.049931 6.707682 8.356683 6.084939 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987551 4.819918 0.000000 39 H 3.163701 4.706424 2.416181 0.000000 40 H 4.939768 6.139093 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772617 2.499322 4.300204 42 H 6.420326 7.186806 4.508977 5.358838 4.694192 43 H 6.815406 5.592002 6.667466 8.346799 9.353479 44 H 7.264905 8.338173 3.664634 4.667078 7.150659 45 H 8.008634 6.741292 7.464043 9.318919 11.187811 46 H 5.527997 4.925014 4.392376 6.023744 9.496631 47 H 9.741277 8.536221 8.827650 10.760019 13.291287 48 H 7.847378 7.205732 6.459239 8.091240 11.925068 41 42 43 44 45 41 H 0.000000 42 H 6.243177 0.000000 43 H 10.485040 7.610269 0.000000 44 H 5.812584 4.167134 9.292801 0.000000 45 H 11.663418 9.204570 2.256697 10.073660 0.000000 46 H 8.488634 7.991711 4.794797 7.426498 4.297770 47 H 13.212234 11.095338 4.704871 11.240354 2.452714 48 H 10.531465 10.134363 6.345756 8.960352 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739703 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802550072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2138 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3497 3067. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003038 -0.000002090 2 9 0.000000380 -0.000002216 -0.000000468 3 9 -0.000000299 0.000001475 0.000000241 4 8 -0.000000234 0.000001468 0.000000641 5 7 0.000000044 -0.000000901 0.000003077 6 7 0.000000009 -0.000000266 -0.000001402 7 7 -0.000000140 0.000000351 0.000003750 8 7 0.000000035 -0.000001080 0.000005371 9 7 -0.000000417 0.000002192 -0.000000569 10 6 -0.000000088 0.000000106 0.000000217 11 6 0.000000132 -0.000000412 -0.000001588 12 6 0.000000230 -0.000001279 0.000001337 13 6 -0.000000132 0.000000437 0.000000159 14 6 -0.000000134 0.000001053 -0.000002763 15 6 0.000000243 -0.000001042 -0.000001686 16 6 0.000000176 -0.000000663 -0.000000203 17 6 -0.000000319 0.000001992 0.000000615 18 6 0.000000284 -0.000001211 -0.000001607 19 6 0.000000067 -0.000000400 -0.000000116 20 6 -0.000000412 0.000002364 0.000000552 21 6 0.000000229 -0.000001751 0.000003863 22 6 0.000000520 -0.000002794 -0.000001956 23 6 -0.000000197 0.000001137 0.000000282 24 6 0.000000144 -0.000000498 -0.000001388 25 6 -0.000000187 0.000000383 0.000005188 26 6 0.000000322 -0.000001350 -0.000001697 27 6 -0.000000160 0.000001100 -0.000000954 28 6 0.000000105 -0.000000671 -0.000001510 29 6 -0.000000230 0.000001784 -0.000000644 30 6 -0.000000119 0.000000916 -0.000000998 31 6 -0.000000297 0.000001623 -0.000000722 32 1 0.000000314 -0.000001300 -0.000001961 33 1 0.000000233 -0.000001445 0.000001414 34 1 0.000000399 -0.000002385 0.000000967 35 1 -0.000000303 0.000001995 -0.000002378 36 1 -0.000000200 0.000001548 -0.000002724 37 1 -0.000000028 0.000000680 -0.000003981 38 1 -0.000000333 0.000001540 0.000001790 39 1 -0.000000535 0.000002922 0.000000792 40 1 0.000000250 -0.000001335 -0.000000373 41 1 -0.000000660 0.000003553 0.000000828 42 1 0.000000424 -0.000002849 0.000003564 43 1 0.000000728 -0.000003774 -0.000002177 44 1 -0.000000367 0.000001249 0.000006067 45 1 0.000000515 -0.000002620 -0.000002035 46 1 -0.000000309 0.000001765 -0.000000721 47 1 0.000000279 -0.000001380 -0.000001667 48 1 -0.000000532 0.000003027 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 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 0.000000086 RMS 0.000000025 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 54 DE= -8.28D-11 DEPred=-4.77D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00199 0.00248 0.00348 0.00511 Eigenvalues --- 0.00590 0.00978 0.01303 0.01432 0.01489 Eigenvalues --- 0.01798 0.01892 0.01951 0.02051 0.02064 Eigenvalues --- 0.02124 0.02132 0.02158 0.02161 0.02173 Eigenvalues --- 0.02177 0.02189 0.02203 0.02209 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02462 Eigenvalues --- 0.02506 0.02627 0.02908 0.03878 0.04834 Eigenvalues --- 0.04841 0.04929 0.05498 0.05600 0.05686 Eigenvalues --- 0.05813 0.05904 0.06238 0.06725 0.06904 Eigenvalues --- 0.07420 0.08116 0.08659 0.09343 0.12412 Eigenvalues --- 0.14678 0.15045 0.15683 0.15974 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16020 Eigenvalues --- 0.16026 0.16091 0.16114 0.16868 0.17244 Eigenvalues --- 0.18018 0.18751 0.20112 0.21960 0.22017 Eigenvalues --- 0.22713 0.22726 0.23362 0.23751 0.24127 Eigenvalues --- 0.24199 0.24583 0.24791 0.24951 0.25017 Eigenvalues --- 0.25078 0.25525 0.25874 0.26600 0.26722 Eigenvalues --- 0.27299 0.28398 0.29212 0.29677 0.31007 Eigenvalues --- 0.32193 0.32884 0.33505 0.34443 0.34509 Eigenvalues --- 0.34520 0.34544 0.34808 0.34997 0.35359 Eigenvalues --- 0.35397 0.35419 0.35440 0.35489 0.35544 Eigenvalues --- 0.35570 0.35620 0.35718 0.35977 0.36068 Eigenvalues --- 0.36333 0.41284 0.41829 0.42351 0.42410 Eigenvalues --- 0.42936 0.44203 0.44940 0.45446 0.46237 Eigenvalues --- 0.46599 0.46997 0.47391 0.47504 0.47695 Eigenvalues --- 0.48076 0.48717 0.49037 0.49946 0.51984 Eigenvalues --- 0.53057 0.54423 0.55758 0.56566 0.61008 Eigenvalues --- 0.63965 0.66968 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.41698727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25685 0.74315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 -0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 0.00000 1.92304 A58 2.10607 0.00000 -0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 -0.00000 -0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 -0.00000 0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 -0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.373289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716901 2.570072 2 9 0 -3.569139 -1.124039 1.740379 3 9 0 -7.011482 -1.113596 -1.428629 4 8 0 -0.871652 0.275427 -1.264327 5 7 0 -2.122054 2.042586 0.714918 6 7 0 1.547883 -1.021105 0.236551 7 7 0 -1.813692 2.737678 -0.402172 8 7 0 -3.474221 3.765187 0.724591 9 7 0 8.648121 0.957630 -1.666364 10 6 0 -1.559276 -0.214793 -0.140724 11 6 0 -0.888227 -1.566565 0.262677 12 6 0 -1.431720 0.804090 1.016671 13 6 0 -3.037260 -0.461102 -0.474548 14 6 0 -0.806528 -2.523770 -0.929618 15 6 0 0.476512 -1.386727 0.873046 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518359 -0.256807 -1.770155 18 6 0 2.650203 -0.972074 1.061017 19 6 0 -5.304777 -1.125903 0.179664 20 6 0 -4.850685 -0.470461 -2.111009 21 6 0 -3.113206 2.666954 1.370243 22 6 0 2.403004 -1.318256 2.367220 23 6 0 -5.723128 -0.901912 -1.123816 24 6 0 3.945435 -0.566072 0.496042 25 6 0 -2.654843 3.758619 -0.352621 26 6 0 5.122841 -0.581232 1.259912 27 6 0 4.015305 -0.150127 -0.842157 28 6 0 6.332341 -0.190430 0.709812 29 6 0 5.219917 0.242405 -1.403879 30 6 0 6.388321 0.225286 -0.629179 31 6 0 7.633867 0.628855 -1.201100 32 1 0 -1.530545 -2.010861 1.029093 33 1 0 -0.372746 1.027405 1.169496 34 1 0 -1.852040 0.410578 1.942019 35 1 0 -0.151253 -2.114473 -1.699840 36 1 0 -1.797568 -2.688153 -1.360251 37 1 0 -0.407139 -3.489003 -0.607519 38 1 0 -1.065083 1.231397 -1.326238 39 1 0 -2.813447 0.072256 -2.525212 40 1 0 -5.990430 -1.464562 0.947132 41 1 0 -5.210745 -0.308479 -3.120708 42 1 0 -3.527622 2.296590 2.297591 43 1 0 3.086166 -1.357611 3.203582 44 1 0 -2.668017 4.520417 -1.120109 45 1 0 5.101839 -0.905896 2.294911 46 1 0 3.106823 -0.138631 -1.433634 47 1 0 7.236270 -0.206985 1.309249 48 1 0 5.262417 0.563518 -2.439277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615407 4.273546 6.297133 0.000000 5 N 5.081776 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334418 8.720327 3.128543 4.804527 7 N 5.937204 4.752365 6.550033 2.773703 1.351343 8 N 7.162663 4.994533 6.399304 4.786187 2.189932 9 N 9.353059 12.853042 15.797774 9.552650 11.083516 10 C 3.864949 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678133 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914316 4.089028 6.382715 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305548 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662303 18 C 2.538212 6.258182 9.978303 4.400790 5.655299 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965123 3.836210 6.109238 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143087 5.873800 23 C 7.497421 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637311 11.138140 5.197244 6.608133 25 C 7.079329 5.390448 6.623939 4.017910 2.090042 26 C 4.703976 8.722156 12.439994 6.560457 7.724633 27 C 4.975927 8.071046 11.084325 4.923584 6.700721 28 C 6.078851 9.998650 13.545581 7.484101 8.744323 29 C 6.293703 9.434036 12.306359 6.093257 7.850764 30 C 6.767360 10.324073 13.490234 7.287876 8.805433 31 C 8.192128 11.714618 14.750395 8.513094 10.042299 32 H 2.768075 2.334148 6.073397 3.304698 4.108408 33 H 3.279261 3.895067 7.443584 2.595742 2.072996 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382077 4.949546 6.938159 2.533825 5.195792 36 H 4.783433 3.898567 5.446908 3.106337 5.176052 37 H 3.817927 4.593900 7.066408 3.849429 5.940391 38 H 5.212339 4.606789 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854694 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457064 42 H 5.872054 3.465965 6.136071 4.881244 2.131899 43 H 2.446991 6.818255 11.112129 6.188162 6.699280 44 H 8.012797 6.391737 7.120602 4.611688 3.131302 45 H 4.435237 8.691430 12.674400 7.053106 7.960814 46 H 4.906616 7.457470 10.165170 4.003545 6.059302 47 H 6.777928 10.852821 14.536724 8.520236 9.643238 48 H 7.117243 9.915329 12.429107 6.252224 8.164986 6 7 8 9 10 6 N 0.000000 7 N 5.082972 0.000000 8 N 6.954733 2.254490 0.000000 9 N 7.612480 10.687202 12.670842 0.000000 10 C 3.232168 2.974923 4.500670 10.387160 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580218 2.428534 3.609047 10.431943 1.547241 13 C 4.673629 3.425573 4.414792 11.831372 1.535104 14 C 3.026748 5.382882 7.028796 10.102145 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522930 4.316388 4.697887 12.930298 2.577881 17 C 5.502529 3.707318 4.733090 12.227382 2.548493 18 C 1.377410 5.985778 7.750058 6.865667 4.442676 19 C 6.853698 5.239606 5.250776 14.227871 3.868017 20 C 6.837830 4.736624 5.279772 13.581418 3.844575 21 C 6.050850 2.198907 1.324127 12.266686 3.605855 22 C 2.315013 6.473072 7.942381 7.775021 4.817373 23 C 7.398136 5.389905 5.500546 14.501209 4.333159 24 C 2.454108 6.699932 8.594378 5.395640 5.552540 25 C 6.391854 1.323749 1.353444 11.718723 4.127126 26 C 3.744473 7.867222 9.648182 4.833093 6.837159 27 C 2.830262 6.519986 8.595196 4.834194 5.618909 28 C 4.879040 8.727438 10.574299 3.510996 7.937356 29 C 4.215602 7.530038 9.619170 3.511841 6.911009 30 C 5.072752 8.581181 10.565667 2.592061 7.974744 31 C 6.467488 9.712971 11.701902 1.163303 9.292471 32 H 3.329333 4.967626 6.101912 10.939957 2.143632 33 H 2.958986 2.733404 4.160833 9.456375 2.160460 34 H 4.064212 3.303346 3.920077 11.116343 2.194224 35 H 2.798594 5.290654 7.175680 9.320296 2.832341 36 H 4.064587 5.509793 6.985938 11.067875 2.767949 37 H 3.259615 6.386870 7.987789 10.143541 3.502252 38 H 3.787303 1.919166 4.053386 9.723013 1.934201 39 H 5.276739 3.551237 4.963425 11.527752 2.709451 40 H 7.584705 6.076560 5.807849 15.066007 4.730802 41 H 7.580111 5.311260 5.864861 13.992367 4.714054 42 H 6.404354 3.228132 2.152663 12.874568 4.015821 43 H 3.358992 7.333584 8.684880 7.746746 5.836998 44 H 7.093857 2.103204 2.150176 11.876314 4.960919 45 H 4.108615 8.268885 9.891094 5.633876 7.126036 46 H 2.449197 5.792110 7.950338 5.653489 4.842509 47 H 5.845615 9.669634 11.438296 3.493412 8.914264 48 H 4.844465 7.677766 9.828000 3.495099 7.240483 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819913 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451833 5.913230 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839296 5.828561 20 C 4.747304 4.805848 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632321 6.128111 5.437427 22 C 3.914456 4.586224 6.197325 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180839 6.531312 24 C 4.941633 5.573346 7.050609 5.333502 3.584554 25 C 5.644211 3.478539 4.238768 6.574010 6.146726 26 C 6.172382 6.703772 8.343263 6.612482 4.731476 27 C 5.222220 5.834025 7.068983 5.375119 4.122397 28 C 7.364121 7.833509 9.448036 7.687370 5.979005 29 C 6.584771 7.100622 8.339038 6.647909 5.508026 30 C 7.546806 8.012295 9.451804 7.708010 6.309100 31 C 8.921245 9.334564 10.751225 9.014045 7.719610 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129723 35 H 2.166750 4.187724 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734850 3.784895 3.750725 39 H 3.763580 3.871652 2.130677 3.648698 4.949811 40 H 5.148918 5.092490 3.427728 5.613996 6.467835 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940822 6.407426 5.623989 43 H 4.948574 5.465055 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982485 45 H 6.359823 6.873524 8.608872 6.922709 4.862771 46 H 4.569124 5.243194 6.226844 4.610557 3.714438 47 H 8.303688 8.731662 10.430337 8.664099 6.875783 48 H 7.047569 7.537434 8.590380 6.974418 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777044 4.309829 6.823125 4.539409 4.998131 22 C 6.662062 7.301170 1.373723 8.014506 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806376 1.470258 9.272536 9.174834 25 C 4.909013 4.344964 7.247162 5.582476 5.079248 26 C 9.131673 9.162799 2.511226 10.497563 10.528371 27 C 8.125571 7.591354 2.482171 9.426569 8.962052 28 C 10.328407 10.158293 3.780536 11.686689 11.536703 29 C 9.446769 8.760185 3.762194 10.730754 10.120535 30 C 10.475691 9.983813 4.273635 11.798664 11.357602 31 C 11.821379 11.201802 5.702373 13.129898 12.565845 32 H 2.737748 3.855372 4.307987 3.968566 4.822489 33 H 4.139714 4.492842 3.626005 5.471877 5.749543 34 H 2.893114 4.123379 4.791460 4.169900 5.118118 35 H 4.555174 3.846202 4.095798 5.573923 4.995648 36 H 3.355007 3.006757 5.346974 4.136723 3.847508 37 H 4.532976 4.634490 4.297242 5.494612 5.578277 38 H 4.023925 2.903511 4.935344 5.079332 4.224093 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709095 4.802758 7.097803 4.399700 5.370551 43 H 7.580680 8.340838 2.220200 8.922203 9.592993 44 H 5.795695 4.895663 7.950361 6.365756 5.536676 45 H 9.252851 9.552690 2.745431 10.621692 10.892863 46 H 7.366162 6.634775 2.669534 8.621627 7.993177 47 H 11.257985 11.186923 4.656070 12.625302 12.564317 48 H 9.788210 8.844358 4.629661 11.017195 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076301 8.854078 0.000000 24 C 7.812880 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632909 7.936426 0.000000 26 C 8.854116 3.027681 11.109457 1.403571 9.051351 27 C 7.977865 3.776790 9.771468 1.403093 7.746537 28 C 9.890358 4.411200 12.214857 2.425722 9.873866 29 C 9.111264 4.959018 11.006277 2.426447 8.687966 30 C 10.011915 5.219548 12.173842 2.803580 9.712865 31 C 11.236781 6.624657 13.444647 4.232337 10.787628 32 H 4.950066 4.212255 4.841749 5.688401 6.038218 33 H 3.199772 3.826417 6.132547 4.651817 3.870961 34 H 2.647395 4.612490 5.109530 6.054371 4.137541 35 H 6.407856 4.868179 5.731309 4.899214 6.525042 36 H 6.153347 5.780611 4.319326 6.397744 6.581118 37 H 7.009290 4.632291 5.934588 5.357823 7.592442 38 H 3.677858 5.671860 5.127315 5.626445 3.140401 39 H 4.690083 7.285656 3.373301 7.430877 4.281890 40 H 5.052412 8.513977 2.162603 9.986600 6.332229 41 H 5.781134 9.439608 2.145292 9.847988 5.544026 42 H 1.081150 6.945812 5.172687 8.202865 3.150063 43 H 7.615148 1.080629 9.825360 2.948839 8.472401 44 H 3.136140 8.483327 6.223775 8.498357 1.081456 45 H 9.005956 2.731113 11.351987 2.165336 9.430443 46 H 7.377113 4.041456 8.868293 2.147004 7.039456 47 H 10.741271 5.070965 13.204118 3.408790 10.785266 48 H 9.438641 5.900824 11.160650 3.409767 8.788960 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141690 8.077183 7.520990 8.393964 33 H 5.726899 4.968735 6.830273 6.206156 7.042063 34 H 7.077989 6.518571 8.298412 7.825337 8.634172 35 H 6.239153 4.685561 7.179509 5.872984 7.027575 36 H 7.693922 6.363921 8.753239 7.604944 8.719596 37 H 6.520975 5.546274 7.618171 6.798629 7.744332 38 H 6.947244 5.287087 7.803138 6.362811 7.553236 39 H 8.816966 7.036618 9.704629 8.113032 9.396323 40 H 11.152708 10.249099 12.390739 11.580712 12.592609 41 H 11.227076 9.504572 12.162634 10.585353 11.875645 42 H 9.175465 8.528787 10.291997 9.718025 10.544298 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611909 8.158312 10.322167 8.977830 10.035259 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359691 3.254423 0.000000 34 H 9.995463 2.607711 1.779207 0.000000 35 H 8.269382 3.059453 4.260698 4.746756 0.000000 36 H 9.998992 2.497797 4.715412 4.528807 1.776171 37 H 9.053556 2.474963 4.853546 4.877972 1.774253 38 H 8.720691 4.034410 2.598005 3.460426 3.488482 39 H 10.545589 4.314892 4.529923 4.582021 3.542641 40 H 13.950583 4.493967 6.149611 4.651045 6.443977 41 H 13.021043 5.801967 6.602777 6.117936 5.556883 42 H 11.815288 4.914422 3.582830 2.547754 6.843742 43 H 6.635425 5.144818 4.667964 5.394804 5.924295 44 H 11.012704 6.969254 4.765679 5.189724 7.119829 45 H 4.581345 6.841911 5.913992 7.086188 6.709222 46 H 4.597525 5.574535 4.499259 6.023868 3.819670 47 H 2.675550 8.954859 7.709759 9.131219 8.201745 48 H 2.676029 8.049927 6.707719 8.356712 6.084917 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987551 4.819919 0.000000 39 H 3.163701 4.706424 2.416180 0.000000 40 H 4.939766 6.139091 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420325 7.186805 4.508977 5.358838 4.694191 43 H 6.815407 5.592003 6.667465 8.346798 9.353480 44 H 7.264905 8.338173 3.664634 4.667077 7.150657 45 H 8.008649 6.741318 7.464025 9.318912 11.187808 46 H 5.527974 4.924976 4.392415 6.023755 9.496639 47 H 9.741286 8.536237 8.827638 10.760013 13.291284 48 H 7.847359 7.205700 6.459270 8.091248 11.925076 41 42 43 44 45 41 H 0.000000 42 H 6.243177 0.000000 43 H 10.485040 7.610269 0.000000 44 H 5.812581 4.167134 9.292801 0.000000 45 H 11.663414 9.204539 2.256694 10.073624 0.000000 46 H 8.488640 7.991759 4.794800 7.426561 4.297770 47 H 13.212230 11.095319 4.704870 11.240330 2.452714 48 H 10.531469 10.134409 6.345759 8.960415 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800561180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2153 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1477 486. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000598 -0.000003077 -0.000002072 2 9 0.000000399 -0.000002209 -0.000000478 3 9 -0.000000237 0.000001485 0.000000259 4 8 -0.000000281 0.000001474 0.000000628 5 7 0.000000210 -0.000000908 0.000002826 6 7 0.000000059 -0.000000288 -0.000001410 7 7 -0.000000233 0.000000449 0.000003833 8 7 0.000000002 -0.000000893 0.000005283 9 7 -0.000000326 0.000002231 -0.000000597 10 6 0.000000033 0.000000137 0.000000164 11 6 0.000000148 -0.000000401 -0.000001575 12 6 0.000000184 -0.000001270 0.000001364 13 6 -0.000000027 0.000000454 0.000000238 14 6 -0.000000127 0.000001068 -0.000002732 15 6 0.000000212 -0.000001013 -0.000001699 16 6 0.000000114 -0.000000719 -0.000000056 17 6 -0.000000447 0.000002000 0.000000426 18 6 0.000000303 -0.000001213 -0.000001594 19 6 -0.000000002 -0.000000391 -0.000000192 20 6 -0.000000433 0.000002347 0.000000599 21 6 0.000000173 -0.000001784 0.000003995 22 6 0.000000525 -0.000002767 -0.000002008 23 6 -0.000000190 0.000001150 0.000000242 24 6 0.000000088 -0.000000508 -0.000001419 25 6 -0.000000090 0.000000186 0.000005165 26 6 0.000000299 -0.000001383 -0.000001684 27 6 -0.000000130 0.000001111 -0.000000910 28 6 0.000000180 -0.000000654 -0.000001594 29 6 -0.000000206 0.000001812 -0.000000636 30 6 -0.000000068 0.000000931 -0.000001006 31 6 -0.000000511 0.000001552 -0.000000645 32 1 0.000000267 -0.000001309 -0.000001961 33 1 0.000000219 -0.000001443 0.000001410 34 1 0.000000387 -0.000002408 0.000001007 35 1 -0.000000295 0.000002001 -0.000002391 36 1 -0.000000220 0.000001543 -0.000002732 37 1 -0.000000023 0.000000684 -0.000003979 38 1 -0.000000315 0.000001518 0.000001806 39 1 -0.000000523 0.000002915 0.000000795 40 1 0.000000261 -0.000001329 -0.000000368 41 1 -0.000000634 0.000003549 0.000000856 42 1 0.000000391 -0.000002890 0.000003651 43 1 0.000000718 -0.000003767 -0.000002165 44 1 -0.000000377 0.000001240 0.000006085 45 1 0.000000513 -0.000002643 -0.000002041 46 1 -0.000000305 0.000001791 -0.000000715 47 1 0.000000262 -0.000001405 -0.000001670 48 1 -0.000000544 0.000003044 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001650 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 0.000000032 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 55 DE= 3.14D-11 DEPred=-8.37D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00244 0.00268 0.00342 0.00510 Eigenvalues --- 0.00595 0.00977 0.01308 0.01439 0.01488 Eigenvalues --- 0.01799 0.01889 0.01957 0.02052 0.02064 Eigenvalues --- 0.02124 0.02132 0.02158 0.02164 0.02173 Eigenvalues --- 0.02176 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02460 Eigenvalues --- 0.02505 0.02630 0.02911 0.03881 0.04789 Eigenvalues --- 0.04841 0.04918 0.05497 0.05596 0.05686 Eigenvalues --- 0.05806 0.05900 0.06234 0.06725 0.06901 Eigenvalues --- 0.07417 0.08126 0.08651 0.09342 0.12417 Eigenvalues --- 0.14605 0.14933 0.15688 0.15974 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16021 Eigenvalues --- 0.16026 0.16094 0.16115 0.16910 0.17296 Eigenvalues --- 0.18017 0.18751 0.20100 0.21875 0.21997 Eigenvalues --- 0.22631 0.22725 0.23382 0.23738 0.24134 Eigenvalues --- 0.24196 0.24573 0.24792 0.24950 0.25015 Eigenvalues --- 0.25079 0.25522 0.25875 0.26541 0.26739 Eigenvalues --- 0.27298 0.28348 0.29265 0.29718 0.30927 Eigenvalues --- 0.32169 0.32830 0.33581 0.34443 0.34504 Eigenvalues --- 0.34523 0.34543 0.34812 0.34992 0.35359 Eigenvalues --- 0.35395 0.35414 0.35437 0.35494 0.35543 Eigenvalues --- 0.35565 0.35619 0.35707 0.35957 0.36056 Eigenvalues --- 0.36344 0.41349 0.41883 0.42292 0.42413 Eigenvalues --- 0.42929 0.44072 0.44818 0.45453 0.46210 Eigenvalues --- 0.46610 0.47125 0.47369 0.47506 0.47751 Eigenvalues --- 0.48087 0.48693 0.49142 0.49919 0.51946 Eigenvalues --- 0.53047 0.54423 0.55752 0.56593 0.61069 Eigenvalues --- 0.64030 0.66994 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.48584387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36318 0.63682 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 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 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 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.497250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716874 2.570082 2 9 0 -3.569144 -1.124044 1.740375 3 9 0 -7.011473 -1.113609 -1.428647 4 8 0 -0.871650 0.275437 -1.264317 5 7 0 -2.122068 2.042588 0.714924 6 7 0 1.547887 -1.021100 0.236554 7 7 0 -1.813701 2.737685 -0.402161 8 7 0 -3.474247 3.765180 0.724589 9 7 0 8.648129 0.957599 -1.666380 10 6 0 -1.559276 -0.214787 -0.140718 11 6 0 -0.888224 -1.566557 0.262684 12 6 0 -1.431729 0.804095 1.016679 13 6 0 -3.037258 -0.461101 -0.474548 14 6 0 -0.806523 -2.523763 -0.929610 15 6 0 0.476515 -1.386714 0.873053 16 6 0 -3.968857 -0.899539 0.467972 17 6 0 -3.518352 -0.256805 -1.770156 18 6 0 2.650207 -0.972064 1.061020 19 6 0 -5.304776 -1.125913 0.179653 20 6 0 -4.850676 -0.470463 -2.111016 21 6 0 -3.113230 2.666948 1.370241 22 6 0 2.403007 -1.318233 2.367226 23 6 0 -5.723122 -0.901921 -1.123828 24 6 0 3.945439 -0.566071 0.496041 25 6 0 -2.654859 3.758620 -0.352616 26 6 0 5.122850 -0.581250 1.259903 27 6 0 4.015306 -0.150116 -0.842156 28 6 0 6.332350 -0.190456 0.709800 29 6 0 5.219919 0.242409 -1.403881 30 6 0 6.388327 0.225270 -0.629188 31 6 0 7.633874 0.628831 -1.201113 32 1 0 -1.530540 -2.010854 1.029101 33 1 0 -0.372758 1.027415 1.169509 34 1 0 -1.852052 0.410580 1.942025 35 1 0 -0.151250 -2.114465 -1.699833 36 1 0 -1.797562 -2.688151 -1.360241 37 1 0 -0.407130 -3.488994 -0.607510 38 1 0 -1.065083 1.231406 -1.326227 39 1 0 -2.813439 0.072263 -2.525210 40 1 0 -5.990430 -1.464576 0.947118 41 1 0 -5.210733 -0.308481 -3.120716 42 1 0 -3.527652 2.296579 2.297586 43 1 0 3.086169 -1.357580 3.203589 44 1 0 -2.668032 4.520420 -1.120102 45 1 0 5.101850 -0.905925 2.294899 46 1 0 3.106821 -0.138606 -1.433627 47 1 0 7.236283 -0.207026 1.309231 48 1 0 5.262416 0.563529 -2.439276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081768 3.629482 6.201836 2.933217 0.000000 6 N 2.562413 5.334424 8.720326 3.128543 4.804538 7 N 5.937193 4.752367 6.550037 2.773704 1.351343 8 N 7.162656 4.994531 6.399295 4.786185 2.189932 9 N 9.353059 12.853053 15.797771 9.552653 11.083544 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400787 5.655309 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836206 6.109230 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143080 5.873800 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637320 11.138139 5.197244 6.608151 25 C 7.079319 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722169 12.439996 6.560459 7.724659 27 C 4.975926 8.071052 11.084320 4.923582 6.700732 28 C 6.078850 9.998663 13.545582 7.484104 8.744352 29 C 6.293703 9.434044 12.306355 6.093257 7.850781 30 C 6.767360 10.324083 13.490232 7.287878 8.805458 31 C 8.192128 11.714629 14.750392 8.513097 10.042326 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279249 3.895068 7.443584 2.595741 2.072996 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949541 6.938149 2.533827 5.195793 36 H 4.783437 3.898557 5.446901 3.106344 5.176051 37 H 3.817934 4.593897 7.066405 3.849431 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937727 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872052 3.465959 6.136058 4.881241 2.131899 43 H 2.446991 6.818264 11.112133 6.188154 6.699278 44 H 8.012786 6.391738 7.120602 4.611688 3.131301 45 H 4.435236 8.691444 12.674404 7.053108 7.960844 46 H 4.906616 7.457472 10.165163 4.003539 6.059304 47 H 6.777928 10.852837 14.536727 8.520241 9.643272 48 H 7.117243 9.915334 12.429100 6.252223 8.164999 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687228 12.670882 0.000000 10 C 3.232172 2.974924 4.500667 10.387168 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431966 1.547241 13 C 4.673630 3.425575 4.414786 11.831375 1.535104 14 C 3.026744 5.382884 7.028793 10.102136 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697882 12.930304 2.577881 17 C 5.502528 3.707320 4.733082 12.227380 2.548493 18 C 1.377410 5.985784 7.750071 6.865667 4.442678 19 C 6.853700 5.239609 5.250769 14.227874 3.868017 20 C 6.837828 4.736626 5.279762 13.581414 3.844575 21 C 6.050864 2.198907 1.324127 12.266724 3.605852 22 C 2.315013 6.473068 7.942384 7.775020 4.817372 23 C 7.398135 5.389908 5.500537 14.501208 4.333159 24 C 2.454107 6.699945 8.594400 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718756 4.127126 26 C 3.744473 7.867243 9.648217 4.833093 6.837166 27 C 2.830263 6.519993 8.595211 4.834193 5.618912 28 C 4.879039 8.727463 10.574338 3.510996 7.937364 29 C 4.215603 7.530050 9.619191 3.511841 6.911013 30 C 5.072752 8.581201 10.565701 2.592061 7.974750 31 C 6.467488 9.712994 11.701939 1.163303 9.292478 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456402 2.160460 34 H 4.064224 3.303346 3.920077 11.116367 2.194224 35 H 2.798590 5.290657 7.175678 9.320288 2.832340 36 H 4.064584 5.509798 6.985933 11.067867 2.767950 37 H 3.259606 6.386873 7.987787 10.143525 3.502252 38 H 3.787305 1.919167 4.053385 9.723023 1.934201 39 H 5.276736 3.551238 4.963416 11.527747 2.709451 40 H 7.584707 6.076563 5.807843 15.066012 4.730802 41 H 7.580108 5.311262 5.864850 13.992359 4.714054 42 H 6.404369 3.228132 2.152663 12.874608 4.015817 43 H 3.358992 7.333576 8.684881 7.746745 5.836996 44 H 7.093865 2.103204 2.150176 11.876347 4.960919 45 H 4.108614 8.268910 9.891134 5.633876 7.126044 46 H 2.449199 5.792107 7.950340 5.653489 4.842508 47 H 5.845614 9.669664 11.438343 3.493412 8.914274 48 H 4.844466 7.677775 9.828016 3.495098 7.240486 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573361 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703793 8.343268 6.612472 4.731475 27 C 5.222221 5.834036 7.068983 5.375117 4.122398 28 C 7.364120 7.833533 9.448042 7.687359 5.979005 29 C 6.584772 7.100636 8.339039 6.647905 5.508027 30 C 7.546806 8.012315 9.451808 7.708002 6.309100 31 C 8.921244 9.334585 10.751229 9.014037 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613989 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407420 5.623993 43 H 4.948574 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359821 6.873549 8.608878 6.922696 4.862770 46 H 4.569125 5.243198 6.226841 4.610560 3.714439 47 H 8.303686 8.731689 10.430344 8.664087 6.875782 48 H 7.047569 7.537445 8.590379 6.974416 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309821 6.823139 4.539402 4.998122 22 C 6.662066 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806374 1.470258 9.272540 9.174831 25 C 4.909012 4.344960 7.247170 5.582475 5.079245 26 C 9.131681 9.162800 2.511226 10.497570 10.528371 27 C 8.125573 7.591349 2.482171 9.426569 8.962046 28 C 10.328415 10.158294 3.780536 11.686695 11.536702 29 C 9.446772 8.760181 3.762194 10.730755 10.120530 30 C 10.475696 9.983812 4.273635 11.798668 11.357598 31 C 11.821385 11.201800 5.702372 13.129901 12.565841 32 H 2.737750 3.855376 4.307986 3.968569 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169901 5.118118 35 H 4.555167 3.846196 4.095796 5.573915 4.995640 36 H 3.354999 3.006758 5.346972 4.136714 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709086 4.802747 7.097821 4.399689 5.370539 43 H 7.580685 8.340836 2.220199 8.922209 9.592993 44 H 5.795695 4.895661 7.950367 6.365757 5.536675 45 H 9.252860 9.552692 2.745430 10.621700 10.892864 46 H 7.366161 6.634768 2.669534 8.621624 7.993169 47 H 11.257995 11.186925 4.656070 12.625310 12.564317 48 H 9.788211 8.844352 4.629661 11.017193 10.171112 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076292 8.854081 0.000000 24 C 7.812903 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632907 7.936442 0.000000 26 C 8.854150 3.027681 11.109460 1.403571 9.051378 27 C 7.977881 3.776789 9.771465 1.403093 7.746547 28 C 9.890396 4.411200 12.214859 2.425722 9.873898 29 C 9.111286 4.959017 11.006274 2.426446 8.687983 30 C 10.011947 5.219547 12.173841 2.803580 9.712892 31 C 11.236816 6.624656 13.444646 4.232337 10.787658 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199774 3.826417 6.132547 4.651836 3.870960 34 H 2.647395 4.612496 5.109530 6.054388 4.137541 35 H 6.407853 4.868181 5.731300 4.899209 6.525042 36 H 6.153340 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632292 5.934585 5.357813 7.592442 38 H 3.677856 5.671853 5.127316 5.626448 3.140401 39 H 4.690075 7.285652 3.373301 7.430872 4.281886 40 H 5.052406 8.513983 2.162603 9.986605 6.332228 41 H 5.781124 9.439606 2.145292 9.847984 5.544022 42 H 1.081150 6.945822 5.172674 8.202891 3.150063 43 H 7.615152 1.080629 9.825363 2.948838 8.472396 44 H 3.136140 8.483323 6.223775 8.498371 1.081456 45 H 9.005995 2.731113 11.351992 2.165336 9.430475 46 H 7.377116 4.041455 8.868287 2.147004 7.039454 47 H 10.741316 5.070965 13.204122 3.408789 10.785304 48 H 9.438657 5.900823 11.160645 3.409767 8.788971 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077181 7.520990 8.393964 33 H 5.726925 4.968750 6.830301 6.206175 7.042088 34 H 7.078013 6.518584 8.298437 7.825353 8.634194 35 H 6.239144 4.685559 7.179500 5.872981 7.027567 36 H 7.693913 6.363920 8.753230 7.604942 8.719590 37 H 6.520957 5.546269 7.618153 6.798621 7.744318 38 H 6.947252 5.287087 7.803148 6.362814 7.553244 39 H 8.816964 7.036611 9.704627 8.113025 9.396319 40 H 11.152717 10.249101 12.390747 11.580714 12.592614 41 H 11.227073 9.504564 12.162630 10.585345 11.875639 42 H 9.175504 8.528805 10.292038 9.718049 10.544333 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611935 8.158319 10.322198 8.977844 10.035285 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359717 3.254420 0.000000 34 H 9.995486 2.607708 1.779207 0.000000 35 H 8.269374 3.059453 4.260704 4.746757 0.000000 36 H 9.998984 2.497796 4.715415 4.528804 1.776171 37 H 9.053540 2.474964 4.853548 4.877972 1.774253 38 H 8.720700 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314896 4.529922 4.582021 3.542637 40 H 13.950588 4.493969 6.149612 4.651046 6.443968 41 H 13.021036 5.801972 6.602777 6.117936 5.556875 42 H 11.815327 4.914416 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667960 5.394808 5.924297 44 H 11.012733 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841908 5.914020 7.086216 6.709211 46 H 4.597525 5.574537 4.499265 6.023873 3.819674 47 H 2.675549 8.954856 7.709790 9.131248 8.201734 48 H 2.676028 8.049928 6.707735 8.356725 6.084916 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416179 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420315 7.186800 4.508975 5.358828 4.694180 43 H 6.815408 5.592006 6.667456 8.346793 9.353489 44 H 7.264907 8.338174 3.664635 4.667074 7.150658 45 H 8.008637 6.741296 7.464034 9.318911 11.187818 46 H 5.527978 4.924979 4.392409 6.023745 9.496637 47 H 9.741274 8.536215 8.827650 10.760012 13.291294 48 H 7.847359 7.205696 6.459271 8.091240 11.925075 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610279 0.000000 44 H 5.812579 4.167134 9.292793 0.000000 45 H 11.663413 9.204583 2.256696 10.073655 0.000000 46 H 8.488630 7.991765 4.794799 7.426557 4.297770 47 H 13.212227 11.095368 4.704871 11.240368 2.452714 48 H 10.531459 10.134428 6.345758 8.960425 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798178592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3205 2891. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3084 373. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000598 -0.000003056 -0.000002132 2 9 0.000000398 -0.000002197 -0.000000527 3 9 -0.000000314 0.000001468 0.000000246 4 8 -0.000000285 0.000001455 0.000000625 5 7 0.000000041 -0.000000969 0.000003109 6 7 0.000000096 -0.000000250 -0.000001467 7 7 -0.000000132 0.000000354 0.000003703 8 7 0.000000099 -0.000001043 0.000005341 9 7 -0.000000362 0.000002226 -0.000000576 10 6 -0.000000062 0.000000048 0.000000158 11 6 0.000000053 -0.000000309 -0.000001570 12 6 0.000000190 -0.000001283 0.000001374 13 6 -0.000000142 0.000000456 0.000000185 14 6 -0.000000119 0.000001062 -0.000002728 15 6 0.000000246 -0.000001118 -0.000001624 16 6 0.000000163 -0.000000694 -0.000000147 17 6 -0.000000295 0.000001976 0.000000633 18 6 0.000000210 -0.000001203 -0.000001617 19 6 0.000000139 -0.000000394 -0.000000054 20 6 -0.000000430 0.000002366 0.000000534 21 6 0.000000239 -0.000001743 0.000003938 22 6 0.000000549 -0.000002824 -0.000001956 23 6 -0.000000209 0.000001163 0.000000224 24 6 0.000000137 -0.000000506 -0.000001389 25 6 -0.000000259 0.000000435 0.000005161 26 6 0.000000308 -0.000001389 -0.000001647 27 6 -0.000000184 0.000001104 -0.000000954 28 6 0.000000162 -0.000000694 -0.000001449 29 6 -0.000000288 0.000001803 -0.000000723 30 6 -0.000000118 0.000000913 -0.000000972 31 6 -0.000000298 0.000001619 -0.000000749 32 1 0.000000277 -0.000001290 -0.000001991 33 1 0.000000214 -0.000001414 0.000001417 34 1 0.000000406 -0.000002402 0.000000991 35 1 -0.000000291 0.000002004 -0.000002392 36 1 -0.000000199 0.000001551 -0.000002720 37 1 -0.000000024 0.000000696 -0.000003974 38 1 -0.000000296 0.000001529 0.000001799 39 1 -0.000000545 0.000002900 0.000000779 40 1 0.000000228 -0.000001331 -0.000000385 41 1 -0.000000655 0.000003554 0.000000828 42 1 0.000000439 -0.000002870 0.000003562 43 1 0.000000720 -0.000003754 -0.000002161 44 1 -0.000000353 0.000001224 0.000006063 45 1 0.000000507 -0.000002609 -0.000002057 46 1 -0.000000298 0.000001771 -0.000000710 47 1 0.000000277 -0.000001371 -0.000001666 48 1 -0.000000534 0.000003036 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 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 56 DE= 3.37D-11 DEPred=-5.50D-12 R=-6.12D+00 Trust test=-6.12D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00213 0.00248 0.00348 0.00513 Eigenvalues --- 0.00589 0.00978 0.01308 0.01432 0.01491 Eigenvalues --- 0.01798 0.01883 0.01957 0.02052 0.02064 Eigenvalues --- 0.02124 0.02133 0.02158 0.02160 0.02173 Eigenvalues --- 0.02176 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02466 Eigenvalues --- 0.02506 0.02621 0.02912 0.03878 0.04815 Eigenvalues --- 0.04842 0.04929 0.05497 0.05598 0.05686 Eigenvalues --- 0.05813 0.05900 0.06253 0.06731 0.06906 Eigenvalues --- 0.07421 0.08128 0.08646 0.09339 0.12407 Eigenvalues --- 0.14639 0.15029 0.15716 0.15974 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16020 Eigenvalues --- 0.16027 0.16093 0.16115 0.16864 0.17245 Eigenvalues --- 0.18032 0.18754 0.20018 0.21960 0.22073 Eigenvalues --- 0.22704 0.22747 0.23370 0.23746 0.24113 Eigenvalues --- 0.24204 0.24567 0.24795 0.24952 0.25017 Eigenvalues --- 0.25080 0.25527 0.25877 0.26605 0.26722 Eigenvalues --- 0.27288 0.28406 0.29172 0.29659 0.31005 Eigenvalues --- 0.32235 0.32851 0.33473 0.34443 0.34514 Eigenvalues --- 0.34522 0.34546 0.34805 0.34978 0.35367 Eigenvalues --- 0.35397 0.35419 0.35439 0.35491 0.35544 Eigenvalues --- 0.35574 0.35622 0.35726 0.35977 0.36052 Eigenvalues --- 0.36337 0.41310 0.41862 0.42346 0.42381 Eigenvalues --- 0.42943 0.44234 0.44946 0.45444 0.46238 Eigenvalues --- 0.46603 0.47033 0.47374 0.47508 0.47694 Eigenvalues --- 0.48063 0.48724 0.49039 0.49973 0.52005 Eigenvalues --- 0.53069 0.54447 0.55753 0.56560 0.60978 Eigenvalues --- 0.63995 0.66993 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.30464320D-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: 0.73854 0.26146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 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0.00000 1.92737 A55 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 -0.00000 0.00000 -0.00000 2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 0.00000 2.12573 A64 2.08544 0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07201 0.00000 -0.00000 0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 -0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07174 0.00000 -0.00000 0.00000 -0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 0.00000 2.11042 A73 2.07346 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-0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000009 0.000004 NO Predicted change in Energy=-1.099258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716889 2.570077 2 9 0 -3.569141 -1.124040 1.740378 3 9 0 -7.011479 -1.113602 -1.428635 4 8 0 -0.871651 0.275430 -1.264324 5 7 0 -2.122059 2.042587 0.714919 6 7 0 1.547884 -1.021103 0.236552 7 7 0 -1.813695 2.737680 -0.402170 8 7 0 -3.474230 3.765185 0.724587 9 7 0 8.648123 0.957620 -1.666369 10 6 0 -1.559276 -0.214791 -0.140722 11 6 0 -0.888226 -1.566562 0.262680 12 6 0 -1.431723 0.804092 1.016673 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806526 -2.523768 -0.929613 15 6 0 0.476513 -1.386722 0.873050 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518356 -0.256808 -1.770155 18 6 0 2.650205 -0.972070 1.061019 19 6 0 -5.304777 -1.125907 0.179660 20 6 0 -4.850681 -0.470464 -2.111011 21 6 0 -3.113215 2.666953 1.370240 22 6 0 2.403006 -1.318247 2.367223 23 6 0 -5.723126 -0.901917 -1.123820 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654849 3.758619 -0.352622 26 6 0 5.122846 -0.581246 1.259906 27 6 0 4.015304 -0.150115 -0.842154 28 6 0 6.332346 -0.190447 0.709805 29 6 0 5.219916 0.242415 -1.403877 30 6 0 6.388322 0.225281 -0.629182 31 6 0 7.633869 0.628847 -1.201104 32 1 0 -1.530543 -2.010857 1.029097 33 1 0 -0.372751 1.027410 1.169500 34 1 0 -1.852045 0.410580 1.942021 35 1 0 -0.151252 -2.114471 -1.699836 36 1 0 -1.797566 -2.688154 -1.360245 37 1 0 -0.407136 -3.489000 -0.607513 38 1 0 -1.065083 1.231399 -1.326235 39 1 0 -2.813444 0.072256 -2.525212 40 1 0 -5.990430 -1.464567 0.947128 41 1 0 -5.210741 -0.308482 -3.120711 42 1 0 -3.527633 2.296588 2.297588 43 1 0 3.086167 -1.357597 3.203585 44 1 0 -2.668022 4.520418 -1.120110 45 1 0 5.101845 -0.905922 2.294902 46 1 0 3.106820 -0.138608 -1.433627 47 1 0 7.236277 -0.207014 1.309238 48 1 0 5.262413 0.563537 -2.439272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081773 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804531 7 N 5.937200 4.752366 6.550035 2.773703 1.351343 8 N 7.162660 4.994533 6.399301 4.786186 2.189932 9 N 9.353059 12.853046 15.797772 9.552651 11.083525 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836209 6.109236 4.205344 1.342262 22 C 1.712383 6.008093 10.152976 5.143084 5.873800 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637314 11.138140 5.197244 6.608140 25 C 7.079325 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722162 12.439995 6.560459 7.724646 27 C 4.975927 8.071047 11.084322 4.923581 6.700720 28 C 6.078850 9.998656 13.545582 7.484103 8.744337 29 C 6.293703 9.434038 12.306357 6.093256 7.850766 30 C 6.767360 10.324076 13.490233 7.287876 8.805442 31 C 8.192128 11.714622 14.750394 8.513095 10.042308 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279256 3.895067 7.443584 2.595742 2.072996 34 H 3.419297 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938155 2.533826 5.195792 36 H 4.783435 3.898563 5.446905 3.106340 5.176052 37 H 3.817930 4.593899 7.066407 3.849430 5.940391 38 H 5.212335 4.606790 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872053 3.465963 6.136067 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188159 6.699278 44 H 8.012792 6.391737 7.120603 4.611688 3.131302 45 H 4.435236 8.691437 12.674402 7.053109 7.960832 46 H 4.906616 7.457468 10.165166 4.003539 6.059293 47 H 6.777928 10.852828 14.536726 8.520240 9.643256 48 H 7.117243 9.915329 12.429103 6.252220 8.164983 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687210 12.670855 0.000000 10 C 3.232170 2.974923 4.500669 10.387163 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580222 2.428534 3.609047 10.431951 1.547241 13 C 4.673629 3.425573 4.414790 11.831373 1.535104 14 C 3.026746 5.382882 7.028795 10.102142 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522931 4.316389 4.697886 12.930300 2.577881 17 C 5.502528 3.707319 4.733087 12.227381 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239607 5.250774 14.227872 3.868017 20 C 6.837829 4.736624 5.279769 13.581416 3.844575 21 C 6.050855 2.198907 1.324127 12.266698 3.605854 22 C 2.315013 6.473070 7.942382 7.775020 4.817373 23 C 7.398135 5.389906 5.500544 14.501208 4.333159 24 C 2.454108 6.699937 8.594386 5.395640 5.552542 25 C 6.391857 1.323749 1.353444 11.718733 4.127126 26 C 3.744473 7.867234 9.648199 4.833092 6.837163 27 C 2.830263 6.519983 8.595195 4.834193 5.618908 28 C 4.879040 8.727451 10.574317 3.510996 7.937360 29 C 4.215603 7.530037 9.619171 3.511841 6.911009 30 C 5.072752 8.581187 10.565678 2.592061 7.974746 31 C 6.467488 9.712978 11.701913 1.163303 9.292473 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958992 2.733403 4.160834 9.456384 2.160460 34 H 4.064217 3.303346 3.920077 11.116351 2.194224 35 H 2.798592 5.290655 7.175679 9.320294 2.832340 36 H 4.064586 5.509795 6.985937 11.067873 2.767949 37 H 3.259611 6.386871 7.987789 10.143536 3.502252 38 H 3.787303 1.919166 4.053386 9.723015 1.934201 39 H 5.276738 3.551238 4.963422 11.527750 2.709451 40 H 7.584706 6.076561 5.807848 15.066008 4.730802 41 H 7.580110 5.311261 5.864858 13.992364 4.714054 42 H 6.404359 3.228132 2.152663 12.874581 4.015820 43 H 3.358992 7.333581 8.684880 7.746745 5.836997 44 H 7.093860 2.103204 2.150176 11.876324 4.960919 45 H 4.108614 8.268902 9.891117 5.633875 7.126041 46 H 2.449199 5.792098 7.950327 5.653489 4.842505 47 H 5.845615 9.669650 11.438320 3.493412 8.914270 48 H 4.844465 7.677760 9.827996 3.495098 7.240481 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451837 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632319 6.128109 5.437428 22 C 3.914456 4.586224 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573352 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172382 6.703783 8.343266 6.612476 4.731475 27 C 5.222221 5.834026 7.068981 5.375121 4.122398 28 C 7.364121 7.833520 9.448039 7.687364 5.979005 29 C 6.584772 7.100624 8.339037 6.647910 5.508027 30 C 7.546806 8.012301 9.451805 7.708007 6.309100 31 C 8.921244 9.334571 10.751226 9.014043 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712858 3.427753 5.394952 7.032609 42 H 5.102083 2.874217 3.940819 6.407424 5.623990 43 H 4.948574 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359821 6.873539 8.608876 6.922700 4.862770 46 H 4.569125 5.243188 6.226840 4.610563 3.714439 47 H 8.303687 8.731676 10.430341 8.664092 6.875782 48 H 7.047570 7.537432 8.590378 6.974421 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309826 6.823130 4.539407 4.998128 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174833 25 C 4.909013 4.344963 7.247164 5.582476 5.079248 26 C 9.131677 9.162800 2.511226 10.497566 10.528371 27 C 8.125571 7.591351 2.482171 9.426568 8.962049 28 C 10.328410 10.158294 3.780536 11.686692 11.536703 29 C 9.446769 8.760182 3.762194 10.730753 10.120532 30 C 10.475692 9.983813 4.273635 11.798665 11.357600 31 C 11.821380 11.201801 5.702372 13.129898 12.565843 32 H 2.737748 3.855374 4.307987 3.968566 4.822490 33 H 4.139714 4.492842 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791465 4.169900 5.118118 35 H 4.555171 3.846199 4.095798 5.573920 4.995644 36 H 3.355004 3.006757 5.346973 4.136720 3.847507 37 H 4.532975 4.634490 4.297239 5.494610 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709093 4.802754 7.097810 4.399697 5.370547 43 H 7.580682 8.340837 2.220200 8.922205 9.592992 44 H 5.795696 4.895663 7.950363 6.365757 5.536676 45 H 9.252856 9.552692 2.745430 10.621696 10.892864 46 H 7.366159 6.634770 2.669534 8.621624 7.993172 47 H 11.257990 11.186925 4.656070 12.625306 12.564318 48 H 9.788208 8.844354 4.629661 11.017193 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076298 8.854079 0.000000 24 C 7.812888 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632909 7.936431 0.000000 26 C 8.854133 3.027681 11.109459 1.403571 9.051365 27 C 7.977866 3.776790 9.771466 1.403093 7.746534 28 C 9.890375 4.411200 12.214858 2.425722 9.873882 29 C 9.111267 4.959017 11.006275 2.426447 8.687966 30 C 10.011926 5.219547 12.173841 2.803580 9.712873 31 C 11.236792 6.624656 13.444647 4.232337 10.787637 32 H 4.950064 4.212256 4.841751 5.688401 6.038218 33 H 3.199772 3.826417 6.132547 4.651824 3.870960 34 H 2.647395 4.612493 5.109530 6.054378 4.137541 35 H 6.407855 4.868180 5.731305 4.899212 6.525042 36 H 6.153345 5.780612 4.319324 6.397743 6.581118 37 H 7.009289 4.632291 5.934587 5.357819 7.592442 38 H 3.677857 5.671857 5.127316 5.626446 3.140401 39 H 4.690081 7.285655 3.373301 7.430875 4.281889 40 H 5.052410 8.513979 2.162603 9.986602 6.332229 41 H 5.781131 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945816 5.172683 8.202875 3.150063 43 H 7.615148 1.080629 9.825361 2.948838 8.472399 44 H 3.136140 8.483325 6.223776 8.498361 1.081456 45 H 9.005978 2.731113 11.351990 2.165336 9.430463 46 H 7.377104 4.041456 8.868289 2.147004 7.039444 47 H 10.741294 5.070965 13.204120 3.408789 10.785286 48 H 9.438638 5.900824 11.160647 3.409767 8.788953 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141691 8.077182 7.520991 8.393964 33 H 5.726913 4.968736 6.830286 6.206159 7.042072 34 H 7.078001 6.518573 8.298424 7.825340 8.634180 35 H 6.239148 4.685563 7.179504 5.872985 7.027573 36 H 7.693917 6.363923 8.753234 7.604946 8.719594 37 H 6.520965 5.546276 7.618162 6.798630 7.744327 38 H 6.947249 5.287083 7.803144 6.362809 7.553238 39 H 8.816966 7.036614 9.704629 8.113028 9.396321 40 H 11.152712 10.249099 12.390743 11.580711 12.592611 41 H 11.227075 9.504568 12.162633 10.585349 11.875643 42 H 9.175484 8.528789 10.292015 9.718029 10.544310 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611923 8.158308 10.322182 8.977828 10.035267 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359700 3.254422 0.000000 34 H 9.995471 2.607710 1.779207 0.000000 35 H 8.269380 3.059453 4.260700 4.746757 0.000000 36 H 9.998990 2.497797 4.715413 4.528806 1.776171 37 H 9.053550 2.474963 4.853547 4.877972 1.774253 38 H 8.720693 4.034410 2.598005 3.460426 3.488483 39 H 10.545587 4.314894 4.529923 4.582021 3.542639 40 H 13.950585 4.493967 6.149611 4.651045 6.443973 41 H 13.021040 5.801969 6.602777 6.117936 5.556879 42 H 11.815301 4.914420 3.582831 2.547754 6.843741 43 H 6.635424 5.144819 4.667962 5.394805 5.924296 44 H 11.012712 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841909 5.914009 7.086204 6.709214 46 H 4.597525 5.574537 4.499253 6.023864 3.819677 47 H 2.675549 8.954857 7.709775 9.131234 8.201738 48 H 2.676028 8.049928 6.707719 8.356712 6.084921 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939761 6.139089 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358835 4.694188 43 H 6.815408 5.592005 6.667461 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667076 7.150658 45 H 8.008641 6.741304 7.464032 9.318913 11.187813 46 H 5.527981 4.924985 4.392405 6.023749 9.496637 47 H 9.741279 8.536225 8.827646 10.760014 13.291289 48 H 7.847363 7.205705 6.459265 8.091244 11.925074 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812581 4.167134 9.292797 0.000000 45 H 11.663414 9.204563 2.256696 10.073644 0.000000 46 H 8.488635 7.991752 4.794799 7.426547 4.297770 47 H 13.212230 11.095342 4.704871 11.240351 2.452714 48 H 10.531464 10.134408 6.345758 8.960407 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800005221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3455 3150. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003062 -0.000002113 2 9 0.000000353 -0.000002196 -0.000000584 3 9 -0.000000388 0.000001457 0.000000218 4 8 -0.000000267 0.000001464 0.000000647 5 7 -0.000000048 -0.000000986 0.000003233 6 7 -0.000000011 -0.000000298 -0.000001448 7 7 -0.000000009 0.000000358 0.000003691 8 7 0.000000140 -0.000001154 0.000005324 9 7 -0.000000372 0.000002208 -0.000000580 10 6 -0.000000131 0.000000059 0.000000145 11 6 0.000000104 -0.000000373 -0.000001547 12 6 0.000000229 -0.000001305 0.000001329 13 6 -0.000000221 0.000000428 0.000000189 14 6 -0.000000137 0.000001064 -0.000002740 15 6 0.000000256 -0.000001024 -0.000001675 16 6 0.000000298 -0.000000649 -0.000000166 17 6 -0.000000231 0.000001982 0.000000722 18 6 0.000000242 -0.000001222 -0.000001619 19 6 0.000000143 -0.000000409 -0.000000015 20 6 -0.000000382 0.000002390 0.000000476 21 6 0.000000228 -0.000001668 0.000003826 22 6 0.000000520 -0.000002788 -0.000001917 23 6 -0.000000196 0.000001140 0.000000268 24 6 0.000000154 -0.000000506 -0.000001369 25 6 -0.000000389 0.000000519 0.000005238 26 6 0.000000377 -0.000001369 -0.000001650 27 6 -0.000000168 0.000001125 -0.000001000 28 6 0.000000140 -0.000000659 -0.000001581 29 6 -0.000000164 0.000001812 -0.000000650 30 6 -0.000000078 0.000000916 -0.000000984 31 6 -0.000000430 0.000001584 -0.000000681 32 1 0.000000306 -0.000001295 -0.000001987 33 1 0.000000237 -0.000001422 0.000001418 34 1 0.000000407 -0.000002380 0.000000971 35 1 -0.000000299 0.000001994 -0.000002387 36 1 -0.000000187 0.000001546 -0.000002722 37 1 -0.000000023 0.000000686 -0.000003982 38 1 -0.000000314 0.000001531 0.000001791 39 1 -0.000000558 0.000002918 0.000000778 40 1 0.000000221 -0.000001340 -0.000000381 41 1 -0.000000670 0.000003554 0.000000821 42 1 0.000000448 -0.000002865 0.000003534 43 1 0.000000730 -0.000003761 -0.000002158 44 1 -0.000000340 0.000001213 0.000006071 45 1 0.000000497 -0.000002623 -0.000002051 46 1 -0.000000325 0.000001774 -0.000000716 47 1 0.000000257 -0.000001391 -0.000001670 48 1 -0.000000551 0.000003028 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000037 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 57 DE= 3.91D-11 DEPred=-1.10D-12 R=-3.56D+01 Trust test=-3.56D+01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00202 0.00242 0.00347 0.00508 Eigenvalues --- 0.00590 0.00977 0.01306 0.01437 0.01487 Eigenvalues --- 0.01799 0.01896 0.01949 0.02052 0.02064 Eigenvalues --- 0.02124 0.02132 0.02157 0.02162 0.02173 Eigenvalues --- 0.02177 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02290 0.02461 Eigenvalues --- 0.02505 0.02636 0.02903 0.03877 0.04825 Eigenvalues --- 0.04849 0.04929 0.05497 0.05598 0.05686 Eigenvalues --- 0.05817 0.05904 0.06242 0.06730 0.06902 Eigenvalues --- 0.07431 0.08125 0.08656 0.09340 0.12409 Eigenvalues --- 0.14660 0.14985 0.15753 0.15977 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16024 Eigenvalues --- 0.16031 0.16096 0.16113 0.16938 0.17287 Eigenvalues --- 0.18016 0.18713 0.20148 0.21962 0.22049 Eigenvalues --- 0.22700 0.22725 0.23378 0.23730 0.24136 Eigenvalues --- 0.24229 0.24596 0.24800 0.24957 0.25026 Eigenvalues --- 0.25078 0.25542 0.25873 0.26553 0.26732 Eigenvalues --- 0.27308 0.28406 0.29247 0.29691 0.30957 Eigenvalues --- 0.32190 0.32866 0.33537 0.34443 0.34509 Eigenvalues --- 0.34524 0.34549 0.34811 0.35019 0.35376 Eigenvalues --- 0.35397 0.35419 0.35450 0.35484 0.35542 Eigenvalues --- 0.35569 0.35619 0.35744 0.36007 0.36091 Eigenvalues --- 0.36344 0.41351 0.41946 0.42333 0.42371 Eigenvalues --- 0.42971 0.44213 0.45008 0.45449 0.46232 Eigenvalues --- 0.46596 0.47051 0.47367 0.47526 0.47726 Eigenvalues --- 0.48063 0.48730 0.49177 0.49907 0.51976 Eigenvalues --- 0.53130 0.54396 0.55777 0.56584 0.61146 Eigenvalues --- 0.64012 0.67021 1.26284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.45619337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.86721152D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30770 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.782047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750075 -1.716837 2.570093 2 9 0 -3.569149 -1.124056 1.740368 3 9 0 -7.011463 -1.113627 -1.428671 4 8 0 -0.871648 0.275454 -1.264304 5 7 0 -2.122087 2.042591 0.714937 6 7 0 1.547891 -1.021094 0.236556 7 7 0 -1.813714 2.737696 -0.402142 8 7 0 -3.474283 3.765169 0.724595 9 7 0 8.648143 0.957550 -1.666401 10 6 0 -1.559278 -0.214778 -0.140710 11 6 0 -0.888220 -1.566546 0.262691 12 6 0 -1.431742 0.804101 1.016691 13 6 0 -3.037256 -0.461098 -0.474549 14 6 0 -0.806515 -2.523750 -0.929604 15 6 0 0.476518 -1.386698 0.873059 16 6 0 -3.968857 -0.899547 0.467965 17 6 0 -3.518345 -0.256799 -1.770158 18 6 0 2.650211 -0.972051 1.061022 19 6 0 -5.304773 -1.125928 0.179638 20 6 0 -4.850666 -0.470464 -2.111026 21 6 0 -3.113263 2.666938 1.370246 22 6 0 2.403010 -1.318202 2.367233 23 6 0 -5.723114 -0.901932 -1.123844 24 6 0 3.945445 -0.566070 0.496038 25 6 0 -2.654883 3.758623 -0.352601 26 6 0 5.122858 -0.581257 1.259897 27 6 0 4.015313 -0.150120 -0.842160 28 6 0 6.332361 -0.190475 0.709789 29 6 0 5.219928 0.242393 -1.403890 30 6 0 6.388337 0.225246 -0.629200 31 6 0 7.633886 0.628794 -1.201129 32 1 0 -1.530534 -2.010846 1.029107 33 1 0 -0.372773 1.027428 1.169527 34 1 0 -1.852067 0.410581 1.942034 35 1 0 -0.151247 -2.114447 -1.699828 36 1 0 -1.797554 -2.688144 -1.360234 37 1 0 -0.407115 -3.488979 -0.607506 38 1 0 -1.065084 1.231422 -1.326211 39 1 0 -2.813431 0.072277 -2.525207 40 1 0 -5.990429 -1.464599 0.947098 41 1 0 -5.210720 -0.308478 -3.120727 42 1 0 -3.527691 2.296560 2.297584 43 1 0 3.086171 -1.357539 3.203596 44 1 0 -2.668054 4.520427 -1.120083 45 1 0 5.101858 -0.905930 2.294894 46 1 0 3.106826 -0.138603 -1.433629 47 1 0 7.236295 -0.207053 1.309218 48 1 0 5.262425 0.563510 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437964 0.000000 3 F 8.751882 4.678936 0.000000 4 O 4.615388 4.273546 6.297134 0.000000 5 N 5.081753 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334431 8.720326 3.128544 4.804556 7 N 5.937176 4.752370 6.550041 2.773706 1.351344 8 N 7.162643 4.994528 6.399285 4.786182 2.189932 9 N 9.353058 12.853069 15.797770 9.552662 11.083589 10 C 3.864938 2.899107 5.673896 1.405569 2.478830 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678113 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919053 14 C 3.914328 4.089015 6.382703 2.819896 5.028590 15 C 1.750357 4.145917 7.838520 3.024669 4.305552 16 C 5.230222 1.352472 3.591728 3.738193 3.482489 17 C 6.260104 3.616422 3.612843 2.746669 3.662298 18 C 2.538212 6.258199 9.978305 4.400784 5.655322 19 C 6.536408 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663330 21 C 5.965106 3.836203 6.109220 4.205340 1.342262 22 C 1.712383 6.008106 10.152982 5.143071 5.873799 23 C 7.497427 3.590629 1.340737 4.994266 5.001872 24 C 3.979492 7.637332 11.138140 5.197245 6.608175 25 C 7.079303 5.390450 6.623936 4.017909 2.090042 26 C 4.703976 8.722183 12.439999 6.560461 7.724687 27 C 4.975927 8.071063 11.084319 4.923586 6.700762 28 C 6.078850 9.998678 13.545584 7.484108 8.744387 29 C 6.293703 9.434056 12.306353 6.093265 7.850817 30 C 6.767359 10.324098 13.490232 7.287884 8.805496 31 C 8.192128 11.714644 14.750392 8.513105 10.042368 32 H 2.768078 2.334147 6.073406 3.304698 4.108405 33 H 3.279231 3.895069 7.443584 2.595741 2.072995 34 H 3.419285 2.311742 6.348561 3.355604 2.059644 35 H 4.382089 4.949534 6.938136 2.533829 5.195794 36 H 4.783442 3.898545 5.446892 3.106352 5.176052 37 H 3.817946 4.593891 7.066401 3.849432 5.940392 38 H 5.212314 4.606791 6.392900 0.977305 2.437526 39 H 6.470053 4.494158 4.498025 2.324151 3.854689 40 H 6.937732 2.570572 2.609592 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457059 42 H 5.872044 3.465952 6.136042 4.881237 2.131899 43 H 2.446991 6.818272 11.112137 6.188144 6.699273 44 H 8.012769 6.391740 7.120603 4.611688 3.131301 45 H 4.435236 8.691458 12.674408 7.053108 7.960869 46 H 4.906616 7.457481 10.165159 4.003544 6.059330 47 H 6.777927 10.852852 14.536730 8.520244 9.643308 48 H 7.117243 9.915346 12.429097 6.252232 8.165036 6 7 8 9 10 6 N 0.000000 7 N 5.082994 0.000000 8 N 6.954763 2.254490 0.000000 9 N 7.612480 10.687269 12.670943 0.000000 10 C 3.232178 2.974926 4.500664 10.387181 0.000000 11 C 2.496566 4.452532 5.943759 10.051601 1.562155 12 C 3.580246 2.428534 3.609047 10.432000 1.547241 13 C 4.673633 3.425578 4.414779 11.831384 1.535104 14 C 3.026737 5.382888 7.028789 10.102123 2.553499 15 C 1.298708 4.886914 6.494044 8.872418 2.558435 16 C 5.522937 4.316394 4.697876 12.930314 2.577880 17 C 5.502527 3.707322 4.733071 12.227381 2.548492 18 C 1.377410 5.985791 7.750088 6.865667 4.442682 19 C 6.853702 5.239613 5.250762 14.227881 3.868016 20 C 6.837826 4.736628 5.279750 13.581412 3.844575 21 C 6.050883 2.198907 1.324127 12.266780 3.605848 22 C 2.315013 6.473060 7.942386 7.775020 4.817370 23 C 7.398135 5.389912 5.500528 14.501209 4.333159 24 C 2.454108 6.699964 8.594431 5.395639 5.552552 25 C 6.391878 1.323749 1.353444 11.718809 4.127125 26 C 3.744472 7.867265 9.648254 4.833092 6.837174 27 C 2.830264 6.520019 8.595246 4.834193 5.618921 28 C 4.879039 8.727492 10.574384 3.510995 7.937373 29 C 4.215604 7.530084 9.619236 3.511840 6.911024 30 C 5.072752 8.581235 10.565751 2.592061 7.974762 31 C 6.467488 9.713033 11.701995 1.163303 9.292490 32 H 3.329331 4.967626 6.101905 10.939954 2.143632 33 H 2.959024 2.733399 4.160836 9.456442 2.160460 34 H 4.064242 3.303346 3.920077 11.116402 2.194225 35 H 2.798585 5.290660 7.175674 9.320276 2.832339 36 H 4.064579 5.509804 6.985928 11.067855 2.767951 37 H 3.259593 6.386875 7.987783 10.143499 3.502252 38 H 3.787309 1.919169 4.053383 9.723041 1.934201 39 H 5.276734 3.551239 4.963405 11.527746 2.709451 40 H 7.584710 6.076568 5.807837 15.066020 4.730801 41 H 7.580105 5.311264 5.864837 13.992354 4.714054 42 H 6.404389 3.228132 2.152663 12.874667 4.015812 43 H 3.358992 7.333565 8.684880 7.746744 5.836992 44 H 7.093879 2.103204 2.150176 11.876400 4.960919 45 H 4.108613 8.268927 9.891168 5.633875 7.126050 46 H 2.449201 5.792131 7.950369 5.653488 4.842516 47 H 5.845614 9.669693 11.438392 3.493412 8.914283 48 H 4.844466 7.677811 9.828063 3.495098 7.240498 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905582 3.072103 0.000000 15 C 1.505791 2.908898 3.875486 2.487701 0.000000 16 C 3.158694 3.104910 1.395869 3.819901 4.490298 17 C 3.572880 3.639498 1.397064 3.633129 4.921606 18 C 3.675766 4.451856 5.913234 4.280108 2.220856 19 C 4.439255 4.407498 2.451854 4.839282 5.828564 20 C 4.747305 4.805847 2.442662 4.686886 6.174394 21 C 4.909163 2.534299 3.632307 6.128102 5.437434 22 C 3.914456 4.586225 6.197326 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180827 6.531314 24 C 4.941632 5.573383 7.050616 5.333488 3.584554 25 C 5.644210 3.478539 4.238765 6.574010 6.146726 26 C 6.172380 6.703816 8.343274 6.612463 4.731475 27 C 5.222221 5.834061 7.068987 5.375108 4.122398 28 C 7.364119 7.833560 9.448048 7.687349 5.979004 29 C 6.584772 7.100665 8.339045 6.647895 5.508027 30 C 7.546805 8.012345 9.451814 7.707991 6.309100 31 C 8.921243 9.334617 10.751236 9.014024 7.719610 32 H 1.094241 2.816707 2.633042 2.150308 2.107646 33 H 2.795843 1.093000 3.466723 4.147933 2.576274 34 H 2.767350 1.089858 2.829200 4.236719 3.129733 35 H 2.166750 4.187728 3.544563 1.090940 2.746535 36 H 2.172269 4.240208 2.698339 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718909 38 H 3.222501 2.409611 2.734852 3.784901 3.750717 39 H 3.763582 3.871649 2.130677 3.648701 4.949806 40 H 5.148916 5.092491 3.427728 5.613980 6.467840 41 H 5.631541 5.712856 3.427753 5.394948 7.032607 42 H 5.102077 2.874217 3.940803 6.407413 5.623998 43 H 4.948575 5.465051 7.199217 5.796240 3.498934 44 H 6.490848 4.461541 5.036727 7.288487 6.982483 45 H 6.359819 6.873569 8.608883 6.922687 4.862769 46 H 4.569126 5.243220 6.226844 4.610554 3.714440 47 H 8.303685 8.731716 10.430351 8.664075 6.875782 48 H 7.047570 7.537475 8.590385 6.974406 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371767 0.000000 18 C 6.645979 6.824827 0.000000 19 C 1.385299 2.783597 8.005142 0.000000 20 C 2.759147 1.391733 8.159451 2.425487 0.000000 21 C 3.777031 4.309810 6.823158 4.539394 4.998111 22 C 6.662070 7.301167 1.373723 8.014516 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921375 7.806374 1.470258 9.272545 9.174830 25 C 4.909012 4.344957 7.247181 5.582475 5.079242 26 C 9.131689 9.162800 2.511226 10.497577 10.528370 27 C 8.125579 7.591348 2.482171 9.426573 8.962043 28 C 10.328424 10.158295 3.780535 11.686702 11.536701 29 C 9.446779 8.760181 3.762194 10.730759 10.120527 30 C 10.475705 9.983812 4.273635 11.798674 11.357597 31 C 11.821394 11.201801 5.702372 13.129908 12.565840 32 H 2.737752 3.855381 4.307986 3.968571 4.822498 33 H 4.139715 4.492840 3.626034 5.471878 5.749542 34 H 2.893115 4.123378 4.791488 4.169901 5.118118 35 H 4.555158 3.846188 4.095794 5.573903 4.995629 36 H 3.354988 3.006759 5.346969 4.136702 3.847504 37 H 4.532969 4.634491 4.297227 5.494603 5.578275 38 H 4.023927 2.903512 4.935341 5.079335 4.224095 39 H 3.352391 1.084110 6.618387 3.867643 2.148590 40 H 2.153045 3.866970 8.655417 1.083428 3.411669 41 H 3.843214 2.165834 8.928695 3.401393 1.084147 42 H 3.709075 4.802734 7.097843 4.399675 5.370523 43 H 7.580690 8.340833 2.220199 8.922214 9.592992 44 H 5.795697 4.895659 7.950376 6.365759 5.536673 45 H 9.252869 9.552692 2.745429 10.621708 10.892864 46 H 7.366165 6.634766 2.669535 8.621626 7.993164 47 H 11.258005 11.186926 4.656070 12.625318 12.564318 48 H 9.788217 8.844352 4.629661 11.017197 10.171109 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 5.076282 8.854083 0.000000 24 C 7.812934 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632906 7.936466 0.000000 26 C 8.854187 3.027681 11.109463 1.403571 9.051407 27 C 7.977916 3.776789 9.771465 1.403093 7.746577 28 C 9.890440 4.411200 12.214862 2.425721 9.873936 29 C 9.111329 4.959017 11.006274 2.426446 8.688023 30 C 10.011994 5.219547 12.173843 2.803580 9.712934 31 C 11.236869 6.624656 13.444648 4.232336 10.787707 32 H 4.950057 4.212256 4.841758 5.688400 6.038216 33 H 3.199776 3.826415 6.132547 4.651863 3.870960 34 H 2.647395 4.612501 5.109530 6.054412 4.137541 35 H 6.407850 4.868184 5.731288 4.899203 6.525042 36 H 6.153333 5.780613 4.319312 6.397734 6.581120 37 H 7.009283 4.632294 5.934582 5.357797 7.592442 38 H 3.677855 5.671842 5.127318 5.626453 3.140401 39 H 4.690066 7.285647 3.373301 7.430869 4.281881 40 H 5.052399 8.513990 2.162603 9.986611 6.332229 41 H 5.781112 9.439604 2.145292 9.847979 5.544018 42 H 1.081150 6.945832 5.172659 8.202926 3.150063 43 H 7.615154 1.080629 9.825366 2.948838 8.472388 44 H 3.136139 8.483316 6.223775 8.498392 1.081456 45 H 9.006030 2.731113 11.351996 2.165336 9.430500 46 H 7.377146 4.041455 8.868285 2.147004 7.039481 47 H 10.741363 5.070965 13.204125 3.408789 10.785343 48 H 9.438701 5.900823 11.160644 3.409767 8.789014 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718822 2.452912 2.453082 1.428757 32 H 6.809157 6.141690 8.077179 7.520990 8.393962 33 H 5.726953 4.968782 6.830334 6.206211 7.042125 34 H 7.078039 6.518609 8.298467 7.825382 8.634225 35 H 6.239137 4.685552 7.179491 5.872971 7.027557 36 H 7.693905 6.363914 8.753220 7.604933 8.719580 37 H 6.520939 5.546252 7.618131 6.798601 7.744295 38 H 6.947258 5.287097 7.803158 6.362829 7.553258 39 H 8.816961 7.036608 9.704625 8.113023 9.396317 40 H 11.152725 10.249105 12.390756 11.580719 12.592622 41 H 11.227070 9.504558 12.162626 10.585339 11.875634 42 H 9.175545 8.528842 10.292087 9.718094 10.544383 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611961 8.158348 10.322233 8.977883 10.035326 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359756 3.254418 0.000000 34 H 9.995519 2.607705 1.779207 0.000000 35 H 8.269363 3.059453 4.260710 4.746759 0.000000 36 H 9.998973 2.497795 4.715418 4.528801 1.776171 37 H 9.053515 2.474965 4.853551 4.877972 1.774253 38 H 8.720717 4.034411 2.598002 3.460425 3.488486 39 H 10.545584 4.314901 4.529921 4.582020 3.542632 40 H 13.950596 4.493971 6.149612 4.651047 6.443956 41 H 13.021031 5.801978 6.602776 6.117936 5.556865 42 H 11.815382 4.914409 3.582837 2.547754 6.843732 43 H 6.635423 5.144820 4.667954 5.394811 5.924302 44 H 11.012782 6.969254 4.765677 5.189723 7.119830 45 H 4.581345 6.841906 5.914043 7.086239 6.709205 46 H 4.597524 5.574538 4.499295 6.023896 3.819667 47 H 2.675549 8.954854 7.709823 9.131278 8.201724 48 H 2.676028 8.049928 6.707772 8.356754 6.084906 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987565 4.819922 0.000000 39 H 3.163715 4.706429 2.416180 0.000000 40 H 4.939740 6.139080 6.057679 4.950980 0.000000 41 H 4.517947 6.285418 4.772617 2.499322 4.300205 42 H 6.420302 7.186794 4.508973 5.358816 4.694168 43 H 6.815411 5.592011 6.667443 8.346787 9.353497 44 H 7.264912 8.338175 3.664635 4.667070 7.150661 45 H 8.008629 6.741279 7.464037 9.318909 11.187828 46 H 5.527974 4.924965 4.392419 6.023741 9.496640 47 H 9.741264 8.536193 8.827661 10.760011 13.291304 48 H 7.847351 7.205675 6.459289 8.091238 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243148 0.000000 43 H 10.485036 7.610287 0.000000 44 H 5.812576 4.167134 9.292782 0.000000 45 H 11.663411 9.204622 2.256698 10.073676 0.000000 46 H 8.488623 7.991795 4.794798 7.426582 4.297770 47 H 13.212224 11.095420 4.704871 11.240405 2.452714 48 H 10.531452 10.134473 6.345757 8.960468 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739710 0.0624627 0.0595237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794239022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003080 -0.000002173 2 9 0.000000468 -0.000002222 -0.000000359 3 9 -0.000000027 0.000001511 0.000000347 4 8 -0.000000288 0.000001414 0.000000557 5 7 0.000000337 -0.000001009 0.000002686 6 7 0.000000343 -0.000000143 -0.000001492 7 7 -0.000000343 0.000000471 0.000003783 8 7 -0.000000043 -0.000000736 0.000005275 9 7 -0.000000308 0.000002258 -0.000000611 10 6 0.000000193 0.000000158 0.000000201 11 6 0.000000044 -0.000000296 -0.000001595 12 6 0.000000145 -0.000001194 0.000001479 13 6 0.000000141 0.000000524 0.000000097 14 6 -0.000000070 0.000001012 -0.000002763 15 6 0.000000177 -0.000001202 -0.000001450 16 6 -0.000000262 -0.000000832 0.000000059 17 6 -0.000000544 0.000001989 0.000000281 18 6 0.000000158 -0.000001242 -0.000001654 19 6 0.000000095 -0.000000366 -0.000000182 20 6 -0.000000569 0.000002288 0.000000734 21 6 0.000000170 -0.000001826 0.000004153 22 6 0.000000615 -0.000002789 -0.000002035 23 6 -0.000000261 0.000001203 0.000000043 24 6 0.000000101 -0.000000490 -0.000001442 25 6 0.000000007 0.000000102 0.000005137 26 6 0.000000187 -0.000001417 -0.000001645 27 6 -0.000000184 0.000001082 -0.000000903 28 6 0.000000202 -0.000000737 -0.000001261 29 6 -0.000000484 0.000001777 -0.000000757 30 6 -0.000000150 0.000000946 -0.000001045 31 6 -0.000000223 0.000001622 -0.000000752 32 1 0.000000227 -0.000001281 -0.000001964 33 1 0.000000183 -0.000001459 0.000001401 34 1 0.000000392 -0.000002442 0.000001025 35 1 -0.000000283 0.000002028 -0.000002393 36 1 -0.000000236 0.000001561 -0.000002725 37 1 -0.000000042 0.000000712 -0.000003955 38 1 -0.000000327 0.000001521 0.000001835 39 1 -0.000000487 0.000002899 0.000000797 40 1 0.000000245 -0.000001318 -0.000000403 41 1 -0.000000615 0.000003552 0.000000871 42 1 0.000000373 -0.000002905 0.000003700 43 1 0.000000693 -0.000003751 -0.000002186 44 1 -0.000000375 0.000001250 0.000006052 45 1 0.000000528 -0.000002606 -0.000002069 46 1 -0.000000247 0.000001772 -0.000000684 47 1 0.000000318 -0.000001363 -0.000001661 48 1 -0.000000515 0.000003054 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 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 0.000000368 RMS 0.000000060 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 58 DE= -2.18D-11 DEPred=-5.78D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00222 0.00266 0.00345 0.00515 Eigenvalues --- 0.00588 0.00977 0.01307 0.01434 0.01489 Eigenvalues --- 0.01800 0.01880 0.01963 0.02052 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02160 0.02173 Eigenvalues --- 0.02176 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02464 Eigenvalues --- 0.02506 0.02629 0.02909 0.03880 0.04826 Eigenvalues --- 0.04840 0.04921 0.05495 0.05595 0.05685 Eigenvalues --- 0.05815 0.05899 0.06248 0.06730 0.06900 Eigenvalues --- 0.07432 0.08112 0.08641 0.09340 0.12399 Eigenvalues --- 0.14549 0.14919 0.15705 0.15974 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16021 Eigenvalues --- 0.16027 0.16095 0.16115 0.16915 0.17237 Eigenvalues --- 0.18014 0.18729 0.20047 0.21890 0.22013 Eigenvalues --- 0.22620 0.22727 0.23373 0.23734 0.24136 Eigenvalues --- 0.24202 0.24570 0.24799 0.24951 0.25017 Eigenvalues --- 0.25080 0.25522 0.25874 0.26551 0.26718 Eigenvalues --- 0.27281 0.28362 0.29218 0.29671 0.30924 Eigenvalues --- 0.32203 0.32816 0.33540 0.34443 0.34503 Eigenvalues --- 0.34525 0.34542 0.34811 0.34967 0.35360 Eigenvalues --- 0.35395 0.35415 0.35432 0.35495 0.35546 Eigenvalues --- 0.35564 0.35619 0.35704 0.35960 0.36051 Eigenvalues --- 0.36349 0.41337 0.41923 0.42291 0.42435 Eigenvalues --- 0.42963 0.44073 0.44839 0.45450 0.46218 Eigenvalues --- 0.46610 0.47092 0.47361 0.47510 0.47729 Eigenvalues --- 0.48062 0.48700 0.49016 0.49947 0.51900 Eigenvalues --- 0.53055 0.54457 0.55741 0.56574 0.61027 Eigenvalues --- 0.64055 0.67001 1.26231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.61024043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.72291684D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.242700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716903 2.570070 2 9 0 -3.569139 -1.124043 1.740377 3 9 0 -7.011482 -1.113594 -1.428630 4 8 0 -0.871653 0.275430 -1.264326 5 7 0 -2.122055 2.042585 0.714922 6 7 0 1.547884 -1.021105 0.236549 7 7 0 -1.813693 2.737678 -0.402167 8 7 0 -3.474220 3.765188 0.724599 9 7 0 8.648122 0.957627 -1.666365 10 6 0 -1.559276 -0.214793 -0.140724 11 6 0 -0.888227 -1.566565 0.262674 12 6 0 -1.431720 0.804088 1.016672 13 6 0 -3.037260 -0.461101 -0.474549 14 6 0 -0.806528 -2.523768 -0.929623 15 6 0 0.476512 -1.386728 0.873044 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518359 -0.256804 -1.770155 18 6 0 2.650203 -0.972074 1.061016 19 6 0 -5.304777 -1.125905 0.179662 20 6 0 -4.850685 -0.470457 -2.111009 21 6 0 -3.113205 2.666953 1.370248 22 6 0 2.403004 -1.318259 2.367219 23 6 0 -5.723128 -0.901911 -1.123817 24 6 0 3.945435 -0.566072 0.496042 25 6 0 -2.654843 3.758620 -0.352615 26 6 0 5.122838 -0.581213 1.259917 27 6 0 4.015309 -0.150146 -0.842163 28 6 0 6.332338 -0.190412 0.709816 29 6 0 5.219921 0.242386 -1.403885 30 6 0 6.388321 0.225284 -0.629180 31 6 0 7.633868 0.628853 -1.201101 32 1 0 -1.530544 -2.010862 1.029089 33 1 0 -0.372747 1.027404 1.169499 34 1 0 -1.852041 0.410574 1.942020 35 1 0 -0.151253 -2.114469 -1.699844 36 1 0 -1.797568 -2.688151 -1.360256 37 1 0 -0.407139 -3.489001 -0.607526 38 1 0 -1.065083 1.231399 -1.326235 39 1 0 -2.813448 0.072261 -2.525212 40 1 0 -5.990430 -1.464565 0.947130 41 1 0 -5.210746 -0.308473 -3.120707 42 1 0 -3.527621 2.296589 2.297597 43 1 0 3.086165 -1.357615 3.203581 44 1 0 -2.668016 4.520419 -1.120102 45 1 0 5.101833 -0.905862 2.294921 46 1 0 3.106829 -0.138663 -1.433644 47 1 0 7.236264 -0.206953 1.309258 48 1 0 5.262423 0.563484 -2.439287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334418 8.720327 3.128544 4.804527 7 N 5.937202 4.752365 6.550033 2.773702 1.351343 8 N 7.162661 4.994536 6.399307 4.786187 2.189932 9 N 9.353059 12.853043 15.797774 9.552650 11.083518 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678132 2.968164 6.386763 2.407511 1.449651 13 C 5.019025 2.372400 4.138895 2.419934 2.919055 14 C 3.914317 4.089028 6.382715 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305548 16 C 5.230216 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258182 9.978303 4.400790 5.655298 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836212 6.109241 4.205345 1.342262 22 C 1.712383 6.008090 10.152975 5.143086 5.873799 23 C 7.497420 3.590629 1.340737 4.994266 5.001874 24 C 3.979493 7.637311 11.138140 5.197245 6.608134 25 C 7.079327 5.390450 6.623940 4.017910 2.090042 26 C 4.703976 8.722154 12.439993 6.560454 7.724624 27 C 4.975927 8.071049 11.084326 4.923589 6.700733 28 C 6.078851 9.998648 13.545580 7.484098 8.744316 29 C 6.293704 9.434039 12.306361 6.093262 7.850775 30 C 6.767360 10.324073 13.490235 7.287876 8.805435 31 C 8.192129 11.714619 14.750395 8.513095 10.042301 32 H 2.768075 2.334148 6.073397 3.304697 4.108408 33 H 3.279259 3.895067 7.443584 2.595742 2.072996 34 H 3.419297 2.311739 6.348559 3.355605 2.059645 35 H 4.382078 4.949546 6.938159 2.533825 5.195792 36 H 4.783434 3.898566 5.446908 3.106337 5.176052 37 H 3.817928 4.593900 7.066408 3.849429 5.940391 38 H 5.212338 4.606790 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937720 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457063 42 H 5.872053 3.465969 6.136074 4.881245 2.131899 43 H 2.446990 6.818254 11.112128 6.188162 6.699279 44 H 8.012795 6.391738 7.120603 4.611687 3.131302 45 H 4.435238 8.691425 12.674398 7.053100 7.960797 46 H 4.906616 7.457475 10.165173 4.003556 6.059324 47 H 6.777928 10.852818 14.536722 8.520232 9.643225 48 H 7.117244 9.915333 12.429109 6.252231 8.165004 6 7 8 9 10 6 N 0.000000 7 N 5.082972 0.000000 8 N 6.954733 2.254490 0.000000 9 N 7.612480 10.687205 12.670843 0.000000 10 C 3.232169 2.974922 4.500671 10.387161 0.000000 11 C 2.496567 4.452529 5.943763 10.051601 1.562154 12 C 3.580218 2.428534 3.609047 10.431945 1.547241 13 C 4.673629 3.425572 4.414794 11.831372 1.535104 14 C 3.026748 5.382880 7.028797 10.102143 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522930 4.316388 4.697890 12.930298 2.577881 17 C 5.502529 3.707317 4.733092 12.227382 2.548493 18 C 1.377410 5.985778 7.750057 6.865667 4.442676 19 C 6.853698 5.239605 5.250779 14.227871 3.868017 20 C 6.837830 4.736622 5.279774 13.581418 3.844575 21 C 6.050851 2.198907 1.324127 12.266688 3.605856 22 C 2.315013 6.473072 7.942379 7.775021 4.817372 23 C 7.398136 5.389904 5.500549 14.501209 4.333159 24 C 2.454107 6.699933 8.594377 5.395640 5.552541 25 C 6.391854 1.323749 1.353444 11.718725 4.127126 26 C 3.744474 7.867212 9.648169 4.833092 6.837156 27 C 2.830261 6.519999 8.595209 4.834193 5.618914 28 C 4.879040 8.727430 10.574287 3.510996 7.937353 29 C 4.215601 7.530050 9.619182 3.511841 6.911013 30 C 5.072751 8.581183 10.565668 2.592061 7.974745 31 C 6.467488 9.712973 11.701902 1.163303 9.292471 32 H 3.329333 4.967625 6.101913 10.939957 2.143632 33 H 2.958987 2.733404 4.160833 9.456377 2.160460 34 H 4.064213 3.303346 3.920078 11.116345 2.194224 35 H 2.798594 5.290652 7.175681 9.320295 2.832340 36 H 4.064587 5.509792 6.985940 11.067874 2.767949 37 H 3.259614 6.386869 7.987790 10.143539 3.502251 38 H 3.787303 1.919165 4.053386 9.723013 1.934201 39 H 5.276740 3.551236 4.963426 11.527752 2.709451 40 H 7.584705 6.076560 5.807852 15.066007 4.730802 41 H 7.580111 5.311258 5.864863 13.992367 4.714054 42 H 6.404355 3.228132 2.152663 12.874569 4.015822 43 H 3.358992 7.333584 8.684878 7.746747 5.836998 44 H 7.093857 2.103204 2.150176 11.876316 4.960919 45 H 4.108617 8.268867 9.891071 5.633875 7.126031 46 H 2.449196 5.792135 7.950363 5.653489 4.842517 47 H 5.845616 9.669620 11.438277 3.493412 8.914260 48 H 4.844463 7.677786 9.828022 3.495099 7.240489 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819913 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451833 5.913230 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839296 5.828561 20 C 4.747304 4.805848 2.442662 4.686893 6.174395 21 C 4.909168 2.534299 3.632323 6.128112 5.437428 22 C 3.914456 4.586223 6.197325 4.756418 2.438978 23 C 5.073499 5.090020 2.798169 5.180839 6.531312 24 C 4.941633 5.573347 7.050610 5.333502 3.584554 25 C 5.644211 3.478539 4.238769 6.574010 6.146726 26 C 6.172383 6.703765 8.343261 6.612487 4.731476 27 C 5.222219 5.834035 7.068986 5.375113 4.122397 28 C 7.364122 7.833504 9.448035 7.687373 5.979006 29 C 6.584770 7.100630 8.339041 6.647903 5.508026 30 C 7.546806 8.012296 9.451805 7.708009 6.309100 31 C 8.921244 9.334565 10.751225 9.014044 7.719610 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129723 35 H 2.166750 4.187724 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409613 2.734851 3.784895 3.750725 39 H 3.763580 3.871651 2.130677 3.648698 4.949811 40 H 5.148918 5.092490 3.427728 5.613996 6.467835 41 H 5.631539 5.712857 3.427753 5.394953 7.032609 42 H 5.102085 2.874217 3.940825 6.407428 5.623990 43 H 4.948574 5.465054 7.199216 5.796235 3.498933 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359825 6.873512 8.608868 6.922718 4.862773 46 H 4.569122 5.243211 6.226850 4.610545 3.714437 47 H 8.303689 8.731653 10.430334 8.664105 6.875783 48 H 7.047567 7.537447 8.590385 6.974408 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777047 4.309831 6.823124 4.539412 4.998133 22 C 6.662061 7.301170 1.373723 8.014505 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806376 1.470258 9.272537 9.174834 25 C 4.909014 4.344964 7.247161 5.582478 5.079249 26 C 9.131671 9.162798 2.511226 10.497562 10.528370 27 C 8.125574 7.591357 2.482171 9.426571 8.962054 28 C 10.328405 10.158292 3.780536 11.686687 11.536701 29 C 9.446772 8.760188 3.762194 10.730756 10.120538 30 C 10.475691 9.983814 4.273635 11.798665 11.357602 31 C 11.821379 11.201802 5.702373 13.129898 12.565845 32 H 2.737747 3.855372 4.307987 3.968565 4.822489 33 H 4.139714 4.492842 3.626005 5.471877 5.749543 34 H 2.893113 4.123379 4.791460 4.169899 5.118117 35 H 4.555173 3.846202 4.095799 5.573923 4.995648 36 H 3.355007 3.006757 5.346975 4.136723 3.847508 37 H 4.532976 4.634490 4.297242 5.494611 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709099 4.802760 7.097803 4.399704 5.370554 43 H 7.580679 8.340837 2.220200 8.922202 9.592992 44 H 5.795696 4.895663 7.950360 6.365758 5.536677 45 H 9.252847 9.552687 2.745431 10.621689 10.892860 46 H 7.366167 6.634781 2.669534 8.621632 7.993181 47 H 11.257982 11.186921 4.656070 12.625299 12.564315 48 H 9.788214 8.844362 4.629661 11.017198 10.171124 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076303 8.854078 0.000000 24 C 7.812880 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632910 7.936425 0.000000 26 C 8.854104 3.027681 11.109456 1.403571 9.051339 27 C 7.977877 3.776791 9.771471 1.403093 7.746550 28 C 9.890348 4.411200 12.214856 2.425722 9.873856 29 C 9.111276 4.959018 11.006279 2.426447 8.687979 30 C 10.011916 5.219548 12.173842 2.803580 9.712866 31 C 11.236782 6.624657 13.444647 4.232337 10.787629 32 H 4.950067 4.212255 4.841749 5.688401 6.038218 33 H 3.199771 3.826416 6.132547 4.651818 3.870960 34 H 2.647396 4.612490 5.109529 6.054372 4.137541 35 H 6.407857 4.868180 5.731309 4.899214 6.525042 36 H 6.153348 5.780612 4.319326 6.397745 6.581118 37 H 7.009291 4.632292 5.934588 5.357823 7.592442 38 H 3.677858 5.671859 5.127316 5.626445 3.140401 39 H 4.690084 7.285656 3.373301 7.430877 4.281890 40 H 5.052415 8.513976 2.162603 9.986600 6.332230 41 H 5.781135 9.439607 2.145291 9.847989 5.544026 42 H 1.081150 6.945810 5.172690 8.202865 3.150063 43 H 7.615146 1.080629 9.825359 2.948839 8.472400 44 H 3.136140 8.483326 6.223776 8.498356 1.081456 45 H 9.005935 2.731112 11.351985 2.165336 9.430422 46 H 7.377135 4.041457 8.868297 2.147003 7.039482 47 H 10.741256 5.070965 13.204116 3.408789 10.785249 48 H 9.438660 5.900825 11.160653 3.409767 8.788982 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809161 6.141689 8.077183 7.520989 8.393964 33 H 5.726891 4.968747 6.830267 6.206167 7.042065 34 H 7.077983 6.518580 8.298408 7.825345 8.634175 35 H 6.239158 4.685554 7.179513 5.872978 7.027574 36 H 7.693926 6.363916 8.753243 7.604939 8.719596 37 H 6.520982 5.546265 7.618177 6.798620 7.744330 38 H 6.947238 5.287095 7.803133 6.362819 7.553237 39 H 8.816964 7.036621 9.704628 8.113035 9.396324 40 H 11.152707 10.249101 12.390738 11.580714 12.592610 41 H 11.227075 9.504574 12.162633 10.585355 11.875646 42 H 9.175454 8.528798 10.291987 9.718036 10.544298 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611897 8.158325 10.322156 8.977843 10.035260 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359693 3.254423 0.000000 34 H 9.995465 2.607711 1.779207 0.000000 35 H 8.269381 3.059453 4.260699 4.746757 0.000000 36 H 9.998991 2.497797 4.715412 4.528806 1.776171 37 H 9.053554 2.474963 4.853546 4.877972 1.774253 38 H 8.720692 4.034410 2.598005 3.460426 3.488482 39 H 10.545590 4.314892 4.529923 4.582021 3.542640 40 H 13.950583 4.493967 6.149611 4.651045 6.443976 41 H 13.021043 5.801967 6.602777 6.117936 5.556883 42 H 11.815289 4.914424 3.582829 2.547754 6.843744 43 H 6.635426 5.144818 4.667963 5.394804 5.924295 44 H 11.012705 6.969254 4.765679 5.189724 7.119828 45 H 4.581345 6.841914 5.913976 7.086177 6.709232 46 H 4.597525 5.574533 4.499280 6.023883 3.819656 47 H 2.675549 8.954860 7.709749 9.131211 8.201751 48 H 2.676028 8.049926 6.707735 8.356724 6.084907 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987551 4.819918 0.000000 39 H 3.163701 4.706424 2.416180 0.000000 40 H 4.939765 6.139091 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420327 7.186807 4.508978 5.358840 4.694195 43 H 6.815407 5.592004 6.667465 8.346798 9.353480 44 H 7.264904 8.338173 3.664634 4.667076 7.150659 45 H 8.008658 6.741333 7.464014 9.318909 11.187805 46 H 5.527964 4.924958 4.392432 6.023761 9.496643 47 H 9.741292 8.536247 8.827630 10.760011 13.291281 48 H 7.847350 7.205686 6.459283 8.091253 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243179 0.000000 43 H 10.485039 7.610268 0.000000 44 H 5.812581 4.167134 9.292800 0.000000 45 H 11.663412 9.204519 2.256692 10.073602 0.000000 46 H 8.488644 7.991780 4.794802 7.426588 4.297770 47 H 13.212228 11.095303 4.704870 11.240312 2.452713 48 H 10.531472 10.134427 6.345761 8.960439 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800078545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3113 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 883. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000648 -0.000003134 -0.000002047 2 9 0.000000388 -0.000002218 -0.000000483 3 9 -0.000000322 0.000001473 0.000000230 4 8 -0.000000258 0.000001453 0.000000631 5 7 -0.000000002 -0.000000913 0.000003062 6 7 0.000000007 -0.000000329 -0.000001468 7 7 -0.000000056 0.000000424 0.000003865 8 7 -0.000000002 -0.000001055 0.000005423 9 7 -0.000000393 0.000002194 -0.000000568 10 6 -0.000000094 0.000000125 0.000000188 11 6 0.000000139 -0.000000455 -0.000001581 12 6 0.000000199 -0.000001308 0.000001352 13 6 -0.000000152 0.000000412 0.000000256 14 6 -0.000000139 0.000001075 -0.000002737 15 6 0.000000180 -0.000000905 -0.000001709 16 6 0.000000227 -0.000000626 -0.000000300 17 6 -0.000000316 0.000001984 0.000000623 18 6 0.000000299 -0.000001263 -0.000001595 19 6 0.000000075 -0.000000405 -0.000000096 20 6 -0.000000356 0.000002383 0.000000522 21 6 0.000000251 -0.000001749 0.000003861 22 6 0.000000502 -0.000002698 -0.000001944 23 6 -0.000000243 0.000001114 0.000000326 24 6 0.000000128 -0.000000510 -0.000001389 25 6 -0.000000223 0.000000320 0.000005098 26 6 0.000000304 -0.000001383 -0.000001666 27 6 -0.000000163 0.000001109 -0.000000915 28 6 0.000000173 -0.000000678 -0.000001517 29 6 -0.000000275 0.000001829 -0.000000709 30 6 -0.000000150 0.000000889 -0.000000923 31 6 -0.000000269 0.000001640 -0.000000759 32 1 0.000000300 -0.000001300 -0.000001974 33 1 0.000000234 -0.000001440 0.000001412 34 1 0.000000422 -0.000002356 0.000000932 35 1 -0.000000301 0.000001986 -0.000002387 36 1 -0.000000188 0.000001542 -0.000002723 37 1 -0.000000022 0.000000676 -0.000003982 38 1 -0.000000331 0.000001527 0.000001799 39 1 -0.000000546 0.000002923 0.000000791 40 1 0.000000245 -0.000001335 -0.000000371 41 1 -0.000000663 0.000003554 0.000000810 42 1 0.000000456 -0.000002842 0.000003529 43 1 0.000000722 -0.000003775 -0.000002155 44 1 -0.000000368 0.000001247 0.000006074 45 1 0.000000503 -0.000002628 -0.000002056 46 1 -0.000000310 0.000001785 -0.000000733 47 1 0.000000271 -0.000001395 -0.000001672 48 1 -0.000000532 0.000003038 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000029 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 59 DE= -5.05D-11 DEPred=-1.24D-11 R= 4.06D+00 Trust test= 4.06D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00218 0.00243 0.00346 0.00512 Eigenvalues --- 0.00590 0.00977 0.01304 0.01443 0.01489 Eigenvalues --- 0.01799 0.01906 0.01949 0.02053 0.02064 Eigenvalues --- 0.02124 0.02132 0.02158 0.02163 0.02173 Eigenvalues --- 0.02179 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02462 Eigenvalues --- 0.02506 0.02644 0.02908 0.03879 0.04831 Eigenvalues --- 0.04853 0.04932 0.05497 0.05598 0.05685 Eigenvalues --- 0.05821 0.05904 0.06246 0.06730 0.06893 Eigenvalues --- 0.07431 0.08134 0.08656 0.09344 0.12410 Eigenvalues --- 0.14663 0.14995 0.15730 0.15975 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16024 Eigenvalues --- 0.16028 0.16094 0.16115 0.16936 0.17293 Eigenvalues --- 0.18019 0.18748 0.20132 0.21941 0.22008 Eigenvalues --- 0.22692 0.22725 0.23384 0.23755 0.24131 Eigenvalues --- 0.24197 0.24597 0.24804 0.24958 0.25019 Eigenvalues --- 0.25082 0.25542 0.25877 0.26597 0.26741 Eigenvalues --- 0.27315 0.28398 0.29235 0.29700 0.30986 Eigenvalues --- 0.32221 0.32876 0.33557 0.34443 0.34510 Eigenvalues --- 0.34523 0.34546 0.34812 0.35023 0.35369 Eigenvalues --- 0.35397 0.35418 0.35448 0.35489 0.35547 Eigenvalues --- 0.35571 0.35621 0.35722 0.35990 0.36070 Eigenvalues --- 0.36339 0.41343 0.41903 0.42331 0.42387 Eigenvalues --- 0.42971 0.44190 0.45007 0.45452 0.46237 Eigenvalues --- 0.46621 0.47071 0.47385 0.47515 0.47741 Eigenvalues --- 0.48053 0.48728 0.49073 0.49977 0.52052 Eigenvalues --- 0.53092 0.54464 0.55807 0.56596 0.61040 Eigenvalues --- 0.64076 0.66984 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.61107196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39635 0.60365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 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1.98160 -0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 0.00000 2.15844 A42 2.13453 0.00000 -0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 0.00000 2.05598 A44 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11058 0.00000 -0.00000 0.00000 0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 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A73 2.07346 0.00000 0.00000 -0.00000 0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 0.00000 0.00000 2.09984 A80 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 -0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 -0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 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0.00000 0.00574 D25 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 -0.00000 0.00000 0.00704 D27 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 -0.00001 0.00001 -0.00000 -0.92028 D31 1.24954 -0.00000 -0.00001 0.00001 -0.00000 1.24954 D32 -2.98549 -0.00000 -0.00001 0.00001 -0.00000 -2.98549 D33 -2.99048 -0.00000 -0.00001 0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 -0.00001 0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 -0.00001 0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00001 0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 -0.00001 0.00000 -0.00000 -2.93748 D38 -0.88932 -0.00000 -0.00001 0.00000 -0.00000 -0.88932 D39 1.15858 0.00000 0.00000 -0.00000 0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 -0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 -0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 -0.00000 0.00000 -3.07387 D43 1.12469 0.00000 0.00000 -0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 -0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 -0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 -0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 -0.00000 0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 -0.00000 0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 -0.00000 0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 -0.00000 0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 -0.00000 0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 -0.00000 0.00000 -0.00000 2.16047 D54 1.12736 0.00000 -0.00000 0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 -0.00000 0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 -0.00000 0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 -0.00000 0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 -0.00000 0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 -0.00000 0.00000 -0.00000 1.02009 D60 -3.11786 0.00000 -0.00000 0.00000 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-0.00000 0.00313 D79 0.00214 -0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D83 3.13220 0.00000 -0.00000 0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 -0.00000 0.00000 0.00000 -0.00806 D85 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D89 -3.06628 0.00000 0.00003 0.00001 0.00004 -3.06625 D90 0.07586 0.00000 0.00003 0.00001 0.00004 0.07589 D91 0.07835 0.00000 0.00003 0.00001 0.00004 0.07838 D92 -3.06270 0.00000 0.00003 0.00001 0.00004 -3.06266 D93 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D95 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D98 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 -0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 -0.00000 -0.00000 -0.00000 3.13420 D112 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.178830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716888 2.570078 2 9 0 -3.569141 -1.124040 1.740378 3 9 0 -7.011478 -1.113603 -1.428636 4 8 0 -0.871651 0.275429 -1.264323 5 7 0 -2.122059 2.042588 0.714918 6 7 0 1.547884 -1.021103 0.236553 7 7 0 -1.813694 2.737680 -0.402170 8 7 0 -3.474230 3.765186 0.724585 9 7 0 8.648123 0.957620 -1.666370 10 6 0 -1.559276 -0.214791 -0.140722 11 6 0 -0.888226 -1.566562 0.262682 12 6 0 -1.431724 0.804093 1.016673 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806526 -2.523769 -0.929612 15 6 0 0.476513 -1.386722 0.873051 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518356 -0.256808 -1.770155 18 6 0 2.650205 -0.972070 1.061019 19 6 0 -5.304777 -1.125908 0.179660 20 6 0 -4.850681 -0.470465 -2.111012 21 6 0 -3.113215 2.666954 1.370239 22 6 0 2.403006 -1.318246 2.367224 23 6 0 -5.723125 -0.901918 -1.123820 24 6 0 3.945436 -0.566071 0.496042 25 6 0 -2.654848 3.758619 -0.352624 26 6 0 5.122847 -0.581251 1.259905 27 6 0 4.015303 -0.150111 -0.842152 28 6 0 6.332347 -0.190451 0.709803 29 6 0 5.219915 0.242420 -1.403876 30 6 0 6.388322 0.225281 -0.629182 31 6 0 7.633869 0.628848 -1.201105 32 1 0 -1.530543 -2.010857 1.029098 33 1 0 -0.372751 1.027410 1.169501 34 1 0 -1.852045 0.410581 1.942021 35 1 0 -0.151252 -2.114472 -1.699835 36 1 0 -1.797566 -2.688154 -1.360244 37 1 0 -0.407135 -3.489000 -0.607511 38 1 0 -1.065082 1.231399 -1.326234 39 1 0 -2.813444 0.072256 -2.525211 40 1 0 -5.990430 -1.464568 0.947127 41 1 0 -5.210740 -0.308483 -3.120711 42 1 0 -3.527634 2.296589 2.297586 43 1 0 3.086167 -1.357595 3.203586 44 1 0 -2.668020 4.520417 -1.120112 45 1 0 5.101847 -0.905931 2.294899 46 1 0 3.106818 -0.138599 -1.433624 47 1 0 7.236279 -0.207022 1.309235 48 1 0 5.262411 0.563545 -2.439270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081773 3.629483 6.201837 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804531 7 N 5.937199 4.752367 6.550036 2.773703 1.351343 8 N 7.162661 4.994534 6.399302 4.786186 2.189932 9 N 9.353058 12.853046 15.797772 9.552650 11.083524 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678131 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258186 9.978303 4.400789 5.655303 19 C 6.536402 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836210 6.109236 4.205344 1.342262 22 C 1.712383 6.008094 10.152977 5.143084 5.873800 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138139 5.197244 6.608140 25 C 7.079325 5.390450 6.623940 4.017910 2.090042 26 C 4.703976 8.722163 12.439996 6.560460 7.724649 27 C 4.975926 8.071047 11.084321 4.923579 6.700717 28 C 6.078850 9.998657 13.545582 7.484103 8.744339 29 C 6.293703 9.434037 12.306356 6.093254 7.850763 30 C 6.767359 10.324077 13.490233 7.287876 8.805442 31 C 8.192128 11.714622 14.750393 8.513094 10.042307 32 H 2.768076 2.334148 6.073398 3.304698 4.108408 33 H 3.279256 3.895067 7.443584 2.595742 2.072996 34 H 3.419297 2.311739 6.348560 3.355605 2.059645 35 H 4.382079 4.949544 6.938154 2.533826 5.195792 36 H 4.783435 3.898562 5.446904 3.106340 5.176052 37 H 3.817930 4.593899 7.066406 3.849430 5.940391 38 H 5.212335 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872054 3.465964 6.136066 4.881243 2.131899 43 H 2.446991 6.818259 11.112131 6.188159 6.699278 44 H 8.012792 6.391738 7.120604 4.611687 3.131301 45 H 4.435236 8.691439 12.674403 7.053110 7.960837 46 H 4.906616 7.457467 10.165164 4.003535 6.059287 47 H 6.777927 10.852830 14.536726 8.520240 9.643259 48 H 7.117243 9.915328 12.429102 6.252218 8.164978 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687209 12.670854 0.000000 10 C 3.232170 2.974923 4.500669 10.387162 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580222 2.428534 3.609047 10.431951 1.547242 13 C 4.673629 3.425574 4.414790 11.831372 1.535104 14 C 3.026746 5.382882 7.028795 10.102142 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522931 4.316390 4.697886 12.930300 2.577881 17 C 5.502528 3.707319 4.733087 12.227380 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239608 5.250775 14.227871 3.868017 20 C 6.837829 4.736625 5.279769 13.581415 3.844575 21 C 6.050856 2.198907 1.324127 12.266698 3.605854 22 C 2.315013 6.473070 7.942382 7.775020 4.817373 23 C 7.398135 5.389907 5.500544 14.501207 4.333159 24 C 2.454107 6.699936 8.594386 5.395639 5.552542 25 C 6.391857 1.323749 1.353444 11.718732 4.127126 26 C 3.744473 7.867236 9.648203 4.833092 6.837164 27 C 2.830263 6.519979 8.595192 4.834193 5.618907 28 C 4.879040 8.727452 10.574319 3.510995 7.937360 29 C 4.215603 7.530033 9.619168 3.511841 6.911008 30 C 5.072752 8.581186 10.565678 2.592061 7.974746 31 C 6.467488 9.712977 11.701913 1.163303 9.292473 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958993 2.733403 4.160834 9.456384 2.160460 34 H 4.064217 3.303346 3.920077 11.116352 2.194224 35 H 2.798592 5.290654 7.175679 9.320294 2.832340 36 H 4.064586 5.509795 6.985937 11.067873 2.767949 37 H 3.259611 6.386871 7.987788 10.143536 3.502252 38 H 3.787303 1.919166 4.053385 9.723014 1.934201 39 H 5.276738 3.551238 4.963421 11.527749 2.709451 40 H 7.584706 6.076563 5.807849 15.066008 4.730802 41 H 7.580109 5.311261 5.864857 13.992363 4.714054 42 H 6.404360 3.228132 2.152663 12.874582 4.015820 43 H 3.358992 7.333580 8.684880 7.746744 5.836997 44 H 7.093859 2.103204 2.150176 11.876322 4.960919 45 H 4.108614 8.268905 9.891123 5.633876 7.126043 46 H 2.449199 5.792091 7.950320 5.653489 4.842502 47 H 5.845614 9.669653 11.438324 3.493412 8.914271 48 H 4.844465 7.677754 9.827990 3.495098 7.240480 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407498 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632319 6.128109 5.437429 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941632 5.573352 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172381 6.703785 8.343266 6.612475 4.731475 27 C 5.222221 5.834024 7.068980 5.375122 4.122398 28 C 7.364120 7.833522 9.448040 7.687363 5.979005 29 C 6.584772 7.100622 8.339036 6.647911 5.508027 30 C 7.546806 8.012302 9.451805 7.708007 6.309100 31 C 8.921244 9.334571 10.751225 9.014042 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032608 42 H 5.102083 2.874217 3.940819 6.407424 5.623991 43 H 4.948574 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359821 6.873543 8.608877 6.922698 4.862770 46 H 4.569125 5.243184 6.226838 4.610566 3.714439 47 H 8.303686 8.731679 10.430342 8.664090 6.875782 48 H 7.047570 7.537430 8.590376 6.974423 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777043 4.309826 6.823131 4.539407 4.998128 22 C 6.662064 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174832 25 C 4.909014 4.344963 7.247164 5.582477 5.079248 26 C 9.131678 9.162800 2.511226 10.497567 10.528371 27 C 8.125570 7.591350 2.482171 9.426567 8.962048 28 C 10.328411 10.158294 3.780536 11.686692 11.536703 29 C 9.446768 8.760181 3.762194 10.730752 10.120531 30 C 10.475692 9.983812 4.273635 11.798665 11.357600 31 C 11.821380 11.201800 5.702372 13.129898 12.565842 32 H 2.737748 3.855374 4.307987 3.968566 4.822490 33 H 4.139715 4.492842 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095797 5.573919 4.995644 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532974 4.634490 4.297239 5.494610 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709093 4.802754 7.097811 4.399697 5.370547 43 H 7.580682 8.340837 2.220199 8.922205 9.592993 44 H 5.795697 4.895663 7.950363 6.365758 5.536677 45 H 9.252857 9.552692 2.745430 10.621697 10.892865 46 H 7.366158 6.634768 2.669534 8.621623 7.993170 47 H 11.257991 11.186925 4.656070 12.625307 12.564318 48 H 9.788207 8.844352 4.629661 11.017191 10.171114 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076298 8.854080 0.000000 24 C 7.812889 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632910 7.936431 0.000000 26 C 8.854136 3.027681 11.109459 1.403571 9.051368 27 C 7.977863 3.776789 9.771465 1.403093 7.746530 28 C 9.890378 4.411200 12.214858 2.425722 9.873883 29 C 9.111264 4.959017 11.006274 2.426446 8.687962 30 C 10.011926 5.219547 12.173841 2.803580 9.712872 31 C 11.236792 6.624656 13.444646 4.232337 10.787636 32 H 4.950064 4.212256 4.841751 5.688401 6.038218 33 H 3.199772 3.826417 6.132547 4.651825 3.870960 34 H 2.647396 4.612494 5.109530 6.054378 4.137541 35 H 6.407855 4.868180 5.731305 4.899211 6.525042 36 H 6.153345 5.780611 4.319323 6.397742 6.581119 37 H 7.009289 4.632291 5.934587 5.357819 7.592441 38 H 3.677857 5.671856 5.127316 5.626445 3.140401 39 H 4.690080 7.285655 3.373301 7.430874 4.281888 40 H 5.052411 8.513980 2.162603 9.986602 6.332231 41 H 5.781130 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945817 5.172683 8.202876 3.150063 43 H 7.615149 1.080629 9.825361 2.948838 8.472398 44 H 3.136140 8.483325 6.223777 8.498360 1.081456 45 H 9.005984 2.731113 11.351991 2.165336 9.430468 46 H 7.377098 4.041455 8.868288 2.147004 7.039436 47 H 10.741298 5.070965 13.204121 3.408789 10.785290 48 H 9.438633 5.900823 11.160645 3.409767 8.788947 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809159 6.141691 8.077182 7.520991 8.393964 33 H 5.726915 4.968734 6.830289 6.206158 7.042072 34 H 7.078004 6.518571 8.298426 7.825339 8.634181 35 H 6.239146 4.685564 7.179503 5.872986 7.027572 36 H 7.693915 6.363924 8.753233 7.604946 8.719594 37 H 6.520962 5.546278 7.618160 6.798631 7.744327 38 H 6.947250 5.287080 7.803144 6.362806 7.553237 39 H 8.816966 7.036613 9.704629 8.113027 9.396321 40 H 11.152713 10.249098 12.390743 11.580711 12.592611 41 H 11.227075 9.504566 12.162632 10.585348 11.875642 42 H 9.175487 8.528786 10.292019 9.718027 10.544310 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611925 8.158303 10.322184 8.977823 10.035265 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359700 3.254422 0.000000 34 H 9.995471 2.607710 1.779207 0.000000 35 H 8.269380 3.059453 4.260701 4.746757 0.000000 36 H 9.998989 2.497797 4.715413 4.528806 1.776171 37 H 9.053550 2.474963 4.853547 4.877972 1.774253 38 H 8.720692 4.034410 2.598005 3.460426 3.488483 39 H 10.545586 4.314894 4.529923 4.582021 3.542639 40 H 13.950585 4.493967 6.149611 4.651046 6.443973 41 H 13.021039 5.801969 6.602777 6.117936 5.556879 42 H 11.815302 4.914420 3.582831 2.547754 6.843741 43 H 6.635424 5.144819 4.667961 5.394806 5.924296 44 H 11.012710 6.969254 4.765678 5.189724 7.119828 45 H 4.581345 6.841909 5.914013 7.086208 6.709212 46 H 4.597525 5.574537 4.499248 6.023861 3.819680 47 H 2.675549 8.954857 7.709779 9.131237 8.201736 48 H 2.676028 8.049929 6.707716 8.356710 6.084923 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939761 6.139089 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358834 4.694188 43 H 6.815408 5.592005 6.667461 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667076 7.150660 45 H 8.008639 6.741300 7.464034 9.318913 11.187814 46 H 5.527983 4.924989 4.392400 6.023746 9.496636 47 H 9.741278 8.536222 8.827647 10.760014 13.291290 48 H 7.847364 7.205708 6.459261 8.091241 11.925073 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812582 4.167134 9.292796 0.000000 45 H 11.663415 9.204569 2.256696 10.073649 0.000000 46 H 8.488633 7.991747 4.794798 7.426539 4.297770 47 H 13.212229 11.095348 4.704871 11.240354 2.452714 48 H 10.531462 10.134404 6.345757 8.960399 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799991745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2153 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2436 764. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000593 -0.000003067 -0.000002091 2 9 0.000000394 -0.000002206 -0.000000498 3 9 -0.000000282 0.000001479 0.000000248 4 8 -0.000000271 0.000001471 0.000000641 5 7 0.000000141 -0.000000907 0.000002936 6 7 0.000000000 -0.000000281 -0.000001402 7 7 -0.000000206 0.000000418 0.000003783 8 7 0.000000033 -0.000000977 0.000005333 9 7 -0.000000424 0.000002198 -0.000000554 10 6 -0.000000014 0.000000108 0.000000173 11 6 0.000000154 -0.000000406 -0.000001575 12 6 0.000000195 -0.000001302 0.000001341 13 6 -0.000000078 0.000000449 0.000000219 14 6 -0.000000131 0.000001065 -0.000002746 15 6 0.000000239 -0.000001016 -0.000001699 16 6 0.000000163 -0.000000694 -0.000000100 17 6 -0.000000397 0.000001996 0.000000506 18 6 0.000000292 -0.000001208 -0.000001610 19 6 0.000000033 -0.000000394 -0.000000147 20 6 -0.000000414 0.000002358 0.000000572 21 6 0.000000178 -0.000001746 0.000003946 22 6 0.000000529 -0.000002782 -0.000001972 23 6 -0.000000198 0.000001148 0.000000247 24 6 0.000000128 -0.000000507 -0.000001394 25 6 -0.000000131 0.000000263 0.000005168 26 6 0.000000269 -0.000001371 -0.000001685 27 6 -0.000000168 0.000001084 -0.000000902 28 6 0.000000127 -0.000000695 -0.000001429 29 6 -0.000000321 0.000001795 -0.000000718 30 6 -0.000000168 0.000000899 -0.000000962 31 6 -0.000000159 0.000001666 -0.000000803 32 1 0.000000284 -0.000001307 -0.000001964 33 1 0.000000232 -0.000001434 0.000001415 34 1 0.000000390 -0.000002399 0.000000989 35 1 -0.000000302 0.000001995 -0.000002382 36 1 -0.000000210 0.000001545 -0.000002728 37 1 -0.000000026 0.000000684 -0.000003980 38 1 -0.000000316 0.000001531 0.000001803 39 1 -0.000000527 0.000002913 0.000000795 40 1 0.000000254 -0.000001332 -0.000000365 41 1 -0.000000644 0.000003551 0.000000842 42 1 0.000000418 -0.000002867 0.000003603 43 1 0.000000724 -0.000003773 -0.000002164 44 1 -0.000000375 0.000001237 0.000006086 45 1 0.000000517 -0.000002616 -0.000002049 46 1 -0.000000299 0.000001771 -0.000000727 47 1 0.000000294 -0.000001375 -0.000001665 48 1 -0.000000520 0.000003035 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 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 0.000000074 RMS 0.000000015 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 60 DE= 3.87D-11 DEPred=-8.18D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00205 0.00248 0.00347 0.00512 Eigenvalues --- 0.00586 0.00977 0.01309 0.01435 0.01491 Eigenvalues --- 0.01800 0.01883 0.01961 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02161 0.02173 Eigenvalues --- 0.02177 0.02190 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02466 Eigenvalues --- 0.02506 0.02630 0.02912 0.03878 0.04844 Eigenvalues --- 0.04846 0.04929 0.05497 0.05597 0.05686 Eigenvalues --- 0.05823 0.05904 0.06256 0.06734 0.06905 Eigenvalues --- 0.07436 0.08118 0.08646 0.09344 0.12400 Eigenvalues --- 0.14591 0.14961 0.15699 0.15974 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16020 Eigenvalues --- 0.16028 0.16093 0.16116 0.16887 0.17244 Eigenvalues --- 0.18033 0.18746 0.20087 0.21924 0.22026 Eigenvalues --- 0.22650 0.22725 0.23380 0.23732 0.24130 Eigenvalues --- 0.24200 0.24577 0.24796 0.24953 0.25016 Eigenvalues --- 0.25086 0.25537 0.25877 0.26554 0.26730 Eigenvalues --- 0.27305 0.28393 0.29229 0.29691 0.30967 Eigenvalues --- 0.32227 0.32833 0.33544 0.34443 0.34511 Eigenvalues --- 0.34526 0.34547 0.34808 0.34984 0.35366 Eigenvalues --- 0.35396 0.35419 0.35433 0.35493 0.35547 Eigenvalues --- 0.35569 0.35622 0.35719 0.35971 0.36052 Eigenvalues --- 0.36344 0.41309 0.41880 0.42317 0.42408 Eigenvalues --- 0.42953 0.44144 0.44877 0.45457 0.46242 Eigenvalues --- 0.46613 0.47088 0.47368 0.47516 0.47738 Eigenvalues --- 0.48050 0.48721 0.49102 0.49995 0.51949 Eigenvalues --- 0.53083 0.54479 0.55779 0.56593 0.61012 Eigenvalues --- 0.64020 0.67013 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.86945132D-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: 0.52875 0.47125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 -0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 -0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 -0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.510004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716869 2.570081 2 9 0 -3.569145 -1.124051 1.740372 3 9 0 -7.011472 -1.113609 -1.428653 4 8 0 -0.871650 0.275444 -1.264314 5 7 0 -2.122072 2.042588 0.714932 6 7 0 1.547888 -1.021099 0.236552 7 7 0 -1.813704 2.737688 -0.402151 8 7 0 -3.474255 3.765176 0.724599 9 7 0 8.648134 0.957584 -1.666385 10 6 0 -1.559277 -0.214784 -0.140717 11 6 0 -0.888223 -1.566555 0.262682 12 6 0 -1.431732 0.804095 1.016683 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806521 -2.523758 -0.929614 15 6 0 0.476516 -1.386712 0.873051 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518352 -0.256799 -1.770157 18 6 0 2.650208 -0.972062 1.061019 19 6 0 -5.304775 -1.125917 0.179648 20 6 0 -4.850675 -0.470458 -2.111018 21 6 0 -3.113237 2.666943 1.370249 22 6 0 2.403007 -1.318229 2.367226 23 6 0 -5.723120 -0.901921 -1.123832 24 6 0 3.945441 -0.566071 0.496039 25 6 0 -2.654865 3.758622 -0.352604 26 6 0 5.122847 -0.581228 1.259908 27 6 0 4.015313 -0.150140 -0.842164 28 6 0 6.332349 -0.190438 0.709804 29 6 0 5.219927 0.242381 -1.403891 30 6 0 6.388330 0.225263 -0.629191 31 6 0 7.633878 0.628820 -1.201117 32 1 0 -1.530539 -2.010854 1.029098 33 1 0 -0.372761 1.027416 1.169515 34 1 0 -1.852055 0.410577 1.942028 35 1 0 -0.151249 -2.114456 -1.699836 36 1 0 -1.797560 -2.688146 -1.360245 37 1 0 -0.407126 -3.488989 -0.607517 38 1 0 -1.065084 1.231413 -1.326220 39 1 0 -2.813438 0.072272 -2.525209 40 1 0 -5.990430 -1.464584 0.947111 41 1 0 -5.210731 -0.308473 -3.120718 42 1 0 -3.527660 2.296570 2.297591 43 1 0 3.086168 -1.357577 3.203588 44 1 0 -2.668037 4.520424 -1.120088 45 1 0 5.101844 -0.905883 2.294911 46 1 0 3.106830 -0.138646 -1.433641 47 1 0 7.236278 -0.206992 1.309241 48 1 0 5.262427 0.563482 -2.439292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081763 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334425 8.720327 3.128544 4.804543 7 N 5.937188 4.752368 6.550037 2.773705 1.351343 8 N 7.162651 4.994531 6.399292 4.786184 2.189932 9 N 9.353059 12.853058 15.797772 9.552657 11.083557 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678121 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382709 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258192 9.978304 4.400787 5.655311 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836206 6.109227 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143078 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637323 11.138140 5.197245 6.608156 25 C 7.079314 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722169 12.439995 6.560456 7.724654 27 C 4.975927 8.071059 11.084323 4.923590 6.700754 28 C 6.078851 9.998664 13.545582 7.484102 8.744350 29 C 6.293704 9.434050 12.306357 6.093265 7.850803 30 C 6.767360 10.324087 13.490233 7.287881 8.805469 31 C 8.192128 11.714633 14.750393 8.513100 10.042338 32 H 2.768076 2.334148 6.073402 3.304698 4.108406 33 H 3.279244 3.895068 7.443584 2.595741 2.072996 34 H 3.419290 2.311741 6.348560 3.355604 2.059644 35 H 4.382084 4.949540 6.938147 2.533828 5.195793 36 H 4.783439 3.898555 5.446899 3.106345 5.176052 37 H 3.817938 4.593895 7.066405 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457060 42 H 5.872048 3.465958 6.136054 4.881240 2.131899 43 H 2.446991 6.818264 11.112133 6.188152 6.699276 44 H 8.012781 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691441 12.674403 7.053101 7.960828 46 H 4.906616 7.457481 10.165167 4.003554 6.059337 47 H 6.777928 10.852835 14.536725 8.520236 9.643264 48 H 7.117244 9.915342 12.429103 6.252235 8.165029 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687241 12.670899 0.000000 10 C 3.232174 2.974925 4.500667 10.387172 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431975 1.547241 13 C 4.673631 3.425575 4.414785 11.831378 1.535104 14 C 3.026742 5.382885 7.028792 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697881 12.930307 2.577881 17 C 5.502528 3.707320 4.733079 12.227382 2.548493 18 C 1.377410 5.985785 7.750074 6.865667 4.442679 19 C 6.853701 5.239610 5.250768 14.227877 3.868017 20 C 6.837828 4.736626 5.279759 13.581415 3.844575 21 C 6.050868 2.198907 1.324127 12.266740 3.605851 22 C 2.315013 6.473065 7.942383 7.775021 4.817371 23 C 7.398136 5.389908 5.500535 14.501209 4.333159 24 C 2.454107 6.699949 8.594407 5.395640 5.552547 25 C 6.391867 1.323749 1.353444 11.718772 4.127126 26 C 3.744473 7.867236 9.648210 4.833092 6.837164 27 C 2.830262 6.520016 8.595236 4.834193 5.618919 28 C 4.879040 8.727459 10.574336 3.510996 7.937363 29 C 4.215602 7.530073 9.619218 3.511841 6.911021 30 C 5.072752 8.581211 10.565714 2.592061 7.974754 31 C 6.467488 9.713006 11.701955 1.163303 9.292482 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959007 2.733401 4.160835 9.456413 2.160460 34 H 4.064228 3.303346 3.920077 11.116377 2.194224 35 H 2.798589 5.290657 7.175677 9.320284 2.832340 36 H 4.064583 5.509799 6.985932 11.067863 2.767950 37 H 3.259603 6.386873 7.987786 10.143517 3.502252 38 H 3.787306 1.919167 4.053384 9.723029 1.934201 39 H 5.276737 3.551238 4.963413 11.527749 2.709451 40 H 7.584708 6.076564 5.807842 15.066015 4.730802 41 H 7.580108 5.311261 5.864847 13.992360 4.714054 42 H 6.404373 3.228132 2.152663 12.874624 4.015816 43 H 3.358992 7.333573 8.684880 7.746746 5.836995 44 H 7.093869 2.103204 2.150176 11.876363 4.960919 45 H 4.108615 8.268891 9.891114 5.633875 7.126038 46 H 2.449198 5.792144 7.950378 5.653489 4.842520 47 H 5.845615 9.669653 11.438332 3.493412 8.914271 48 H 4.844465 7.677809 9.828055 3.495098 7.240496 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451846 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531313 24 C 4.941632 5.573366 7.050613 5.333494 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172382 6.703789 8.343266 6.612476 4.731476 27 C 5.222220 5.834053 7.068988 5.375108 4.122397 28 C 7.364121 7.833532 9.448041 7.687362 5.979005 29 C 6.584771 7.100652 8.339044 6.647896 5.508026 30 C 7.546806 8.012323 9.451810 7.707999 6.309100 31 C 8.921244 9.334594 10.751231 9.014033 7.719610 32 H 1.094241 2.816710 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784899 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949808 40 H 5.148918 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712856 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940811 6.407419 5.623994 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359822 6.873536 8.608874 6.922706 4.862771 46 H 4.569123 5.243224 6.226850 4.610544 3.714438 47 H 8.303687 8.731683 10.430341 8.664092 6.875783 48 H 7.047568 7.537468 8.590387 6.974403 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309818 6.823143 4.539400 4.998119 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806375 1.470258 9.272541 9.174832 25 C 4.909013 4.344959 7.247171 5.582475 5.079244 26 C 9.131680 9.162798 2.511226 10.497569 10.528369 27 C 8.125578 7.591353 2.482171 9.426573 8.962049 28 C 10.328415 10.158292 3.780536 11.686695 11.536701 29 C 9.446777 8.760185 3.762194 10.730759 10.120532 30 C 10.475699 9.983813 4.273635 11.798670 11.357599 31 C 11.821388 11.201801 5.702373 13.129903 12.565842 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626020 5.471877 5.749542 34 H 2.893114 4.123379 4.791475 4.169901 5.118118 35 H 4.555165 3.846195 4.095796 5.573913 4.995638 36 H 3.354997 3.006758 5.346972 4.136712 3.847506 37 H 4.532972 4.634491 4.297234 5.494607 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709084 4.802744 7.097825 4.399686 5.370535 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795696 4.895660 7.950369 6.365757 5.536674 45 H 9.252857 9.552688 2.745431 10.621698 10.892861 46 H 7.366168 6.634775 2.669534 8.621631 7.993174 47 H 11.257993 11.186922 4.656070 12.625309 12.564315 48 H 9.788218 8.844358 4.629661 11.017199 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076290 8.854081 0.000000 24 C 7.812909 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632907 7.936447 0.000000 26 C 8.854145 3.027681 11.109459 1.403571 9.051370 27 C 7.977904 3.776790 9.771468 1.403093 7.746571 28 C 9.890395 4.411200 12.214858 2.425722 9.873895 29 C 9.111310 4.959018 11.006277 2.426447 8.688009 30 C 10.011960 5.219548 12.173842 2.803580 9.712904 31 C 11.236830 6.624657 13.444648 4.232337 10.787672 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826415 6.132547 4.651842 3.870960 34 H 2.647395 4.612496 5.109530 6.054393 4.137541 35 H 6.407853 4.868182 5.731298 4.899208 6.525042 36 H 6.153339 5.780613 4.319319 6.397739 6.581119 37 H 7.009286 4.632293 5.934585 5.357809 7.592442 38 H 3.677856 5.671849 5.127317 5.626450 3.140401 39 H 4.690073 7.285651 3.373301 7.430873 4.281884 40 H 5.052405 8.513984 2.162603 9.986606 6.332229 41 H 5.781121 9.439606 2.145292 9.847983 5.544021 42 H 1.081150 6.945822 5.172671 8.202898 3.150063 43 H 7.615151 1.080629 9.825363 2.948839 8.472394 44 H 3.136140 8.483320 6.223775 8.498376 1.081456 45 H 9.005978 2.731113 11.351990 2.165336 9.430454 46 H 7.377151 4.041456 8.868292 2.147004 7.039493 47 H 10.741308 5.070965 13.204120 3.408789 10.785292 48 H 9.438691 5.900824 11.160649 3.409767 8.789010 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077181 7.520989 8.393963 33 H 5.726921 4.968771 6.830300 6.206195 7.042098 34 H 7.078010 6.518599 8.298437 7.825368 8.634202 35 H 6.239148 4.685550 7.179502 5.872971 7.027564 36 H 7.693917 6.363912 8.753232 7.604934 8.719587 37 H 6.520963 5.546254 7.618155 6.798606 7.744311 38 H 6.947246 5.287100 7.803144 6.362827 7.553248 39 H 8.816961 7.036615 9.704625 8.113029 9.396320 40 H 11.152716 10.249105 12.390748 11.580718 12.592617 41 H 11.227072 9.504566 12.162628 10.585346 11.875639 42 H 9.175500 8.528827 10.292039 9.718073 10.544346 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611926 8.158344 10.322193 8.977871 10.035296 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359728 3.254420 0.000000 34 H 9.995495 2.607708 1.779207 0.000000 35 H 8.269371 3.059453 4.260705 4.746758 0.000000 36 H 9.998981 2.497796 4.715415 4.528804 1.776171 37 H 9.053533 2.474964 4.853549 4.877972 1.774253 38 H 8.720706 4.034410 2.598003 3.460425 3.488484 39 H 10.545586 4.314897 4.529922 4.582020 3.542636 40 H 13.950591 4.493969 6.149612 4.651046 6.443966 41 H 13.021036 5.801973 6.602776 6.117936 5.556873 42 H 11.815341 4.914415 3.582834 2.547754 6.843737 43 H 6.635425 5.144819 4.667958 5.394808 5.924298 44 H 11.012748 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841910 5.914005 7.086205 6.709221 46 H 4.597525 5.574535 4.499297 6.023896 3.819656 47 H 2.675549 8.954857 7.709783 9.131243 8.201739 48 H 2.676028 8.049926 6.707761 8.356745 6.084902 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163709 4.706427 2.416180 0.000000 40 H 4.939752 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420312 7.186799 4.508974 5.358825 4.694178 43 H 6.815409 5.592007 6.667453 8.346792 9.353490 44 H 7.264908 8.338174 3.664635 4.667073 7.150659 45 H 8.008646 6.741311 7.464022 9.318907 11.187816 46 H 5.527964 4.924954 4.392433 6.023752 9.496643 47 H 9.741279 8.536222 8.827643 10.760009 13.291293 48 H 7.847346 7.205674 6.459292 8.091246 11.925081 41 42 43 44 45 41 H 0.000000 42 H 6.243160 0.000000 43 H 10.485038 7.610279 0.000000 44 H 5.812578 4.167134 9.292790 0.000000 45 H 11.663410 9.204567 2.256694 10.073633 0.000000 46 H 8.488634 7.991798 4.794800 7.426597 4.297770 47 H 13.212225 11.095361 4.704870 11.240354 2.452714 48 H 10.531462 10.134460 6.345759 8.960466 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796726333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2592. 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 3.66D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2406 720. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000587 -0.000003083 -0.000002111 2 9 0.000000396 -0.000002196 -0.000000525 3 9 -0.000000310 0.000001469 0.000000249 4 8 -0.000000261 0.000001455 0.000000607 5 7 0.000000054 -0.000000982 0.000003072 6 7 0.000000204 -0.000000213 -0.000001455 7 7 -0.000000155 0.000000318 0.000003780 8 7 0.000000076 -0.000000996 0.000005334 9 7 -0.000000395 0.000002218 -0.000000565 10 6 -0.000000086 0.000000078 0.000000183 11 6 0.000000028 -0.000000313 -0.000001590 12 6 0.000000163 -0.000001237 0.000001390 13 6 -0.000000163 0.000000436 0.000000169 14 6 -0.000000117 0.000001058 -0.000002738 15 6 0.000000217 -0.000001127 -0.000001593 16 6 0.000000157 -0.000000690 -0.000000174 17 6 -0.000000278 0.000001971 0.000000658 18 6 0.000000201 -0.000001234 -0.000001632 19 6 0.000000170 -0.000000392 -0.000000027 20 6 -0.000000423 0.000002368 0.000000528 21 6 0.000000306 -0.000001796 0.000003926 22 6 0.000000574 -0.000002780 -0.000002005 23 6 -0.000000230 0.000001161 0.000000220 24 6 0.000000122 -0.000000502 -0.000001397 25 6 -0.000000255 0.000000437 0.000005135 26 6 0.000000241 -0.000001399 -0.000001672 27 6 -0.000000201 0.000001085 -0.000000889 28 6 0.000000162 -0.000000747 -0.000001302 29 6 -0.000000440 0.000001805 -0.000000785 30 6 -0.000000223 0.000000888 -0.000000934 31 6 -0.000000054 0.000001693 -0.000000850 32 1 0.000000278 -0.000001284 -0.000001985 33 1 0.000000214 -0.000001428 0.000001416 34 1 0.000000414 -0.000002398 0.000000980 35 1 -0.000000289 0.000002007 -0.000002393 36 1 -0.000000197 0.000001556 -0.000002716 37 1 -0.000000025 0.000000690 -0.000003968 38 1 -0.000000299 0.000001523 0.000001788 39 1 -0.000000545 0.000002897 0.000000778 40 1 0.000000221 -0.000001329 -0.000000388 41 1 -0.000000660 0.000003552 0.000000819 42 1 0.000000429 -0.000002865 0.000003580 43 1 0.000000701 -0.000003757 -0.000002173 44 1 -0.000000357 0.000001229 0.000006058 45 1 0.000000524 -0.000002623 -0.000002071 46 1 -0.000000276 0.000001791 -0.000000706 47 1 0.000000313 -0.000001381 -0.000001676 48 1 -0.000000512 0.000003067 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001650 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 0.000000032 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 61 DE= -2.59D-11 DEPred=-3.51D-12 R= 7.38D+00 Trust test= 7.38D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00036 0.00237 0.00276 0.00343 0.00513 Eigenvalues --- 0.00589 0.00977 0.01304 0.01439 0.01487 Eigenvalues --- 0.01799 0.01888 0.01958 0.02052 0.02065 Eigenvalues --- 0.02124 0.02132 0.02158 0.02162 0.02173 Eigenvalues --- 0.02177 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02463 Eigenvalues --- 0.02506 0.02630 0.02903 0.03878 0.04807 Eigenvalues --- 0.04828 0.04922 0.05495 0.05595 0.05685 Eigenvalues --- 0.05815 0.05900 0.06252 0.06731 0.06896 Eigenvalues --- 0.07438 0.08115 0.08644 0.09339 0.12403 Eigenvalues --- 0.14553 0.14898 0.15725 0.15975 0.16000 Eigenvalues --- 0.16002 0.16005 0.16005 0.16008 0.16024 Eigenvalues --- 0.16029 0.16091 0.16116 0.16913 0.17247 Eigenvalues --- 0.18008 0.18704 0.20101 0.21862 0.22008 Eigenvalues --- 0.22628 0.22726 0.23367 0.23736 0.24133 Eigenvalues --- 0.24182 0.24573 0.24813 0.24957 0.25022 Eigenvalues --- 0.25082 0.25547 0.25878 0.26576 0.26729 Eigenvalues --- 0.27294 0.28369 0.29231 0.29669 0.30900 Eigenvalues --- 0.32201 0.32838 0.33539 0.34442 0.34503 Eigenvalues --- 0.34524 0.34546 0.34813 0.35005 0.35367 Eigenvalues --- 0.35397 0.35420 0.35440 0.35495 0.35551 Eigenvalues --- 0.35566 0.35623 0.35704 0.35978 0.36061 Eigenvalues --- 0.36351 0.41271 0.41837 0.42253 0.42377 Eigenvalues --- 0.42963 0.44132 0.44971 0.45443 0.46258 Eigenvalues --- 0.46622 0.47045 0.47377 0.47504 0.47688 Eigenvalues --- 0.48042 0.48730 0.48936 0.49969 0.51999 Eigenvalues --- 0.53085 0.54419 0.55783 0.56584 0.61022 Eigenvalues --- 0.64099 0.67019 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.54387240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42510 0.57490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.021996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716889 2.570077 2 9 0 -3.569141 -1.124042 1.740377 3 9 0 -7.011478 -1.113603 -1.428636 4 8 0 -0.871651 0.275431 -1.264323 5 7 0 -2.122060 2.042587 0.714920 6 7 0 1.547885 -1.021103 0.236552 7 7 0 -1.813695 2.737681 -0.402168 8 7 0 -3.474231 3.765185 0.724589 9 7 0 8.648124 0.957618 -1.666371 10 6 0 -1.559276 -0.214791 -0.140722 11 6 0 -0.888226 -1.566562 0.262680 12 6 0 -1.431724 0.804092 1.016674 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806526 -2.523767 -0.929614 15 6 0 0.476513 -1.386722 0.873049 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518356 -0.256807 -1.770155 18 6 0 2.650205 -0.972070 1.061019 19 6 0 -5.304777 -1.125908 0.179659 20 6 0 -4.850681 -0.470463 -2.111012 21 6 0 -3.113216 2.666952 1.370241 22 6 0 2.403006 -1.318246 2.367223 23 6 0 -5.723125 -0.901917 -1.123821 24 6 0 3.945437 -0.566072 0.496042 25 6 0 -2.654849 3.758620 -0.352620 26 6 0 5.122845 -0.581242 1.259907 27 6 0 4.015305 -0.150120 -0.842155 28 6 0 6.332345 -0.190444 0.709806 29 6 0 5.219918 0.242410 -1.403879 30 6 0 6.388323 0.225280 -0.629183 31 6 0 7.633870 0.628845 -1.201105 32 1 0 -1.530543 -2.010858 1.029096 33 1 0 -0.372751 1.027410 1.169502 34 1 0 -1.852045 0.410579 1.942021 35 1 0 -0.151252 -2.114470 -1.699837 36 1 0 -1.797566 -2.688153 -1.360246 37 1 0 -0.407135 -3.488999 -0.607515 38 1 0 -1.065083 1.231400 -1.326233 39 1 0 -2.813444 0.072258 -2.525211 40 1 0 -5.990430 -1.464569 0.947126 41 1 0 -5.210741 -0.308481 -3.120711 42 1 0 -3.527635 2.296587 2.297588 43 1 0 3.086167 -1.357596 3.203585 44 1 0 -2.668022 4.520419 -1.120108 45 1 0 5.101844 -0.905915 2.294904 46 1 0 3.106821 -0.138615 -1.433629 47 1 0 7.236277 -0.207008 1.309240 48 1 0 5.262415 0.563528 -2.439275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081772 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804532 7 N 5.937199 4.752366 6.550035 2.773703 1.351343 8 N 7.162660 4.994534 6.399301 4.786186 2.189932 9 N 9.353059 12.853047 15.797773 9.552652 11.083527 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655303 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965120 3.836209 6.109236 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143084 5.873800 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138140 5.197244 6.608141 25 C 7.079325 5.390450 6.623940 4.017910 2.090042 26 C 4.703976 8.722162 12.439995 6.560459 7.724645 27 C 4.975927 8.071048 11.084323 4.923582 6.700724 28 C 6.078850 9.998656 13.545582 7.484103 8.744337 29 C 6.293703 9.434039 12.306357 6.093257 7.850770 30 C 6.767360 10.324077 13.490234 7.287877 8.805444 31 C 8.192128 11.714623 14.750394 8.513096 10.042310 32 H 2.768075 2.334148 6.073399 3.304698 4.108408 33 H 3.279255 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938155 2.533826 5.195792 36 H 4.783435 3.898562 5.446905 3.106340 5.176052 37 H 3.817930 4.593899 7.066407 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872053 3.465964 6.136066 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188159 6.699278 44 H 8.012791 6.391738 7.120604 4.611688 3.131302 45 H 4.435237 8.691436 12.674402 7.053108 7.960829 46 H 4.906616 7.457470 10.165166 4.003541 6.059299 47 H 6.777928 10.852828 14.536726 8.520239 9.643254 48 H 7.117243 9.915330 12.429104 6.252223 8.164988 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687212 12.670858 0.000000 10 C 3.232170 2.974923 4.500669 10.387164 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580223 2.428534 3.609047 10.431953 1.547241 13 C 4.673629 3.425574 4.414790 11.831374 1.535104 14 C 3.026746 5.382882 7.028795 10.102141 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522931 4.316390 4.697886 12.930301 2.577881 17 C 5.502529 3.707319 4.733087 12.227381 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239608 5.250775 14.227872 3.868017 20 C 6.837829 4.736625 5.279769 13.581416 3.844575 21 C 6.050856 2.198907 1.324127 12.266701 3.605854 22 C 2.315013 6.473070 7.942382 7.775020 4.817372 23 C 7.398135 5.389907 5.500544 14.501209 4.333159 24 C 2.454107 6.699937 8.594387 5.395640 5.552542 25 C 6.391858 1.323749 1.353444 11.718736 4.127126 26 C 3.744473 7.867232 9.648198 4.833093 6.837163 27 C 2.830262 6.519987 8.595200 4.834193 5.618910 28 C 4.879040 8.727450 10.574316 3.510996 7.937360 29 C 4.215603 7.530041 9.619176 3.511841 6.911010 30 C 5.072752 8.581189 10.565681 2.592061 7.974747 31 C 6.467488 9.712980 11.701916 1.163303 9.292474 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958993 2.733403 4.160834 9.456386 2.160460 34 H 4.064218 3.303346 3.920077 11.116353 2.194224 35 H 2.798592 5.290654 7.175679 9.320293 2.832340 36 H 4.064586 5.509795 6.985937 11.067872 2.767949 37 H 3.259611 6.386871 7.987789 10.143535 3.502252 38 H 3.787303 1.919166 4.053385 9.723016 1.934201 39 H 5.276738 3.551237 4.963421 11.527750 2.709451 40 H 7.584706 6.076562 5.807848 15.066009 4.730802 41 H 7.580110 5.311261 5.864857 13.992364 4.714054 42 H 6.404360 3.228132 2.152663 12.874584 4.015820 43 H 3.358992 7.333580 8.684880 7.746745 5.836997 44 H 7.093860 2.103204 2.150176 11.876326 4.960919 45 H 4.108614 8.268898 9.891114 5.633876 7.126040 46 H 2.449199 5.792104 7.950334 5.653489 4.842507 47 H 5.845615 9.669648 11.438318 3.493412 8.914269 48 H 4.844465 7.677766 9.828003 3.495099 7.240483 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632319 6.128109 5.437428 22 C 3.914456 4.586224 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573353 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172382 6.703782 8.343266 6.612477 4.731475 27 C 5.222221 5.834029 7.068982 5.375119 4.122397 28 C 7.364121 7.833520 9.448039 7.687365 5.979005 29 C 6.584772 7.100627 8.339038 6.647908 5.508027 30 C 7.546806 8.012303 9.451806 7.708007 6.309100 31 C 8.921244 9.334573 10.751227 9.014042 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102083 2.874217 3.940819 6.407424 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359822 6.873537 8.608875 6.922702 4.862770 46 H 4.569125 5.243193 6.226842 4.610560 3.714439 47 H 8.303687 8.731675 10.430341 8.664093 6.875783 48 H 7.047569 7.537437 8.590379 6.974418 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777043 4.309826 6.823131 4.539407 4.998128 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174833 25 C 4.909014 4.344963 7.247165 5.582477 5.079248 26 C 9.131677 9.162800 2.511226 10.497566 10.528371 27 C 8.125571 7.591352 2.482171 9.426569 8.962049 28 C 10.328410 10.158294 3.780536 11.686692 11.536703 29 C 9.446770 8.760183 3.762194 10.730754 10.120533 30 C 10.475693 9.983813 4.273635 11.798666 11.357601 31 C 11.821381 11.201801 5.702373 13.129899 12.565844 32 H 2.737748 3.855374 4.307987 3.968566 4.822491 33 H 4.139714 4.492842 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791465 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995644 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532974 4.634490 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709092 4.802754 7.097811 4.399696 5.370546 43 H 7.580682 8.340837 2.220200 8.922205 9.592992 44 H 5.795696 4.895663 7.950363 6.365758 5.536677 45 H 9.252855 9.552691 2.745430 10.621696 10.892864 46 H 7.366161 6.634772 2.669534 8.621625 7.993173 47 H 11.257990 11.186925 4.656070 12.625306 12.564318 48 H 9.788210 8.844355 4.629661 11.017194 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076298 8.854079 0.000000 24 C 7.812890 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632910 7.936432 0.000000 26 C 8.854132 3.027681 11.109459 1.403571 9.051364 27 C 7.977870 3.776790 9.771467 1.403093 7.746538 28 C 9.890375 4.411200 12.214858 2.425722 9.873881 29 C 9.111271 4.959017 11.006276 2.426447 8.687970 30 C 10.011928 5.219547 12.173842 2.803580 9.712875 31 C 11.236795 6.624657 13.444647 4.232337 10.787639 32 H 4.950065 4.212256 4.841751 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651825 3.870960 34 H 2.647395 4.612493 5.109530 6.054379 4.137541 35 H 6.407855 4.868180 5.731305 4.899212 6.525042 36 H 6.153345 5.780612 4.319324 6.397742 6.581119 37 H 7.009289 4.632291 5.934587 5.357818 7.592442 38 H 3.677857 5.671856 5.127316 5.626446 3.140401 39 H 4.690080 7.285655 3.373301 7.430875 4.281888 40 H 5.052411 8.513979 2.162603 9.986602 6.332230 41 H 5.781130 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945816 5.172682 8.202876 3.150063 43 H 7.615149 1.080629 9.825361 2.948838 8.472398 44 H 3.136140 8.483325 6.223776 8.498362 1.081456 45 H 9.005975 2.731113 11.351990 2.165336 9.430459 46 H 7.377110 4.041456 8.868290 2.147004 7.039451 47 H 10.741292 5.070965 13.204120 3.408790 10.785284 48 H 9.438644 5.900824 11.160648 3.409767 8.788960 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520991 8.393964 33 H 5.726912 4.968740 6.830286 6.206163 7.042074 34 H 7.078001 6.518576 8.298424 7.825343 8.634182 35 H 6.239148 4.685561 7.179505 5.872983 7.027572 36 H 7.693917 6.363922 8.753235 7.604944 8.719594 37 H 6.520966 5.546273 7.618162 6.798627 7.744326 38 H 6.947248 5.287085 7.803143 6.362811 7.553239 39 H 8.816965 7.036615 9.704629 8.113029 9.396322 40 H 11.152712 10.249099 12.390743 11.580712 12.592611 41 H 11.227075 9.504568 12.162632 10.585350 11.875643 42 H 9.175483 8.528793 10.292016 9.718034 10.544312 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611921 8.158312 10.322181 8.977833 10.035268 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359702 3.254422 0.000000 34 H 9.995473 2.607710 1.779207 0.000000 35 H 8.269379 3.059453 4.260701 4.746757 0.000000 36 H 9.998989 2.497797 4.715413 4.528806 1.776171 37 H 9.053549 2.474963 4.853547 4.877972 1.774253 38 H 8.720694 4.034410 2.598005 3.460426 3.488483 39 H 10.545588 4.314894 4.529923 4.582021 3.542639 40 H 13.950585 4.493967 6.149611 4.651045 6.443973 41 H 13.021040 5.801969 6.602777 6.117936 5.556879 42 H 11.815304 4.914420 3.582831 2.547754 6.843741 43 H 6.635424 5.144819 4.667961 5.394806 5.924296 44 H 11.012715 6.969254 4.765678 5.189724 7.119829 45 H 4.581345 6.841910 5.914006 7.086202 6.709216 46 H 4.597525 5.574536 4.499259 6.023868 3.819674 47 H 2.675550 8.954858 7.709774 9.131233 8.201739 48 H 2.676028 8.049928 6.707724 8.356716 6.084919 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939761 6.139089 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358834 4.694188 43 H 6.815408 5.592005 6.667461 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667076 7.150659 45 H 8.008642 6.741306 7.464030 9.318912 11.187812 46 H 5.527978 4.924980 4.392409 6.023750 9.496638 47 H 9.741280 8.536226 8.827644 10.760014 13.291288 48 H 7.847360 7.205700 6.459268 8.091245 11.925075 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812581 4.167134 9.292797 0.000000 45 H 11.663414 9.204560 2.256695 10.073640 0.000000 46 H 8.488636 7.991758 4.794799 7.426554 4.297770 47 H 13.212229 11.095342 4.704871 11.240348 2.452714 48 H 10.531465 10.134414 6.345758 8.960414 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799545818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3485. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1637 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3485. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2735 1965. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000593 -0.000003074 -0.000002102 2 9 0.000000413 -0.000002220 -0.000000427 3 9 -0.000000217 0.000001487 0.000000266 4 8 -0.000000264 0.000001442 0.000000613 5 7 0.000000098 -0.000000912 0.000002964 6 7 0.000000022 -0.000000293 -0.000001435 7 7 -0.000000142 0.000000462 0.000003723 8 7 0.000000027 -0.000001024 0.000005372 9 7 -0.000000393 0.000002203 -0.000000571 10 6 0.000000017 0.000000113 0.000000187 11 6 0.000000136 -0.000000391 -0.000001569 12 6 0.000000218 -0.000001317 0.000001374 13 6 -0.000000029 0.000000468 0.000000203 14 6 -0.000000119 0.000001067 -0.000002736 15 6 0.000000232 -0.000001022 -0.000001680 16 6 0.000000072 -0.000000708 -0.000000135 17 6 -0.000000421 0.000001995 0.000000467 18 6 0.000000272 -0.000001213 -0.000001617 19 6 0.000000023 -0.000000394 -0.000000174 20 6 -0.000000440 0.000002346 0.000000603 21 6 0.000000144 -0.000001715 0.000003980 22 6 0.000000524 -0.000002780 -0.000001949 23 6 -0.000000211 0.000001147 0.000000245 24 6 0.000000139 -0.000000499 -0.000001405 25 6 -0.000000131 0.000000256 0.000005151 26 6 0.000000296 -0.000001375 -0.000001674 27 6 -0.000000164 0.000001100 -0.000000929 28 6 0.000000154 -0.000000682 -0.000001481 29 6 -0.000000277 0.000001800 -0.000000692 30 6 -0.000000146 0.000000905 -0.000000971 31 6 -0.000000276 0.000001631 -0.000000747 32 1 0.000000274 -0.000001300 -0.000001970 33 1 0.000000216 -0.000001436 0.000001409 34 1 0.000000392 -0.000002396 0.000000992 35 1 -0.000000298 0.000001999 -0.000002387 36 1 -0.000000213 0.000001545 -0.000002728 37 1 -0.000000029 0.000000691 -0.000003978 38 1 -0.000000328 0.000001539 0.000001809 39 1 -0.000000524 0.000002917 0.000000791 40 1 0.000000259 -0.000001330 -0.000000377 41 1 -0.000000641 0.000003553 0.000000845 42 1 0.000000420 -0.000002872 0.000003591 43 1 0.000000726 -0.000003766 -0.000002162 44 1 -0.000000369 0.000001241 0.000006071 45 1 0.000000510 -0.000002617 -0.000002045 46 1 -0.000000301 0.000001772 -0.000000720 47 1 0.000000282 -0.000001378 -0.000001668 48 1 -0.000000528 0.000003032 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 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 0.000000068 RMS 0.000000017 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 62 DE= 5.32D-11 DEPred=-6.02D-12 R=-8.84D+00 Trust test=-8.84D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00035 0.00203 0.00244 0.00348 0.00509 Eigenvalues --- 0.00586 0.00978 0.01303 0.01436 0.01491 Eigenvalues --- 0.01799 0.01890 0.01960 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02161 0.02173 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02464 Eigenvalues --- 0.02506 0.02632 0.02913 0.03878 0.04846 Eigenvalues --- 0.04850 0.04935 0.05498 0.05599 0.05686 Eigenvalues --- 0.05826 0.05906 0.06256 0.06736 0.06900 Eigenvalues --- 0.07439 0.08131 0.08652 0.09347 0.12399 Eigenvalues --- 0.14662 0.15032 0.15726 0.15975 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16022 Eigenvalues --- 0.16029 0.16093 0.16117 0.16898 0.17288 Eigenvalues --- 0.18040 0.18762 0.20091 0.21958 0.22053 Eigenvalues --- 0.22717 0.22734 0.23388 0.23745 0.24125 Eigenvalues --- 0.24214 0.24592 0.24799 0.24956 0.25016 Eigenvalues --- 0.25088 0.25542 0.25877 0.26623 0.26731 Eigenvalues --- 0.27325 0.28427 0.29211 0.29707 0.31026 Eigenvalues --- 0.32255 0.32875 0.33541 0.34443 0.34512 Eigenvalues --- 0.34525 0.34547 0.34808 0.34991 0.35364 Eigenvalues --- 0.35396 0.35418 0.35440 0.35492 0.35548 Eigenvalues --- 0.35574 0.35621 0.35733 0.35979 0.36058 Eigenvalues --- 0.36340 0.41288 0.41852 0.42355 0.42453 Eigenvalues --- 0.42952 0.44238 0.44878 0.45472 0.46248 Eigenvalues --- 0.46620 0.47109 0.47379 0.47518 0.47771 Eigenvalues --- 0.48044 0.48733 0.49182 0.50002 0.52005 Eigenvalues --- 0.53068 0.54549 0.55786 0.56601 0.60975 Eigenvalues --- 0.64044 0.66992 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.39478573D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70257 0.29743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000799 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 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 -0.00000 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D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 -0.00000 0.00000 -0.00000 -3.13771 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D89 -3.06625 -0.00000 -0.00000 0.00000 -0.00000 -3.06626 D90 0.07589 -0.00000 -0.00000 0.00000 -0.00000 0.07588 D91 0.07838 -0.00000 -0.00000 0.00000 -0.00000 0.07837 D92 -3.06267 -0.00000 -0.00000 0.00000 -0.00000 -3.06267 D93 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 0.00000 -0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 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D114 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.570951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716877 2.570080 2 9 0 -3.569143 -1.124046 1.740374 3 9 0 -7.011474 -1.113607 -1.428646 4 8 0 -0.871650 0.275438 -1.264318 5 7 0 -2.122067 2.042588 0.714926 6 7 0 1.547886 -1.021101 0.236552 7 7 0 -1.813700 2.737685 -0.402159 8 7 0 -3.474245 3.765180 0.724594 9 7 0 8.648129 0.957600 -1.666379 10 6 0 -1.559276 -0.214787 -0.140719 11 6 0 -0.888224 -1.566558 0.262682 12 6 0 -1.431728 0.804094 1.016679 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806523 -2.523762 -0.929613 15 6 0 0.476515 -1.386716 0.873051 16 6 0 -3.968857 -0.899539 0.467972 17 6 0 -3.518353 -0.256803 -1.770156 18 6 0 2.650206 -0.972065 1.061019 19 6 0 -5.304776 -1.125913 0.179653 20 6 0 -4.850677 -0.470461 -2.111016 21 6 0 -3.113228 2.666947 1.370245 22 6 0 2.403007 -1.318236 2.367225 23 6 0 -5.723123 -0.901919 -1.123827 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654858 3.758621 -0.352612 26 6 0 5.122847 -0.581238 1.259907 27 6 0 4.015309 -0.150128 -0.842159 28 6 0 6.332348 -0.190444 0.709804 29 6 0 5.219922 0.242397 -1.403884 30 6 0 6.388327 0.225271 -0.629187 31 6 0 7.633874 0.628831 -1.201112 32 1 0 -1.530541 -2.010855 1.029098 33 1 0 -0.372757 1.027413 1.169509 34 1 0 -1.852051 0.410578 1.942025 35 1 0 -0.151250 -2.114463 -1.699836 36 1 0 -1.797563 -2.688150 -1.360245 37 1 0 -0.407130 -3.488994 -0.607515 38 1 0 -1.065083 1.231407 -1.326226 39 1 0 -2.813441 0.072265 -2.525210 40 1 0 -5.990430 -1.464577 0.947118 41 1 0 -5.210735 -0.308477 -3.120715 42 1 0 -3.527649 2.296578 2.297589 43 1 0 3.086168 -1.357584 3.203587 44 1 0 -2.668031 4.520421 -1.120098 45 1 0 5.101845 -0.905904 2.294906 46 1 0 3.106825 -0.138626 -1.433633 47 1 0 7.236279 -0.207005 1.309239 48 1 0 5.262420 0.563509 -2.439282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081767 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334423 8.720327 3.128543 4.804538 7 N 5.937193 4.752367 6.550036 2.773704 1.351343 8 N 7.162655 4.994532 6.399296 4.786185 2.189932 9 N 9.353059 12.853053 15.797772 9.552654 11.083544 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678125 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024674 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400787 5.655307 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836207 6.109231 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143081 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637319 11.138140 5.197244 6.608149 25 C 7.079319 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722166 12.439995 6.560458 7.724652 27 C 4.975927 8.071054 11.084322 4.923585 6.700738 28 C 6.078851 9.998661 13.545582 7.484103 8.744346 29 C 6.293703 9.434044 12.306356 6.093260 7.850786 30 C 6.767360 10.324083 13.490233 7.287878 8.805457 31 C 8.192128 11.714629 14.750393 8.513098 10.042325 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279249 3.895068 7.443584 2.595742 2.072996 34 H 3.419293 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949542 6.938150 2.533827 5.195793 36 H 4.783437 3.898558 5.446901 3.106343 5.176052 37 H 3.817935 4.593897 7.066405 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872050 3.465960 6.136059 4.881241 2.131899 43 H 2.446991 6.818262 11.112132 6.188155 6.699277 44 H 8.012785 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691440 12.674403 7.053105 7.960832 46 H 4.906616 7.457475 10.165166 4.003546 6.059316 47 H 6.777928 10.852833 14.536726 8.520238 9.643262 48 H 7.117243 9.915336 12.429103 6.252228 8.165008 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954744 2.254490 0.000000 9 N 7.612480 10.687228 12.670881 0.000000 10 C 3.232172 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431965 1.547241 13 C 4.673630 3.425575 4.414787 11.831376 1.535104 14 C 3.026744 5.382884 7.028793 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930304 2.577881 17 C 5.502528 3.707319 4.733083 12.227381 2.548493 18 C 1.377410 5.985783 7.750069 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227875 3.868017 20 C 6.837828 4.736625 5.279763 13.581415 3.844575 21 C 6.050863 2.198907 1.324127 12.266722 3.605852 22 C 2.315013 6.473067 7.942383 7.775021 4.817371 23 C 7.398135 5.389908 5.500539 14.501209 4.333159 24 C 2.454107 6.699944 8.594398 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718755 4.127126 26 C 3.744473 7.867236 9.648207 4.833093 6.837164 27 C 2.830262 6.520000 8.595217 4.834193 5.618914 28 C 4.879040 8.727457 10.574329 3.510996 7.937362 29 C 4.215602 7.530056 9.619197 3.511841 6.911015 30 C 5.072752 8.581201 10.565699 2.592061 7.974750 31 C 6.467488 9.712994 11.701937 1.163303 9.292478 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959001 2.733402 4.160835 9.456401 2.160460 34 H 4.064224 3.303346 3.920077 11.116366 2.194224 35 H 2.798590 5.290656 7.175678 9.320288 2.832340 36 H 4.064584 5.509797 6.985934 11.067867 2.767950 37 H 3.259606 6.386872 7.987787 10.143525 3.502252 38 H 3.787305 1.919167 4.053385 9.723023 1.934201 39 H 5.276737 3.551238 4.963417 11.527749 2.709451 40 H 7.584707 6.076563 5.807845 15.066012 4.730802 41 H 7.580108 5.311261 5.864851 13.992361 4.714054 42 H 6.404368 3.228132 2.152663 12.874606 4.015818 43 H 3.358992 7.333576 8.684880 7.746745 5.836996 44 H 7.093865 2.103204 2.150176 11.876346 4.960919 45 H 4.108614 8.268897 9.891118 5.633876 7.126040 46 H 2.449198 5.792121 7.950353 5.653489 4.842513 47 H 5.845615 9.669653 11.438329 3.493412 8.914271 48 H 4.844465 7.677786 9.828027 3.495098 7.240489 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451842 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573360 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703787 8.343266 6.612475 4.731475 27 C 5.222220 5.834040 7.068985 5.375114 4.122397 28 C 7.364121 7.833528 9.448040 7.687362 5.979005 29 C 6.584771 7.100639 8.339041 6.647903 5.508027 30 C 7.546806 8.012314 9.451808 7.708002 6.309100 31 C 8.921244 9.334585 10.751229 9.014037 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873539 8.608876 6.922702 4.862770 46 H 4.569124 5.243207 6.226845 4.610554 3.714439 47 H 8.303687 8.731681 10.430342 8.664091 6.875783 48 H 7.047569 7.537451 8.590382 6.974412 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309822 6.823138 4.539403 4.998123 22 C 6.662065 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344961 7.247168 5.582476 5.079246 26 C 9.131679 9.162799 2.511226 10.497568 10.528370 27 C 8.125575 7.591352 2.482171 9.426570 8.962048 28 C 10.328413 10.158293 3.780536 11.686694 11.536701 29 C 9.446773 8.760183 3.762194 10.730756 10.120532 30 C 10.475696 9.983813 4.273635 11.798668 11.357599 31 C 11.821385 11.201801 5.702373 13.129901 12.565843 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791471 4.169901 5.118118 35 H 4.555167 3.846196 4.095797 5.573916 4.995640 36 H 3.354999 3.006758 5.346972 4.136715 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802749 7.097819 4.399690 5.370540 43 H 7.580684 8.340836 2.220200 8.922207 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536675 45 H 9.252857 9.552690 2.745430 10.621698 10.892863 46 H 7.366164 6.634772 2.669534 8.621627 7.993172 47 H 11.257993 11.186924 4.656070 12.625308 12.564316 48 H 9.788213 8.844356 4.629661 11.017196 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812901 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632908 7.936440 0.000000 26 C 8.854141 3.027681 11.109459 1.403571 9.051370 27 C 7.977886 3.776790 9.771467 1.403093 7.746553 28 C 9.890388 4.411200 12.214858 2.425722 9.873890 29 C 9.111291 4.959017 11.006276 2.426447 8.687989 30 C 10.011945 5.219547 12.173842 2.803580 9.712891 31 C 11.236814 6.624657 13.444647 4.232337 10.787657 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651835 3.870960 34 H 2.647395 4.612495 5.109530 6.054387 4.137541 35 H 6.407854 4.868181 5.731301 4.899209 6.525042 36 H 6.153341 5.780612 4.319321 6.397740 6.581119 37 H 7.009287 4.632292 5.934586 5.357814 7.592442 38 H 3.677857 5.671852 5.127317 5.626448 3.140401 39 H 4.690076 7.285653 3.373301 7.430873 4.281886 40 H 5.052407 8.513982 2.162603 9.986604 6.332229 41 H 5.781125 9.439606 2.145292 9.847984 5.544023 42 H 1.081150 6.945819 5.172676 8.202889 3.150063 43 H 7.615150 1.080629 9.825362 2.948839 8.472395 44 H 3.136140 8.483322 6.223775 8.498369 1.081456 45 H 9.005981 2.731113 11.351990 2.165336 9.430460 46 H 7.377129 4.041456 8.868290 2.147004 7.039469 47 H 10.741304 5.070965 13.204120 3.408790 10.785292 48 H 9.438667 5.900824 11.160647 3.409767 8.788983 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077181 7.520990 8.393964 33 H 5.726918 4.968755 6.830295 6.206179 7.042087 34 H 7.078007 6.518587 8.298432 7.825356 8.634193 35 H 6.239147 4.685556 7.179503 5.872978 7.027568 36 H 7.693916 6.363917 8.753233 7.604939 8.719590 37 H 6.520963 5.546264 7.618157 6.798617 7.744318 38 H 6.947248 5.287092 7.803145 6.362818 7.553244 39 H 8.816963 7.036614 9.704626 8.113028 9.396320 40 H 11.152715 10.249102 12.390746 11.580715 12.592614 41 H 11.227073 9.504566 12.162630 10.585347 11.875640 42 H 9.175494 8.528810 10.292030 9.718053 10.544331 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611926 8.158327 10.322190 8.977851 10.035284 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359716 3.254421 0.000000 34 H 9.995485 2.607709 1.779207 0.000000 35 H 8.269375 3.059453 4.260703 4.746757 0.000000 36 H 9.998985 2.497796 4.715414 4.528804 1.776171 37 H 9.053540 2.474964 4.853548 4.877972 1.774253 38 H 8.720700 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314896 4.529922 4.582021 3.542637 40 H 13.950588 4.493969 6.149612 4.651046 6.443969 41 H 13.021038 5.801971 6.602777 6.117936 5.556876 42 H 11.815325 4.914417 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667959 5.394807 5.924297 44 H 11.012733 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914009 7.086206 6.709217 46 H 4.597525 5.574536 4.499276 6.023881 3.819666 47 H 2.675550 8.954857 7.709782 9.131241 8.201738 48 H 2.676028 8.049927 6.707742 8.356730 6.084911 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939756 6.139087 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358829 4.694182 43 H 6.815408 5.592006 6.667456 8.346794 9.353487 44 H 7.264907 8.338174 3.664634 4.667074 7.150659 45 H 8.008643 6.741306 7.464027 9.318910 11.187815 46 H 5.527972 4.924969 4.392419 6.023750 9.496640 47 H 9.741279 8.536222 8.827645 10.760011 13.291292 48 H 7.847354 7.205689 6.459279 8.091244 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812579 4.167134 9.292793 0.000000 45 H 11.663412 9.204568 2.256695 10.073640 0.000000 46 H 8.488634 7.991776 4.794800 7.426572 4.297770 47 H 13.212227 11.095355 4.704871 11.240355 2.452714 48 H 10.531462 10.134436 6.345759 8.960438 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798158793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3136 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2422 768. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000003071 -0.000002162 2 9 0.000000455 -0.000002225 -0.000000353 3 9 -0.000000131 0.000001503 0.000000297 4 8 -0.000000275 0.000001425 0.000000603 5 7 0.000000129 -0.000000947 0.000002953 6 7 -0.000000021 -0.000000268 -0.000001452 7 7 -0.000000183 0.000000544 0.000003602 8 7 0.000000043 -0.000001023 0.000005409 9 7 -0.000000416 0.000002208 -0.000000556 10 6 0.000000115 0.000000093 0.000000190 11 6 0.000000159 -0.000000368 -0.000001558 12 6 0.000000237 -0.000001380 0.000001389 13 6 0.000000073 0.000000507 0.000000213 14 6 -0.000000104 0.000001068 -0.000002731 15 6 0.000000231 -0.000001052 -0.000001640 16 6 -0.000000083 -0.000000747 -0.000000112 17 6 -0.000000513 0.000001997 0.000000344 18 6 0.000000266 -0.000001214 -0.000001629 19 6 -0.000000003 -0.000000376 -0.000000232 20 6 -0.000000491 0.000002317 0.000000672 21 6 0.000000053 -0.000001625 0.000004044 22 6 0.000000526 -0.000002808 -0.000001908 23 6 -0.000000218 0.000001158 0.000000206 24 6 0.000000161 -0.000000496 -0.000001416 25 6 -0.000000071 0.000000179 0.000005143 26 6 0.000000299 -0.000001390 -0.000001657 27 6 -0.000000179 0.000001101 -0.000000939 28 6 0.000000155 -0.000000702 -0.000001429 29 6 -0.000000318 0.000001809 -0.000000718 30 6 -0.000000181 0.000000903 -0.000000957 31 6 -0.000000173 0.000001656 -0.000000797 32 1 0.000000257 -0.000001297 -0.000001972 33 1 0.000000209 -0.000001425 0.000001407 34 1 0.000000380 -0.000002405 0.000001005 35 1 -0.000000301 0.000001999 -0.000002385 36 1 -0.000000225 0.000001545 -0.000002733 37 1 -0.000000033 0.000000696 -0.000003977 38 1 -0.000000333 0.000001554 0.000001823 39 1 -0.000000502 0.000002909 0.000000795 40 1 0.000000271 -0.000001320 -0.000000380 41 1 -0.000000623 0.000003551 0.000000857 42 1 0.000000433 -0.000002880 0.000003598 43 1 0.000000733 -0.000003764 -0.000002157 44 1 -0.000000372 0.000001237 0.000006071 45 1 0.000000511 -0.000002626 -0.000002054 46 1 -0.000000302 0.000001779 -0.000000713 47 1 0.000000292 -0.000001381 -0.000001671 48 1 -0.000000526 0.000003050 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001650 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 0.000000034 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 63 DE= -3.23D-11 DEPred=-1.57D-12 R= 2.06D+01 Trust test= 2.06D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00037 0.00230 0.00270 0.00344 0.00511 Eigenvalues --- 0.00589 0.00976 0.01302 0.01438 0.01489 Eigenvalues --- 0.01799 0.01885 0.01962 0.02052 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02162 0.02173 Eigenvalues --- 0.02177 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02463 Eigenvalues --- 0.02506 0.02627 0.02904 0.03881 0.04818 Eigenvalues --- 0.04836 0.04925 0.05496 0.05596 0.05685 Eigenvalues --- 0.05816 0.05902 0.06253 0.06733 0.06886 Eigenvalues --- 0.07442 0.08109 0.08642 0.09343 0.12395 Eigenvalues --- 0.14569 0.14901 0.15687 0.15975 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16024 Eigenvalues --- 0.16030 0.16092 0.16118 0.16888 0.17277 Eigenvalues --- 0.18028 0.18710 0.20104 0.21865 0.22005 Eigenvalues --- 0.22635 0.22723 0.23383 0.23727 0.24126 Eigenvalues --- 0.24197 0.24581 0.24812 0.24952 0.25016 Eigenvalues --- 0.25088 0.25542 0.25876 0.26559 0.26713 Eigenvalues --- 0.27304 0.28378 0.29220 0.29714 0.30914 Eigenvalues --- 0.32194 0.32836 0.33572 0.34442 0.34497 Eigenvalues --- 0.34526 0.34543 0.34813 0.34955 0.35342 Eigenvalues --- 0.35396 0.35413 0.35428 0.35489 0.35547 Eigenvalues --- 0.35567 0.35617 0.35724 0.35978 0.36050 Eigenvalues --- 0.36349 0.41263 0.41848 0.42282 0.42399 Eigenvalues --- 0.42931 0.44079 0.44818 0.45468 0.46248 Eigenvalues --- 0.46620 0.47061 0.47368 0.47521 0.47838 Eigenvalues --- 0.48066 0.48712 0.49195 0.49959 0.51982 Eigenvalues --- 0.53060 0.54594 0.55786 0.56595 0.60907 Eigenvalues --- 0.64039 0.66986 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.02866815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.74929480D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 -0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 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-0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.100383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716891 2.570084 2 9 0 -3.569141 -1.124026 1.740386 3 9 0 -7.011481 -1.113604 -1.428625 4 8 0 -0.871651 0.275415 -1.264330 5 7 0 -2.122051 2.042590 0.714901 6 7 0 1.547882 -1.021106 0.236557 7 7 0 -1.813685 2.737673 -0.402193 8 7 0 -3.474217 3.765191 0.724558 9 7 0 8.648114 0.957650 -1.666360 10 6 0 -1.559275 -0.214796 -0.140724 11 6 0 -0.888228 -1.566566 0.262688 12 6 0 -1.431718 0.804095 1.016664 13 6 0 -3.037259 -0.461106 -0.474546 14 6 0 -0.806530 -2.523780 -0.929599 15 6 0 0.476512 -1.386725 0.873056 16 6 0 -3.968857 -0.899531 0.467982 17 6 0 -3.518357 -0.256821 -1.770155 18 6 0 2.650203 -0.972074 1.061022 19 6 0 -5.304778 -1.125901 0.179669 20 6 0 -4.850683 -0.470477 -2.111008 21 6 0 -3.113205 2.666963 1.370218 22 6 0 2.403006 -1.318249 2.367227 23 6 0 -5.723127 -0.901920 -1.123812 24 6 0 3.945434 -0.566072 0.496045 25 6 0 -2.654836 3.758615 -0.352652 26 6 0 5.122855 -0.581310 1.259889 27 6 0 4.015288 -0.150047 -0.842131 28 6 0 6.332353 -0.190503 0.709789 29 6 0 5.219898 0.242491 -1.403852 30 6 0 6.388316 0.225296 -0.629176 31 6 0 7.633861 0.628871 -1.201097 32 1 0 -1.530546 -2.010855 1.029108 33 1 0 -0.372745 1.027411 1.169489 34 1 0 -1.852040 0.410591 1.942015 35 1 0 -0.151255 -2.114490 -1.699825 36 1 0 -1.797570 -2.688168 -1.360229 37 1 0 -0.407140 -3.489011 -0.607493 38 1 0 -1.065079 1.231384 -1.326246 39 1 0 -2.813445 0.072235 -2.525214 40 1 0 -5.990431 -1.464553 0.947140 41 1 0 -5.210743 -0.308503 -3.120708 42 1 0 -3.527623 2.296606 2.297569 43 1 0 3.086168 -1.357592 3.203590 44 1 0 -2.668008 4.520408 -1.120146 45 1 0 5.101865 -0.906047 2.294866 46 1 0 3.106794 -0.138492 -1.433588 47 1 0 7.236295 -0.207120 1.309207 48 1 0 5.262385 0.563668 -2.439231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615409 4.273547 6.297133 0.000000 5 N 5.081781 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334418 8.720326 3.128541 4.804525 7 N 5.937207 4.752366 6.550037 2.773703 1.351344 8 N 7.162669 4.994533 6.399303 4.786185 2.189932 9 N 9.353058 12.853039 15.797769 9.552643 11.083499 10 C 3.864951 2.899109 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368668 2.392687 3.840940 12 C 3.678138 2.968164 6.386764 2.407511 1.449651 13 C 5.019029 2.372400 4.138896 2.419934 2.919055 14 C 3.914315 4.089028 6.382714 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024677 4.305548 16 C 5.230221 1.352472 3.591727 3.738193 3.482490 17 C 6.260109 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258184 9.978302 4.400789 5.655299 19 C 6.536403 2.334154 2.345122 4.868412 4.522782 20 C 7.405041 4.111290 2.355485 4.135930 4.663335 21 C 5.965129 3.836209 6.109237 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143087 5.873803 23 C 7.497424 3.590629 1.340737 4.994265 5.001875 24 C 3.979492 7.637311 11.138138 5.197242 6.608130 25 C 7.079334 5.390449 6.623940 4.017909 2.090041 26 C 4.703975 8.722168 12.439998 6.560469 7.724670 27 C 4.975926 8.071033 11.084315 4.923559 6.700666 28 C 6.078850 9.998659 13.545584 7.484110 8.744352 29 C 6.293702 9.434024 12.306349 6.093235 7.850713 30 C 6.767358 10.324070 13.490231 7.287870 8.805422 31 C 8.192127 11.714615 14.750391 8.513088 10.042284 32 H 2.768076 2.334149 6.073397 3.304698 4.108408 33 H 3.279265 3.895067 7.443584 2.595742 2.072996 34 H 3.419304 2.311739 6.348560 3.355605 2.059645 35 H 4.382076 4.949546 6.938156 2.533825 5.195791 36 H 4.783432 3.898566 5.446907 3.106339 5.176053 37 H 3.817923 4.593902 7.066408 3.849429 5.940391 38 H 5.212340 4.606790 6.392898 0.977305 2.437525 39 H 6.470061 4.494158 4.498025 2.324151 3.854694 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755504 5.457064 42 H 5.872062 3.465963 6.136067 4.881243 2.131899 43 H 2.446991 6.818259 11.112131 6.188161 6.699280 44 H 8.012800 6.391738 7.120604 4.611687 3.131301 45 H 4.435235 8.691450 12.674408 7.053128 7.960887 46 H 4.906615 7.457445 10.165154 4.003497 6.059203 47 H 6.777927 10.852837 14.536731 8.520253 9.643289 48 H 7.117242 9.915308 12.429092 6.252189 8.164903 6 7 8 9 10 6 N 0.000000 7 N 5.082968 0.000000 8 N 6.954730 2.254490 0.000000 9 N 7.612481 10.687181 12.670821 0.000000 10 C 3.232166 2.974923 4.500669 10.387154 0.000000 11 C 2.496566 4.452530 5.943762 10.051603 1.562155 12 C 3.580216 2.428534 3.609047 10.431932 1.547241 13 C 4.673627 3.425574 4.414790 11.831366 1.535104 14 C 3.026748 5.382882 7.028795 10.102151 2.553499 15 C 1.298708 4.886914 6.494040 8.872419 2.558435 16 C 5.522929 4.316390 4.697886 12.930294 2.577881 17 C 5.502527 3.707320 4.733089 12.227376 2.548493 18 C 1.377410 5.985777 7.750059 6.865667 4.442675 19 C 6.853697 5.239608 5.250775 14.227867 3.868017 20 C 6.837828 4.736626 5.279770 13.581413 3.844575 21 C 6.050849 2.198907 1.324127 12.266669 3.605854 22 C 2.315013 6.473073 7.942385 7.775019 4.817374 23 C 7.398134 5.389908 5.500545 14.501204 4.333159 24 C 2.454108 6.699927 8.594375 5.395639 5.552538 25 C 6.391850 1.323749 1.353444 11.718699 4.127126 26 C 3.744471 7.867259 9.648229 4.833093 6.837171 27 C 2.830265 6.519923 8.595132 4.834194 5.618888 28 C 4.879039 8.727466 10.574335 3.510996 7.937365 29 C 4.215605 7.529977 9.619105 3.511841 6.910990 30 C 5.072752 8.581165 10.565653 2.592061 7.974739 31 C 6.467489 9.712952 11.701883 1.163303 9.292465 32 H 3.329333 4.967626 6.101911 10.939959 2.143632 33 H 2.958985 2.733403 4.160834 9.456363 2.160460 34 H 4.064211 3.303346 3.920078 11.116334 2.194224 35 H 2.798594 5.290653 7.175678 9.320304 2.832340 36 H 4.064587 5.509796 6.985938 11.067882 2.767950 37 H 3.259614 6.386870 7.987789 10.143551 3.502252 38 H 3.787299 1.919165 4.053385 9.722999 1.934201 39 H 5.276737 3.551239 4.963423 11.527746 2.709451 40 H 7.584704 6.076562 5.807848 15.066003 4.730802 41 H 7.580108 5.311263 5.864859 13.992361 4.714054 42 H 6.404353 3.228132 2.152663 12.874553 4.015820 43 H 3.358992 7.333582 8.684881 7.746741 5.836998 44 H 7.093853 2.103204 2.150176 11.876287 4.960919 45 H 4.108609 8.268958 9.891184 5.633876 7.126058 46 H 2.449204 5.791996 7.950223 5.653489 4.842470 47 H 5.845613 9.669687 11.438363 3.493411 8.914281 48 H 4.844469 7.677668 9.827895 3.495099 7.240454 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530257 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875485 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819913 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451834 5.913230 4.280113 2.220856 19 C 4.439256 4.407498 2.451855 4.839295 5.828561 20 C 4.747304 4.805849 2.442662 4.686892 6.174395 21 C 4.909167 2.534299 3.632319 6.128110 5.437428 22 C 3.914456 4.586227 6.197327 4.756416 2.438979 23 C 5.073499 5.090021 2.798169 5.180838 6.531312 24 C 4.941632 5.573344 7.050607 5.333502 3.584554 25 C 5.644210 3.478539 4.238768 6.574009 6.146725 26 C 6.172379 6.703801 8.343272 6.612462 4.731473 27 C 5.222223 5.833985 7.068967 5.375145 4.122399 28 C 7.364119 7.833531 9.448043 7.687355 5.979004 29 C 6.584774 7.100584 8.339023 6.647933 5.508028 30 C 7.546806 8.012286 9.451800 7.708014 6.309100 31 C 8.921245 9.334554 10.751220 9.014051 7.719611 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576268 34 H 2.767349 1.089858 2.829199 4.236720 3.129723 35 H 2.166750 4.187724 3.544573 1.090940 2.746534 36 H 2.172270 4.240209 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763579 3.871652 2.130677 3.648697 4.949810 40 H 5.148918 5.092491 3.427728 5.613996 6.467835 41 H 5.631539 5.712858 3.427753 5.394952 7.032608 42 H 5.102083 2.874217 3.940819 6.407425 5.623990 43 H 4.948575 5.465056 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982483 45 H 6.359815 6.873580 8.608889 6.922671 4.862766 46 H 4.569130 5.243119 6.226815 4.610608 3.714442 47 H 8.303684 8.731700 10.430350 8.664075 6.875781 48 H 7.047574 7.537375 8.590357 6.974457 6.138392 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824828 0.000000 19 C 1.385299 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777043 4.309827 6.823127 4.539407 4.998129 22 C 6.662064 7.301171 1.373723 8.014508 8.566756 23 C 2.368814 2.386404 8.653964 1.387172 1.386311 24 C 7.921362 7.806373 1.470258 9.272536 9.174831 25 C 4.909014 4.344964 7.247161 5.582477 5.079249 26 C 9.131682 9.162806 2.511225 10.497570 10.528375 27 C 8.125558 7.591339 2.482171 9.426557 8.962040 28 C 10.328414 10.158298 3.780535 11.686694 11.536706 29 C 9.446756 8.760171 3.762194 10.730743 10.120523 30 C 10.475687 9.983809 4.273634 11.798661 11.357597 31 C 11.821375 11.201796 5.702372 13.129894 12.565840 32 H 2.737748 3.855372 4.307987 3.968566 4.822489 33 H 4.139715 4.492842 3.626006 5.471877 5.749543 34 H 2.893113 4.123379 4.791462 4.169900 5.118118 35 H 4.555172 3.846199 4.095798 5.573921 4.995645 36 H 3.355006 3.006757 5.346973 4.136722 3.847508 37 H 4.532977 4.634490 4.297239 5.494612 5.578277 38 H 4.023926 2.903512 4.935342 5.079333 4.224095 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411668 41 H 3.843214 2.165833 8.928699 3.401393 1.084146 42 H 3.709092 4.802755 7.097807 4.399697 5.370548 43 H 7.580682 8.340838 2.220199 8.922205 9.592993 44 H 5.795696 4.895664 7.950360 6.365758 5.536678 45 H 9.252867 9.552702 2.745428 10.621705 10.892872 46 H 7.366138 6.634749 2.669535 8.621607 7.993156 47 H 11.257998 11.186933 4.656070 12.625313 12.564324 48 H 9.788190 8.844336 4.629661 11.017177 10.171102 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076299 8.854080 0.000000 24 C 7.812878 2.538932 9.809067 0.000000 25 C 2.090476 7.665120 5.632910 7.936421 0.000000 26 C 8.854159 3.027682 11.109462 1.403571 9.051394 27 C 7.977809 3.776788 9.771457 1.403093 7.746469 28 C 9.890392 4.411200 12.214861 2.425722 9.873900 29 C 9.111209 4.959015 11.006266 2.426446 8.687899 30 C 10.011903 5.219546 12.173838 2.803579 9.712848 31 C 11.236766 6.624655 13.444643 4.232337 10.787607 32 H 4.950065 4.212256 4.841749 5.688401 6.038218 33 H 3.199772 3.826420 6.132547 4.651815 3.870960 34 H 2.647396 4.612495 5.109530 6.054371 4.137541 35 H 6.407854 4.868179 5.731306 4.899214 6.525040 36 H 6.153346 5.780610 4.319326 6.397745 6.581119 37 H 7.009289 4.632288 5.934589 5.357823 7.592441 38 H 3.677857 5.671859 5.127317 5.626440 3.140400 39 H 4.690082 7.285656 3.373301 7.430873 4.281890 40 H 5.052411 8.513979 2.162603 9.986599 6.332230 41 H 5.781132 9.439608 2.145292 9.847985 5.544027 42 H 1.081150 6.945818 5.172683 8.202865 3.150063 43 H 7.615150 1.080629 9.825361 2.948837 8.472400 44 H 3.136140 8.483329 6.223777 8.498350 1.081456 45 H 9.006039 2.731115 11.351997 2.165335 9.430527 46 H 7.377011 4.041453 8.868274 2.147004 7.039336 47 H 10.741332 5.070966 13.204126 3.408790 10.785328 48 H 9.438551 5.900821 11.160633 3.409767 8.788850 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789066 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809156 6.141694 8.077180 7.520995 8.393965 33 H 5.726935 4.968687 6.830299 6.206113 7.042054 34 H 7.078017 6.518536 8.298433 7.825305 8.634166 35 H 6.239133 4.685590 7.179495 5.873010 7.027580 36 H 7.693904 6.363945 8.753226 7.604967 8.719601 37 H 6.520942 5.546314 7.618147 6.798666 7.744338 38 H 6.947264 5.287045 7.803154 6.362772 7.553225 39 H 8.816971 7.036602 9.704633 8.113016 9.396318 40 H 11.152716 10.249089 12.390745 11.580701 12.592607 41 H 11.227079 9.504560 12.162635 10.585341 11.875640 42 H 9.175509 8.528736 10.292031 9.717975 10.544288 43 H 2.920390 4.323110 4.256625 5.323682 5.300925 44 H 9.611953 8.158240 10.322202 8.977757 10.035240 45 H 1.084930 3.404840 2.130393 3.874737 3.388940 46 H 3.393437 1.084120 3.873114 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.359680 3.254423 0.000000 34 H 9.995455 2.607711 1.779207 0.000000 35 H 8.269389 3.059453 4.260699 4.746756 0.000000 36 H 9.998998 2.497796 4.715413 4.528807 1.776171 37 H 9.053564 2.474964 4.853546 4.877972 1.774253 38 H 8.720679 4.034410 2.598004 3.460425 3.488482 39 H 10.545583 4.314892 4.529923 4.582021 3.542638 40 H 13.950580 4.493967 6.149611 4.651045 6.443975 41 H 13.021038 5.801967 6.602778 6.117936 5.556879 42 H 11.815276 4.914421 3.582831 2.547754 6.843740 43 H 6.635421 5.144820 4.667963 5.394807 5.924295 44 H 11.012680 6.969254 4.765678 5.189724 7.119827 45 H 4.581346 6.841902 5.914059 7.086243 6.709185 46 H 4.597525 5.574544 4.499170 6.023805 3.819729 47 H 2.675549 8.954854 7.709804 9.131256 8.201721 48 H 2.676028 8.049935 6.707652 8.356661 6.084961 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163703 4.706424 2.416182 0.000000 40 H 4.939764 6.139092 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772617 2.499322 4.300204 42 H 6.420323 7.186804 4.508976 5.358835 4.694188 43 H 6.815407 5.592003 6.667463 8.346797 9.353484 44 H 7.264906 8.338172 3.664633 4.667077 7.150659 45 H 8.008613 6.741256 7.464065 9.318924 11.187821 46 H 5.528021 4.925053 4.392334 6.023726 9.496621 47 H 9.741263 8.536196 8.827667 10.760023 13.291295 48 H 7.847397 7.205760 6.459208 8.091225 11.925060 41 42 43 44 45 41 H 0.000000 42 H 6.243173 0.000000 43 H 10.485040 7.610274 0.000000 44 H 5.812583 4.167134 9.292799 0.000000 45 H 11.663421 9.204622 2.256703 10.073711 0.000000 46 H 8.488621 7.991666 4.794794 7.426434 4.297770 47 H 13.212235 11.095379 4.704872 11.240395 2.452715 48 H 10.531452 10.134327 6.345753 8.960296 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739703 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9803401529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1633 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3255 563. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 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 0.000000525 -0.000003036 -0.000002053 2 9 0.000000313 -0.000002186 -0.000000657 3 9 -0.000000460 0.000001447 0.000000202 4 8 -0.000000184 0.000001492 0.000000635 5 7 0.000000093 -0.000001017 0.000003182 6 7 0.000000216 -0.000000185 -0.000001369 7 7 -0.000000182 0.000000170 0.000003899 8 7 0.000000086 -0.000001028 0.000005245 9 7 -0.000000406 0.000002204 -0.000000582 10 6 -0.000000247 0.000000108 0.000000238 11 6 0.000000037 -0.000000386 -0.000001625 12 6 0.000000180 -0.000001154 0.000001329 13 6 -0.000000350 0.000000381 0.000000073 14 6 -0.000000146 0.000001007 -0.000002806 15 6 0.000000286 -0.000001113 -0.000001613 16 6 0.000000394 -0.000000632 -0.000000140 17 6 -0.000000152 0.000001974 0.000000845 18 6 0.000000198 -0.000001239 -0.000001620 19 6 0.000000222 -0.000000413 0.000000080 20 6 -0.000000349 0.000002407 0.000000443 21 6 0.000000409 -0.000001822 0.000003677 22 6 0.000000577 -0.000002769 -0.000002060 23 6 -0.000000218 0.000001154 0.000000231 24 6 0.000000107 -0.000000509 -0.000001355 25 6 -0.000000373 0.000000600 0.000005280 26 6 0.000000282 -0.000001350 -0.000001711 27 6 -0.000000175 0.000001095 -0.000000960 28 6 0.000000073 -0.000000711 -0.000001379 29 6 -0.000000324 0.000001762 -0.000000667 30 6 -0.000000132 0.000000929 -0.000001039 31 6 -0.000000218 0.000001635 -0.000000743 32 1 0.000000337 -0.000001284 -0.000001960 33 1 0.000000251 -0.000001454 0.000001422 34 1 0.000000415 -0.000002385 0.000000941 35 1 -0.000000295 0.000002007 -0.000002376 36 1 -0.000000179 0.000001561 -0.000002707 37 1 -0.000000028 0.000000675 -0.000003972 38 1 -0.000000327 0.000001516 0.000001772 39 1 -0.000000554 0.000002913 0.000000793 40 1 0.000000207 -0.000001348 -0.000000362 41 1 -0.000000694 0.000003554 0.000000797 42 1 0.000000413 -0.000002838 0.000003580 43 1 0.000000710 -0.000003773 -0.000002204 44 1 -0.000000358 0.000001235 0.000006071 45 1 0.000000526 -0.000002610 -0.000002042 46 1 -0.000000280 0.000001759 -0.000000710 47 1 0.000000302 -0.000001371 -0.000001662 48 1 -0.000000524 0.000003030 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001650 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 0.000000054 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 64 DE= 1.59D-11 DEPred=-6.10D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00043 0.00191 0.00249 0.00348 0.00510 Eigenvalues --- 0.00582 0.00978 0.01301 0.01436 0.01490 Eigenvalues --- 0.01799 0.01892 0.01956 0.02052 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02160 0.02173 Eigenvalues --- 0.02178 0.02189 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02464 Eigenvalues --- 0.02506 0.02630 0.02910 0.03874 0.04818 Eigenvalues --- 0.04842 0.04936 0.05497 0.05599 0.05685 Eigenvalues --- 0.05828 0.05907 0.06259 0.06733 0.06912 Eigenvalues --- 0.07445 0.08106 0.08655 0.09346 0.12392 Eigenvalues --- 0.14639 0.14997 0.15675 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16021 Eigenvalues --- 0.16031 0.16092 0.16118 0.16837 0.17221 Eigenvalues --- 0.18029 0.18742 0.20116 0.21909 0.22007 Eigenvalues --- 0.22691 0.22724 0.23355 0.23750 0.24126 Eigenvalues --- 0.24158 0.24582 0.24795 0.24960 0.25016 Eigenvalues --- 0.25092 0.25552 0.25875 0.26616 0.26757 Eigenvalues --- 0.27315 0.28418 0.29208 0.29668 0.30979 Eigenvalues --- 0.32267 0.32880 0.33501 0.34443 0.34513 Eigenvalues --- 0.34525 0.34550 0.34808 0.34987 0.35366 Eigenvalues --- 0.35396 0.35418 0.35434 0.35489 0.35553 Eigenvalues --- 0.35573 0.35632 0.35703 0.35970 0.36054 Eigenvalues --- 0.36348 0.41230 0.41824 0.42328 0.42374 Eigenvalues --- 0.42972 0.44286 0.45058 0.45459 0.46258 Eigenvalues --- 0.46591 0.46959 0.47384 0.47503 0.47664 Eigenvalues --- 0.48031 0.48742 0.48990 0.50010 0.52020 Eigenvalues --- 0.53143 0.54458 0.55837 0.56602 0.60959 Eigenvalues --- 0.63999 0.67000 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.10788991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24466 0.75534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 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3.14011 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.835766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716897 2.570077 2 9 0 -3.569140 -1.124035 1.740380 3 9 0 -7.011480 -1.113599 -1.428630 4 8 0 -0.871651 0.275424 -1.264327 5 7 0 -2.122055 2.042587 0.714914 6 7 0 1.547883 -1.021105 0.236553 7 7 0 -1.813691 2.737677 -0.402177 8 7 0 -3.474223 3.765187 0.724582 9 7 0 8.648119 0.957634 -1.666365 10 6 0 -1.559275 -0.214794 -0.140723 11 6 0 -0.888227 -1.566565 0.262681 12 6 0 -1.431720 0.804092 1.016670 13 6 0 -3.037259 -0.461103 -0.474548 14 6 0 -0.806528 -2.523773 -0.929612 15 6 0 0.476512 -1.386726 0.873050 16 6 0 -3.968857 -0.899533 0.467978 17 6 0 -3.518357 -0.256811 -1.770155 18 6 0 2.650204 -0.972073 1.061019 19 6 0 -5.304777 -1.125903 0.179664 20 6 0 -4.850683 -0.470466 -2.111010 21 6 0 -3.113208 2.666956 1.370236 22 6 0 2.403005 -1.318253 2.367223 23 6 0 -5.723127 -0.901915 -1.123816 24 6 0 3.945435 -0.566072 0.496043 25 6 0 -2.654843 3.758618 -0.352630 26 6 0 5.122846 -0.581256 1.259904 27 6 0 4.015300 -0.150104 -0.842149 28 6 0 6.332345 -0.190453 0.709804 29 6 0 5.219912 0.242430 -1.403872 30 6 0 6.388319 0.225288 -0.629179 31 6 0 7.633866 0.628858 -1.201101 32 1 0 -1.530545 -2.010858 1.029098 33 1 0 -0.372747 1.027408 1.169496 34 1 0 -1.852041 0.410582 1.942019 35 1 0 -0.151253 -2.114478 -1.699834 36 1 0 -1.797568 -2.688157 -1.360244 37 1 0 -0.407139 -3.489005 -0.607510 38 1 0 -1.065082 1.231393 -1.326239 39 1 0 -2.813445 0.072250 -2.525213 40 1 0 -5.990431 -1.464560 0.947132 41 1 0 -5.210743 -0.308486 -3.120709 42 1 0 -3.527625 2.296594 2.297585 43 1 0 3.086167 -1.357604 3.203585 44 1 0 -2.668016 4.520415 -1.120119 45 1 0 5.101847 -0.905942 2.294897 46 1 0 3.106814 -0.138589 -1.433620 47 1 0 7.236278 -0.207027 1.309235 48 1 0 5.262407 0.563562 -2.439264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615407 4.273547 6.297133 0.000000 5 N 5.081777 3.629481 6.201836 2.933218 0.000000 6 N 2.562413 5.334419 8.720326 3.128542 4.804527 7 N 5.937205 4.752365 6.550034 2.773703 1.351344 8 N 7.162664 4.994532 6.399302 4.786186 2.189932 9 N 9.353059 12.853042 15.797771 9.552647 11.083513 10 C 3.864949 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678134 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138895 2.419934 2.919055 14 C 3.914316 4.089028 6.382714 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260108 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258184 9.978302 4.400789 5.655300 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965125 3.836209 6.109237 4.205344 1.342262 22 C 1.712383 6.008093 10.152976 5.143086 5.873801 23 C 7.497422 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637312 11.138139 5.197243 6.608134 25 C 7.079330 5.390448 6.623938 4.017910 2.090042 26 C 4.703976 8.722161 12.439995 6.560460 7.724646 27 C 4.975926 8.071043 11.084321 4.923576 6.700706 28 C 6.078850 9.998654 13.545582 7.484103 8.744334 29 C 6.293703 9.434033 12.306355 6.093250 7.850751 30 C 6.767359 10.324073 13.490232 7.287873 8.805432 31 C 8.192128 11.714619 14.750393 8.513092 10.042297 32 H 2.768075 2.334149 6.073398 3.304698 4.108408 33 H 3.279261 3.895067 7.443584 2.595742 2.072996 34 H 3.419300 2.311739 6.348560 3.355605 2.059645 35 H 4.382077 4.949546 6.938157 2.533826 5.195792 36 H 4.783433 3.898566 5.446907 3.106338 5.176052 37 H 3.817926 4.593901 7.066407 3.849429 5.940391 38 H 5.212339 4.606789 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854694 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872057 3.465964 6.136069 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188161 6.699280 44 H 8.012797 6.391736 7.120601 4.611688 3.131301 45 H 4.435237 8.691437 12.674403 7.053112 7.960837 46 H 4.906616 7.457463 10.165164 4.003530 6.059274 47 H 6.777928 10.852828 14.536726 8.520241 9.643255 48 H 7.117243 9.915323 12.429101 6.252213 8.164963 6 7 8 9 10 6 N 0.000000 7 N 5.082971 0.000000 8 N 6.954733 2.254490 0.000000 9 N 7.612480 10.687198 12.670839 0.000000 10 C 3.232168 2.974923 4.500669 10.387159 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580218 2.428534 3.609047 10.431942 1.547241 13 C 4.673628 3.425573 4.414791 11.831370 1.535104 14 C 3.026748 5.382882 7.028796 10.102146 2.553499 15 C 1.298708 4.886914 6.494040 8.872419 2.558435 16 C 5.522930 4.316388 4.697886 12.930297 2.577881 17 C 5.502528 3.707318 4.733089 12.227379 2.548493 18 C 1.377410 5.985779 7.750060 6.865667 4.442676 19 C 6.853698 5.239606 5.250774 14.227870 3.868017 20 C 6.837829 4.736624 5.279770 13.581415 3.844575 21 C 6.050851 2.198907 1.324127 12.266684 3.605854 22 C 2.315013 6.473073 7.942383 7.775020 4.817373 23 C 7.398135 5.389905 5.500544 14.501207 4.333159 24 C 2.454108 6.699932 8.594379 5.395640 5.552540 25 C 6.391854 1.323749 1.353444 11.718719 4.127126 26 C 3.744473 7.867234 9.648198 4.833093 6.837163 27 C 2.830263 6.519969 8.595179 4.834194 5.618903 28 C 4.879040 8.727448 10.574312 3.510996 7.937359 29 C 4.215603 7.530021 9.619153 3.511841 6.911004 30 C 5.072752 8.581178 10.565666 2.592061 7.974743 31 C 6.467489 9.712967 11.701899 1.163303 9.292469 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958987 2.733404 4.160834 9.456374 2.160460 34 H 4.064213 3.303346 3.920077 11.116342 2.194224 35 H 2.798593 5.290654 7.175680 9.320297 2.832341 36 H 4.064587 5.509794 6.985937 11.067876 2.767949 37 H 3.259614 6.386871 7.987789 10.143544 3.502252 38 H 3.787302 1.919166 4.053386 9.723009 1.934200 39 H 5.276737 3.551238 4.963424 11.527748 2.709451 40 H 7.584705 6.076560 5.807847 15.066006 4.730802 41 H 7.580109 5.311260 5.864859 13.992363 4.714054 42 H 6.404355 3.228132 2.152663 12.874566 4.015821 43 H 3.358992 7.333584 8.684881 7.746745 5.836998 44 H 7.093857 2.103204 2.150176 11.876309 4.960919 45 H 4.108614 8.268908 9.891123 5.633876 7.126043 46 H 2.449199 5.792077 7.950305 5.653489 4.842497 47 H 5.845615 9.669651 11.438319 3.493412 8.914269 48 H 4.844466 7.677738 9.827971 3.495099 7.240474 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819913 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451834 5.913230 4.280114 2.220856 19 C 4.439256 4.407497 2.451855 4.839295 5.828561 20 C 4.747304 4.805849 2.442662 4.686892 6.174395 21 C 4.909167 2.534299 3.632320 6.128110 5.437428 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180838 6.531313 24 C 4.941633 5.573347 7.050609 5.333501 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703782 8.343266 6.612475 4.731475 27 C 5.222221 5.834014 7.068978 5.375126 4.122398 28 C 7.364120 7.833517 9.448038 7.687365 5.979005 29 C 6.584772 7.100612 8.339033 6.647915 5.508027 30 C 7.546806 8.012294 9.451803 7.708010 6.309100 31 C 8.921245 9.334562 10.751223 9.014046 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129723 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734850 3.784896 3.750724 39 H 3.763579 3.871652 2.130677 3.648697 4.949810 40 H 5.148918 5.092491 3.427728 5.613996 6.467836 41 H 5.631539 5.712858 3.427753 5.394952 7.032609 42 H 5.102083 2.874217 3.940821 6.407425 5.623989 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982484 45 H 6.359821 6.873542 8.608877 6.922697 4.862770 46 H 4.569125 5.243173 6.226835 4.610572 3.714439 47 H 8.303686 8.731675 10.430341 8.664092 6.875782 48 H 7.047570 7.537418 8.590373 6.974429 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824829 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777043 4.309828 6.823127 4.539407 4.998130 22 C 6.662063 7.301171 1.373723 8.014508 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806375 1.470258 9.272537 9.174832 25 C 4.909012 4.344963 7.247162 5.582475 5.079248 26 C 9.131676 9.162801 2.511226 10.497566 10.528372 27 C 8.125567 7.591348 2.482171 9.426565 8.962047 28 C 10.328410 10.158294 3.780536 11.686691 11.536703 29 C 9.446765 8.760180 3.762194 10.730750 10.120530 30 C 10.475690 9.983811 4.273635 11.798663 11.357599 31 C 11.821378 11.201799 5.702373 13.129897 12.565842 32 H 2.737748 3.855373 4.307987 3.968566 4.822489 33 H 4.139715 4.492842 3.626006 5.471877 5.749543 34 H 2.893114 4.123379 4.791461 4.169900 5.118118 35 H 4.555173 3.846201 4.095798 5.573922 4.995646 36 H 3.355006 3.006757 5.346974 4.136722 3.847508 37 H 4.532976 4.634490 4.297241 5.494611 5.578277 38 H 4.023925 2.903511 4.935343 5.079332 4.224093 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411668 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709094 4.802757 7.097806 4.399698 5.370550 43 H 7.580682 8.340838 2.220200 8.922205 9.592993 44 H 5.795695 4.895663 7.950362 6.365756 5.536676 45 H 9.252857 9.552693 2.745430 10.621697 10.892865 46 H 7.366155 6.634766 2.669534 8.621621 7.993169 47 H 11.257990 11.186926 4.656070 12.625306 12.564319 48 H 9.788204 8.844350 4.629661 11.017189 10.171113 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076299 8.854079 0.000000 24 C 7.812882 2.538933 9.809068 0.000000 25 C 2.090476 7.665119 5.632908 7.936426 0.000000 26 C 8.854131 3.027681 11.109459 1.403571 9.051365 27 C 7.977850 3.776789 9.771464 1.403093 7.746518 28 C 9.890370 4.411200 12.214858 2.425722 9.873878 29 C 9.111250 4.959017 11.006273 2.426447 8.687948 30 C 10.011914 5.219547 12.173840 2.803580 9.712862 31 C 11.236779 6.624657 13.444645 4.232337 10.787624 32 H 4.950065 4.212256 4.841750 5.688401 6.038218 33 H 3.199772 3.826418 6.132547 4.651818 3.870961 34 H 2.647395 4.612493 5.109530 6.054372 4.137541 35 H 6.407856 4.868179 5.731307 4.899213 6.525042 36 H 6.153346 5.780611 4.319325 6.397744 6.581118 37 H 7.009290 4.632290 5.934588 5.357823 7.592442 38 H 3.677858 5.671859 5.127315 5.626444 3.140401 39 H 4.690083 7.285656 3.373301 7.430874 4.281890 40 H 5.052411 8.513979 2.162603 9.986600 6.332228 41 H 5.781133 9.439607 2.145291 9.847986 5.544025 42 H 1.081150 6.945815 5.172685 8.202867 3.150063 43 H 7.615149 1.080629 9.825361 2.948838 8.472401 44 H 3.136140 8.483328 6.223774 8.498356 1.081456 45 H 9.005983 2.731113 11.351991 2.165336 9.430470 46 H 7.377084 4.041455 8.868286 2.147004 7.039422 47 H 10.741292 5.070965 13.204120 3.408790 10.785287 48 H 9.438616 5.900823 11.160644 3.409767 8.788929 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141691 8.077182 7.520992 8.393965 33 H 5.726911 4.968723 6.830283 6.206145 7.042063 34 H 7.077999 6.518562 8.298420 7.825329 8.634172 35 H 6.239146 4.685569 7.179504 5.872991 7.027575 36 H 7.693916 6.363928 8.753235 7.604950 8.719597 37 H 6.520965 5.546286 7.618164 6.798640 7.744333 38 H 6.947250 5.287074 7.803143 6.362799 7.553233 39 H 8.816966 7.036612 9.704629 8.113026 9.396320 40 H 11.152712 10.249096 12.390742 11.580709 12.592609 41 H 11.227076 9.504567 12.162633 10.585348 11.875642 42 H 9.175481 8.528773 10.292010 9.718012 10.544297 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611924 8.158292 10.322180 8.977810 10.035255 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359690 3.254423 0.000000 34 H 9.995462 2.607711 1.779207 0.000000 35 H 8.269383 3.059453 4.260699 4.746756 0.000000 36 H 9.998993 2.497797 4.715413 4.528806 1.776171 37 H 9.053558 2.474963 4.853546 4.877972 1.774253 38 H 8.720688 4.034410 2.598005 3.460426 3.488483 39 H 10.545586 4.314893 4.529923 4.582021 3.542639 40 H 13.950583 4.493968 6.149611 4.651045 6.443976 41 H 13.021040 5.801968 6.602777 6.117936 5.556881 42 H 11.815287 4.914421 3.582831 2.547754 6.843742 43 H 6.635424 5.144819 4.667964 5.394806 5.924295 44 H 11.012699 6.969254 4.765679 5.189724 7.119829 45 H 4.581346 6.841909 5.914013 7.086206 6.709210 46 H 4.597525 5.574538 4.499234 6.023850 3.819687 47 H 2.675549 8.954857 7.709774 9.131232 8.201737 48 H 2.676028 8.049929 6.707701 8.356698 6.084929 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163702 4.706424 2.416180 0.000000 40 H 4.939764 6.139091 6.057676 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420323 7.186805 4.508977 5.358837 4.694189 43 H 6.815407 5.592003 6.667464 8.346797 9.353483 44 H 7.264905 8.338173 3.664634 4.667077 7.150656 45 H 8.008638 6.741299 7.464037 9.318915 11.187813 46 H 5.527988 4.924999 4.392391 6.023744 9.496633 47 H 9.741279 8.536224 8.827647 10.760015 13.291288 48 H 7.847369 7.205718 6.459252 8.091240 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243175 0.000000 43 H 10.485040 7.610272 0.000000 44 H 5.812581 4.167134 9.292801 0.000000 45 H 11.663415 9.204566 2.256697 10.073652 0.000000 46 H 8.488633 7.991733 4.794798 7.426524 4.297770 47 H 13.212230 11.095340 4.704871 11.240352 2.452714 48 H 10.531462 10.134387 6.345757 8.960382 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801241883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3371 1646. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3497 3067. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003074 -0.000002058 2 9 0.000000388 -0.000002207 -0.000000506 3 9 -0.000000304 0.000001474 0.000000237 4 8 -0.000000270 0.000001489 0.000000635 5 7 0.000000163 -0.000000909 0.000002908 6 7 0.000000083 -0.000000280 -0.000001409 7 7 -0.000000230 0.000000382 0.000003882 8 7 -0.000000001 -0.000000904 0.000005291 9 7 -0.000000355 0.000002222 -0.000000584 10 6 -0.000000048 0.000000113 0.000000178 11 6 0.000000114 -0.000000381 -0.000001576 12 6 0.000000179 -0.000001254 0.000001355 13 6 -0.000000113 0.000000427 0.000000244 14 6 -0.000000138 0.000001068 -0.000002726 15 6 0.000000219 -0.000001029 -0.000001703 16 6 0.000000196 -0.000000680 -0.000000156 17 6 -0.000000365 0.000001990 0.000000546 18 6 0.000000313 -0.000001210 -0.000001582 19 6 0.000000046 -0.000000396 -0.000000133 20 6 -0.000000407 0.000002366 0.000000549 21 6 0.000000264 -0.000001835 0.000003929 22 6 0.000000523 -0.000002767 -0.000002031 23 6 -0.000000189 0.000001145 0.000000278 24 6 0.000000082 -0.000000511 -0.000001416 25 6 -0.000000129 0.000000278 0.000005138 26 6 0.000000275 -0.000001384 -0.000001693 27 6 -0.000000155 0.000001100 -0.000000887 28 6 0.000000162 -0.000000687 -0.000001504 29 6 -0.000000291 0.000001808 -0.000000684 30 6 -0.000000126 0.000000905 -0.000000964 31 6 -0.000000332 0.000001611 -0.000000730 32 1 0.000000283 -0.000001305 -0.000001973 33 1 0.000000216 -0.000001438 0.000001415 34 1 0.000000399 -0.000002397 0.000000992 35 1 -0.000000291 0.000002000 -0.000002396 36 1 -0.000000209 0.000001544 -0.000002728 37 1 -0.000000020 0.000000679 -0.000003981 38 1 -0.000000305 0.000001512 0.000001790 39 1 -0.000000537 0.000002912 0.000000789 40 1 0.000000252 -0.000001332 -0.000000366 41 1 -0.000000648 0.000003552 0.000000838 42 1 0.000000398 -0.000002878 0.000003630 43 1 0.000000715 -0.000003766 -0.000002171 44 1 -0.000000377 0.000001241 0.000006085 45 1 0.000000515 -0.000002630 -0.000002043 46 1 -0.000000293 0.000001783 -0.000000717 47 1 0.000000277 -0.000001391 -0.000001669 48 1 -0.000000531 0.000003042 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001649 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 0.000000018 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 65 DE= 7.28D-12 DEPred=-1.84D-11 R=-3.96D-01 Trust test=-3.96D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00240 0.00265 0.00343 0.00508 Eigenvalues --- 0.00589 0.00977 0.01301 0.01443 0.01489 Eigenvalues --- 0.01800 0.01898 0.01962 0.02053 0.02065 Eigenvalues --- 0.02124 0.02132 0.02158 0.02163 0.02173 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02461 Eigenvalues --- 0.02506 0.02636 0.02910 0.03878 0.04801 Eigenvalues --- 0.04848 0.04923 0.05497 0.05596 0.05686 Eigenvalues --- 0.05817 0.05904 0.06254 0.06734 0.06904 Eigenvalues --- 0.07448 0.08116 0.08652 0.09346 0.12398 Eigenvalues --- 0.14584 0.14893 0.15708 0.15975 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16022 Eigenvalues --- 0.16030 0.16095 0.16118 0.16903 0.17294 Eigenvalues --- 0.18033 0.18752 0.20137 0.21861 0.22005 Eigenvalues --- 0.22632 0.22723 0.23388 0.23736 0.24140 Eigenvalues --- 0.24196 0.24591 0.24810 0.24958 0.25018 Eigenvalues --- 0.25090 0.25561 0.25877 0.26566 0.26756 Eigenvalues --- 0.27318 0.28384 0.29288 0.29764 0.30901 Eigenvalues --- 0.32213 0.32846 0.33636 0.34443 0.34512 Eigenvalues --- 0.34528 0.34550 0.34814 0.35013 0.35368 Eigenvalues --- 0.35397 0.35419 0.35432 0.35495 0.35552 Eigenvalues --- 0.35567 0.35626 0.35718 0.35977 0.36052 Eigenvalues --- 0.36357 0.41289 0.41854 0.42271 0.42394 Eigenvalues --- 0.42952 0.44115 0.44877 0.45472 0.46253 Eigenvalues --- 0.46623 0.47143 0.47372 0.47514 0.47787 Eigenvalues --- 0.48034 0.48740 0.49176 0.49994 0.51984 Eigenvalues --- 0.53073 0.54505 0.55807 0.56633 0.61036 Eigenvalues --- 0.64082 0.67001 1.26237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.94988574D-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: 0.67300 0.32700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 -0.00000 0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 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1.02009 D60 -3.11786 0.00000 -0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 0.00000 -0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 -0.00000 -0.00000 -0.00000 -1.02602 D63 1.93369 0.00000 0.00000 -0.00001 -0.00001 1.93368 D64 -1.23941 -0.00000 0.00000 -0.00001 -0.00001 -1.23942 D65 -2.16755 0.00000 0.00000 -0.00001 -0.00001 -2.16756 D66 0.94254 -0.00000 0.00000 -0.00001 -0.00001 0.94253 D67 -0.10429 0.00000 0.00000 -0.00001 -0.00001 -0.10430 D68 3.00580 -0.00000 0.00000 -0.00001 -0.00001 3.00579 D69 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 -0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 -0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 -0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 -0.00000 0.00000 -3.13770 D87 3.13963 0.00000 -0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06624 0.00000 0.00002 0.00000 0.00002 -3.06623 D90 0.07590 0.00000 0.00002 0.00000 0.00002 0.07591 D91 0.07839 0.00000 0.00002 -0.00000 0.00002 0.07840 D92 -3.06266 0.00000 0.00002 -0.00000 0.00002 -3.06264 D93 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00234 0.00000 -0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 -0.00000 0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 0.00000 -0.00000 0.00000 -3.13770 D102 0.00961 -0.00000 0.00000 -0.00000 0.00000 0.00961 D103 0.00335 -0.00000 0.00000 -0.00000 0.00000 0.00335 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13841 0.00000 -0.00000 0.00000 -0.00000 3.13841 D106 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 -0.00000 0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 -0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13420 -0.00000 -0.00000 -0.00000 -0.00000 3.13420 D112 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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 0.000013 0.000004 NO Predicted change in Energy=-2.790975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716874 2.570084 2 9 0 -3.569144 -1.124040 1.740377 3 9 0 -7.011474 -1.113610 -1.428644 4 8 0 -0.871650 0.275432 -1.264319 5 7 0 -2.122065 2.042589 0.714919 6 7 0 1.547886 -1.021101 0.236555 7 7 0 -1.813698 2.737682 -0.402169 8 7 0 -3.474242 3.765183 0.724580 9 7 0 8.648126 0.957609 -1.666377 10 6 0 -1.559276 -0.214789 -0.140719 11 6 0 -0.888225 -1.566559 0.262687 12 6 0 -1.431728 0.804096 1.016676 13 6 0 -3.037258 -0.461102 -0.474548 14 6 0 -0.806524 -2.523767 -0.929606 15 6 0 0.476514 -1.386715 0.873055 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518353 -0.256809 -1.770156 18 6 0 2.650206 -0.972065 1.061021 19 6 0 -5.304776 -1.125911 0.179656 20 6 0 -4.850677 -0.470468 -2.111015 21 6 0 -3.113226 2.666952 1.370235 22 6 0 2.403007 -1.318234 2.367228 23 6 0 -5.723122 -0.901922 -1.123825 24 6 0 3.945438 -0.566071 0.496042 25 6 0 -2.654856 3.758619 -0.352625 26 6 0 5.122853 -0.581270 1.259898 27 6 0 4.015301 -0.150095 -0.842148 28 6 0 6.332353 -0.190474 0.709795 29 6 0 5.219914 0.242433 -1.403873 30 6 0 6.388325 0.225275 -0.629186 31 6 0 7.633872 0.628839 -1.201110 32 1 0 -1.530541 -2.010853 1.029104 33 1 0 -0.372756 1.027415 1.169506 34 1 0 -1.852051 0.410584 1.942023 35 1 0 -0.151251 -2.114470 -1.699829 36 1 0 -1.797564 -2.688155 -1.360236 37 1 0 -0.407131 -3.488997 -0.607504 38 1 0 -1.065082 1.231401 -1.326231 39 1 0 -2.813440 0.072256 -2.525211 40 1 0 -5.990430 -1.464572 0.947122 41 1 0 -5.210734 -0.308487 -3.120715 42 1 0 -3.527647 2.296586 2.297581 43 1 0 3.086169 -1.357578 3.203590 44 1 0 -2.668028 4.520417 -1.120114 45 1 0 5.101856 -0.905965 2.294888 46 1 0 3.106813 -0.138569 -1.433615 47 1 0 7.236289 -0.207060 1.309222 48 1 0 5.262407 0.563571 -2.439263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081770 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334423 8.720326 3.128542 4.804536 7 N 5.937195 4.752367 6.550036 2.773704 1.351343 8 N 7.162658 4.994532 6.399297 4.786185 2.189932 9 N 9.353058 12.853051 15.797770 9.552651 11.083536 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678128 2.968165 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230221 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400787 5.655308 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965119 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008098 10.152978 5.143081 5.873801 23 C 7.497425 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637319 11.138139 5.197243 6.608148 25 C 7.079322 5.390449 6.623938 4.017909 2.090042 26 C 4.703975 8.722171 12.439997 6.560463 7.724667 27 C 4.975926 8.071048 11.084318 4.923575 6.700715 28 C 6.078850 9.998664 13.545583 7.484106 8.744357 29 C 6.293703 9.434039 12.306352 6.093251 7.850764 30 C 6.767359 10.324081 13.490232 7.287876 8.805452 31 C 8.192128 11.714627 14.750392 8.513095 10.042319 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949542 6.938150 2.533827 5.195793 36 H 4.783436 3.898558 5.446901 3.106343 5.176052 37 H 3.817933 4.593897 7.066405 3.849431 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937727 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457062 42 H 5.872054 3.465961 6.136060 4.881241 2.131899 43 H 2.446991 6.818264 11.112133 6.188155 6.699278 44 H 8.012788 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691448 12.674406 7.053114 7.960861 46 H 4.906616 7.457464 10.165159 4.003526 6.059275 47 H 6.777927 10.852839 14.536729 8.520245 9.643283 48 H 7.117243 9.915327 12.429097 6.252213 8.164973 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687219 12.670871 0.000000 10 C 3.232171 2.974924 4.500668 10.387165 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580227 2.428534 3.609047 10.431960 1.547241 13 C 4.673629 3.425574 4.414787 11.831374 1.535104 14 C 3.026744 5.382884 7.028793 10.102139 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930302 2.577881 17 C 5.502527 3.707320 4.733083 12.227379 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227873 3.868017 20 C 6.837828 4.736625 5.279764 13.581413 3.844575 21 C 6.050862 2.198907 1.324127 12.266714 3.605852 22 C 2.315013 6.473069 7.942385 7.775020 4.817372 23 C 7.398135 5.389908 5.500539 14.501207 4.333159 24 C 2.454107 6.699942 8.594396 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718745 4.127126 26 C 3.744472 7.867252 9.648226 4.833093 6.837169 27 C 2.830264 6.519975 8.595190 4.834193 5.618905 28 C 4.879039 8.727469 10.574344 3.510996 7.937365 29 C 4.215603 7.530032 9.619170 3.511841 6.911007 30 C 5.072752 8.581195 10.565692 2.592061 7.974748 31 C 6.467489 9.712987 11.701929 1.163303 9.292476 32 H 3.329333 4.967626 6.101909 10.939957 2.143632 33 H 2.959000 2.733402 4.160835 9.456395 2.160460 34 H 4.064223 3.303346 3.920077 11.116362 2.194224 35 H 2.798590 5.290656 7.175678 9.320291 2.832340 36 H 4.064584 5.509797 6.985934 11.067870 2.767950 37 H 3.259607 6.386872 7.987787 10.143530 3.502252 38 H 3.787304 1.919166 4.053385 9.723018 1.934201 39 H 5.276736 3.551238 4.963417 11.527746 2.709451 40 H 7.584707 6.076563 5.807845 15.066010 4.730802 41 H 7.580107 5.311261 5.864852 13.992359 4.714054 42 H 6.404367 3.228132 2.152663 12.874598 4.015818 43 H 3.358992 7.333577 8.684881 7.746744 5.836996 44 H 7.093863 2.103204 2.150176 11.876335 4.960919 45 H 4.108612 8.268928 9.891155 5.633876 7.126049 46 H 2.449201 5.792075 7.950306 5.653489 4.842497 47 H 5.845614 9.669676 11.438356 3.493412 8.914277 48 H 4.844467 7.677746 9.827984 3.495098 7.240477 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451842 5.913232 4.280112 2.220856 19 C 4.439255 4.407498 2.451855 4.839290 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586226 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573359 7.050611 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172380 6.703799 8.343270 6.612467 4.731474 27 C 5.222221 5.834023 7.068978 5.375125 4.122398 28 C 7.364120 7.833536 9.448043 7.687357 5.979004 29 C 6.584772 7.100624 8.339034 6.647912 5.508027 30 C 7.546806 8.012310 9.451806 7.708004 6.309100 31 C 8.921244 9.334580 10.751227 9.014040 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763580 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948575 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359819 6.873562 8.608882 6.922687 4.862768 46 H 4.569127 5.243176 6.226833 4.610575 3.714440 47 H 8.303685 8.731697 10.430347 8.664081 6.875782 48 H 7.047571 7.537427 8.590373 6.974428 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309822 6.823138 4.539403 4.998124 22 C 6.662066 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806374 1.470258 9.272539 9.174831 25 C 4.909013 4.344961 7.247168 5.582476 5.079246 26 C 9.131683 9.162802 2.511225 10.497571 10.528372 27 C 8.125569 7.591346 2.482171 9.426566 8.962044 28 C 10.328416 10.158295 3.780535 11.686696 11.536703 29 C 9.446768 8.760177 3.762194 10.730751 10.120527 30 C 10.475695 9.983811 4.273634 11.798667 11.357598 31 C 11.821383 11.201799 5.702373 13.129900 12.565841 32 H 2.737750 3.855376 4.307986 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169900 5.118118 35 H 4.555167 3.846196 4.095796 5.573915 4.995640 36 H 3.354999 3.006757 5.346972 4.136715 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709088 4.802749 7.097819 4.399691 5.370541 43 H 7.580685 8.340836 2.220199 8.922209 9.592993 44 H 5.795696 4.895661 7.950366 6.365757 5.536675 45 H 9.252864 9.552695 2.745429 10.621703 10.892867 46 H 7.366154 6.634762 2.669534 8.621619 7.993164 47 H 11.257998 11.186928 4.656070 12.625312 12.564320 48 H 9.788205 8.844347 4.629661 11.017189 10.171108 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076294 8.854081 0.000000 24 C 7.812899 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632908 7.936439 0.000000 26 C 8.854158 3.027681 11.109461 1.403571 9.051388 27 C 7.977862 3.776789 9.771462 1.403093 7.746526 28 C 9.890401 4.411200 12.214860 2.425722 9.873904 29 C 9.111267 4.959016 11.006271 2.426446 8.687961 30 C 10.011940 5.219547 12.173840 2.803580 9.712884 31 C 11.236807 6.624656 13.444646 4.232337 10.787649 32 H 4.950063 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826417 6.132547 4.651833 3.870960 34 H 2.647395 4.612497 5.109530 6.054386 4.137541 35 H 6.407854 4.868180 5.731300 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009288 4.632291 5.934586 5.357814 7.592442 38 H 3.677856 5.671853 5.127316 5.626446 3.140401 39 H 4.690077 7.285653 3.373301 7.430872 4.281886 40 H 5.052407 8.513983 2.162603 9.986604 6.332229 41 H 5.781126 9.439606 2.145292 9.847983 5.544023 42 H 1.081150 6.945822 5.172677 8.202887 3.150063 43 H 7.615151 1.080629 9.825363 2.948838 8.472396 44 H 3.136139 8.483324 6.223775 8.498367 1.081456 45 H 9.006014 2.731114 11.351994 2.165336 9.430496 46 H 7.377086 4.041455 8.868282 2.147004 7.039420 47 H 10.741328 5.070965 13.204124 3.408789 10.785318 48 H 9.438629 5.900823 11.160641 3.409767 8.788938 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141691 8.077180 7.520992 8.393964 33 H 5.726932 4.968735 6.830305 6.206160 7.042083 34 H 7.078019 6.518572 8.298441 7.825342 8.634190 35 H 6.239139 4.685568 7.179497 5.872989 7.027570 36 H 7.693909 6.363927 8.753227 7.604948 8.719592 37 H 6.520950 5.546282 7.618148 6.798633 7.744321 38 H 6.947257 5.287075 7.803152 6.362803 7.553240 39 H 8.816966 7.036607 9.704628 8.113022 9.396318 40 H 11.152718 10.249097 12.390748 11.580710 12.592613 41 H 11.227074 9.504561 12.162631 10.585342 11.875638 42 H 9.175511 8.528788 10.292042 9.718031 10.544325 43 H 2.920389 4.323112 4.256625 5.323685 5.300927 44 H 9.611945 8.158298 10.322205 8.977822 10.035276 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359711 3.254420 0.000000 34 H 9.995481 2.607709 1.779207 0.000000 35 H 8.269377 3.059453 4.260703 4.746757 0.000000 36 H 9.998987 2.497796 4.715414 4.528804 1.776171 37 H 9.053545 2.474964 4.853548 4.877972 1.774253 38 H 8.720696 4.034410 2.598004 3.460426 3.488484 39 H 10.545584 4.314896 4.529922 4.582021 3.542637 40 H 13.950587 4.493969 6.149611 4.651046 6.443968 41 H 13.021036 5.801971 6.602777 6.117936 5.556875 42 H 11.815318 4.914417 3.582833 2.547754 6.843739 43 H 6.635423 5.144820 4.667960 5.394809 5.924297 44 H 11.012723 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841906 5.914036 7.086228 6.709201 46 H 4.597525 5.574539 4.499239 6.023855 3.819691 47 H 2.675550 8.954855 7.709799 9.131256 8.201728 48 H 2.676028 8.049930 6.707714 8.356709 6.084929 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939755 6.139087 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358830 4.694183 43 H 6.815408 5.592006 6.667457 8.346794 9.353489 44 H 7.264907 8.338174 3.664634 4.667074 7.150659 45 H 8.008628 6.741281 7.464045 9.318915 11.187820 46 H 5.527991 4.925001 4.392386 6.023738 9.496632 47 H 9.741269 8.536206 8.827658 10.760015 13.291296 48 H 7.847370 7.205714 6.459254 8.091235 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812580 4.167134 9.292794 0.000000 45 H 11.663415 9.204601 2.256698 10.073676 0.000000 46 H 8.488626 7.991737 4.794797 7.426521 4.297770 47 H 13.212229 11.095378 4.704871 11.240382 2.452715 48 H 10.531455 10.134401 6.345756 8.960390 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799113424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000599 -0.000003075 -0.000002112 2 9 0.000000396 -0.000002202 -0.000000503 3 9 -0.000000284 0.000001476 0.000000256 4 8 -0.000000286 0.000001444 0.000000607 5 7 0.000000053 -0.000000934 0.000003041 6 7 0.000000109 -0.000000252 -0.000001463 7 7 -0.000000130 0.000000364 0.000003721 8 7 0.000000088 -0.000001021 0.000005339 9 7 -0.000000322 0.000002234 -0.000000598 10 6 -0.000000041 0.000000072 0.000000177 11 6 0.000000057 -0.000000329 -0.000001575 12 6 0.000000177 -0.000001266 0.000001383 13 6 -0.000000112 0.000000458 0.000000166 14 6 -0.000000113 0.000001063 -0.000002737 15 6 0.000000225 -0.000001091 -0.000001641 16 6 0.000000153 -0.000000694 -0.000000124 17 6 -0.000000318 0.000001979 0.000000603 18 6 0.000000207 -0.000001210 -0.000001612 19 6 0.000000105 -0.000000396 -0.000000078 20 6 -0.000000424 0.000002365 0.000000545 21 6 0.000000226 -0.000001767 0.000003972 22 6 0.000000552 -0.000002809 -0.000001961 23 6 -0.000000221 0.000001157 0.000000226 24 6 0.000000124 -0.000000502 -0.000001403 25 6 -0.000000235 0.000000384 0.000005163 26 6 0.000000329 -0.000001378 -0.000001654 27 6 -0.000000151 0.000001107 -0.000000965 28 6 0.000000183 -0.000000651 -0.000001552 29 6 -0.000000202 0.000001798 -0.000000662 30 6 -0.000000058 0.000000939 -0.000001008 31 6 -0.000000508 0.000001552 -0.000000647 32 1 0.000000278 -0.000001295 -0.000001979 33 1 0.000000216 -0.000001430 0.000001412 34 1 0.000000410 -0.000002399 0.000000982 35 1 -0.000000293 0.000002003 -0.000002388 36 1 -0.000000204 0.000001551 -0.000002722 37 1 -0.000000026 0.000000693 -0.000003971 38 1 -0.000000308 0.000001529 0.000001808 39 1 -0.000000539 0.000002904 0.000000776 40 1 0.000000232 -0.000001328 -0.000000386 41 1 -0.000000655 0.000003552 0.000000832 42 1 0.000000432 -0.000002866 0.000003578 43 1 0.000000718 -0.000003761 -0.000002162 44 1 -0.000000355 0.000001227 0.000006060 45 1 0.000000506 -0.000002611 -0.000002046 46 1 -0.000000303 0.000001764 -0.000000713 47 1 0.000000256 -0.000001372 -0.000001666 48 1 -0.000000543 0.000003024 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000023 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 66 DE= 7.73D-12 DEPred=-2.79D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00212 0.00250 0.00346 0.00513 Eigenvalues --- 0.00584 0.00978 0.01303 0.01437 0.01492 Eigenvalues --- 0.01799 0.01887 0.01965 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02160 0.02173 Eigenvalues --- 0.02177 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02466 Eigenvalues --- 0.02506 0.02626 0.02914 0.03878 0.04821 Eigenvalues --- 0.04849 0.04933 0.05497 0.05598 0.05685 Eigenvalues --- 0.05825 0.05904 0.06268 0.06735 0.06897 Eigenvalues --- 0.07445 0.08115 0.08645 0.09345 0.12389 Eigenvalues --- 0.14601 0.14964 0.15698 0.15974 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16019 Eigenvalues --- 0.16031 0.16096 0.16119 0.16856 0.17236 Eigenvalues --- 0.18048 0.18767 0.20070 0.21908 0.22015 Eigenvalues --- 0.22680 0.22721 0.23369 0.23750 0.24122 Eigenvalues --- 0.24180 0.24579 0.24800 0.24956 0.25014 Eigenvalues --- 0.25090 0.25553 0.25878 0.26603 0.26729 Eigenvalues --- 0.27310 0.28414 0.29183 0.29672 0.30972 Eigenvalues --- 0.32278 0.32853 0.33540 0.34442 0.34511 Eigenvalues --- 0.34525 0.34547 0.34810 0.34975 0.35370 Eigenvalues --- 0.35394 0.35412 0.35432 0.35488 0.35549 Eigenvalues --- 0.35574 0.35623 0.35721 0.35968 0.36044 Eigenvalues --- 0.36350 0.41306 0.41905 0.42327 0.42386 Eigenvalues --- 0.42970 0.44258 0.44936 0.45470 0.46227 Eigenvalues --- 0.46590 0.46977 0.47371 0.47515 0.47712 Eigenvalues --- 0.48022 0.48742 0.49025 0.50012 0.52030 Eigenvalues --- 0.53078 0.54527 0.55809 0.56602 0.60909 Eigenvalues --- 0.64027 0.66992 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.04581608D-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: 0.43705 0.56295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 0.00000 1.98160 A37 2.10844 -0.00000 -0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 -0.00000 0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 -0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 -0.00000 0.00000 2.11058 A50 2.12380 -0.00000 -0.00000 0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 -0.00000 0.00000 2.09519 A54 1.92737 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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 0.000007 0.000004 NO Predicted change in Energy=-2.374601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716887 2.570080 2 9 0 -3.569142 -1.124038 1.740379 3 9 0 -7.011478 -1.113604 -1.428636 4 8 0 -0.871650 0.275428 -1.264323 5 7 0 -2.122059 2.042588 0.714916 6 7 0 1.547884 -1.021103 0.236554 7 7 0 -1.813694 2.737679 -0.402173 8 7 0 -3.474231 3.765185 0.724581 9 7 0 8.648122 0.957623 -1.666370 10 6 0 -1.559276 -0.214791 -0.140721 11 6 0 -0.888226 -1.566562 0.262684 12 6 0 -1.431723 0.804094 1.016672 13 6 0 -3.037259 -0.461103 -0.474548 14 6 0 -0.806526 -2.523770 -0.929609 15 6 0 0.476513 -1.386721 0.873052 16 6 0 -3.968857 -0.899535 0.467976 17 6 0 -3.518355 -0.256810 -1.770156 18 6 0 2.650205 -0.972070 1.061020 19 6 0 -5.304777 -1.125907 0.179660 20 6 0 -4.850680 -0.470466 -2.111012 21 6 0 -3.113216 2.666954 1.370235 22 6 0 2.403006 -1.318245 2.367225 23 6 0 -5.723125 -0.901918 -1.123820 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654848 3.758618 -0.352628 26 6 0 5.122849 -0.581262 1.259901 27 6 0 4.015301 -0.150100 -0.842149 28 6 0 6.332349 -0.190462 0.709800 29 6 0 5.219913 0.242431 -1.403872 30 6 0 6.388322 0.225282 -0.629182 31 6 0 7.633868 0.628849 -1.201105 32 1 0 -1.530543 -2.010856 1.029101 33 1 0 -0.372751 1.027411 1.169500 34 1 0 -1.852045 0.410583 1.942021 35 1 0 -0.151253 -2.114474 -1.699832 36 1 0 -1.797566 -2.688156 -1.360240 37 1 0 -0.407136 -3.489001 -0.607507 38 1 0 -1.065082 1.231397 -1.326235 39 1 0 -2.813443 0.072253 -2.525212 40 1 0 -5.990430 -1.464565 0.947128 41 1 0 -5.210739 -0.308486 -3.120712 42 1 0 -3.527635 2.296590 2.297583 43 1 0 3.086168 -1.357593 3.203587 44 1 0 -2.668021 4.520416 -1.120117 45 1 0 5.101851 -0.905952 2.294893 46 1 0 3.106814 -0.138581 -1.433618 47 1 0 7.236283 -0.207041 1.309229 48 1 0 5.262407 0.563565 -2.439264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720326 3.128542 4.804531 7 N 5.937200 4.752366 6.550035 2.773704 1.351343 8 N 7.162662 4.994532 6.399300 4.786186 2.189932 9 N 9.353058 12.853046 15.797771 9.552649 11.083523 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840941 12 C 3.678131 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024675 4.305548 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258186 9.978303 4.400788 5.655303 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836208 6.109234 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143084 5.873801 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138139 5.197243 6.608140 25 C 7.079326 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722165 12.439996 6.560461 7.724655 27 C 4.975926 8.071045 11.084320 4.923576 6.700710 28 C 6.078850 9.998658 13.545582 7.484104 8.744344 29 C 6.293703 9.434036 12.306354 6.093251 7.850757 30 C 6.767359 10.324077 13.490232 7.287874 8.805441 31 C 8.192128 11.714622 14.750392 8.513093 10.042306 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279257 3.895067 7.443584 2.595742 2.072996 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938154 2.533826 5.195792 36 H 4.783435 3.898562 5.446904 3.106341 5.176052 37 H 3.817929 4.593899 7.066406 3.849430 5.940391 38 H 5.212335 4.606790 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360621 5.195206 2.598845 4.755505 5.457063 42 H 5.872055 3.465962 6.136064 4.881242 2.131899 43 H 2.446991 6.818260 11.112131 6.188158 6.699279 44 H 8.012793 6.391737 7.120602 4.611688 3.131301 45 H 4.435236 8.691442 12.674404 7.053113 7.960848 46 H 4.906616 7.457464 10.165162 4.003529 6.059274 47 H 6.777927 10.852833 14.536727 8.520242 9.643267 48 H 7.117243 9.915325 12.429099 6.252213 8.164968 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687207 12.670852 0.000000 10 C 3.232169 2.974923 4.500669 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580222 2.428534 3.609047 10.431950 1.547241 13 C 4.673629 3.425574 4.414789 11.831371 1.535104 14 C 3.026746 5.382883 7.028795 10.102143 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522931 4.316390 4.697885 12.930299 2.577881 17 C 5.502528 3.707319 4.733086 12.227379 2.548493 18 C 1.377410 5.985780 7.750064 6.865667 4.442677 19 C 6.853699 5.239607 5.250773 14.227871 3.868017 20 C 6.837828 4.736625 5.279767 13.581414 3.844575 21 C 6.050856 2.198907 1.324127 12.266697 3.605853 22 C 2.315013 6.473071 7.942384 7.775020 4.817373 23 C 7.398135 5.389907 5.500542 14.501207 4.333159 24 C 2.454107 6.699936 8.594387 5.395639 5.552542 25 C 6.391857 1.323749 1.353444 11.718730 4.127126 26 C 3.744472 7.867242 9.648210 4.833092 6.837166 27 C 2.830263 6.519971 8.595184 4.834193 5.618904 28 C 4.879039 8.727457 10.574326 3.510996 7.937362 29 C 4.215603 7.530026 9.619160 3.511841 6.911005 30 C 5.072752 8.581185 10.565677 2.592061 7.974745 31 C 6.467488 9.712975 11.701912 1.163303 9.292472 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958993 2.733403 4.160834 9.456383 2.160460 34 H 4.064217 3.303346 3.920077 11.116351 2.194224 35 H 2.798592 5.290655 7.175679 9.320295 2.832340 36 H 4.064586 5.509795 6.985936 11.067874 2.767949 37 H 3.259611 6.386871 7.987788 10.143537 3.502252 38 H 3.787302 1.919166 4.053385 9.723013 1.934201 39 H 5.276737 3.551238 4.963421 11.527747 2.709451 40 H 7.584706 6.076562 5.807846 15.066008 4.730802 41 H 7.580109 5.311261 5.864856 13.992361 4.714054 42 H 6.404360 3.228132 2.152663 12.874580 4.015819 43 H 3.358992 7.333581 8.684881 7.746744 5.836997 44 H 7.093860 2.103204 2.150176 11.876320 4.960919 45 H 4.108613 8.268916 9.891137 5.633876 7.126046 46 H 2.449200 5.792076 7.950306 5.653489 4.842497 47 H 5.845614 9.669662 11.438335 3.493412 8.914273 48 H 4.844466 7.677741 9.827977 3.495098 7.240476 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439256 4.407497 2.451854 4.839293 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941632 5.573352 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172381 6.703789 8.343268 6.612472 4.731475 27 C 5.222221 5.834019 7.068978 5.375126 4.122398 28 C 7.364120 7.833526 9.448040 7.687361 5.979005 29 C 6.584772 7.100617 8.339034 6.647914 5.508027 30 C 7.546806 8.012301 9.451804 7.708008 6.309100 31 C 8.921244 9.334570 10.751225 9.014043 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465055 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359820 6.873551 8.608879 6.922693 4.862769 46 H 4.569126 5.243174 6.226834 4.610573 3.714440 47 H 8.303686 8.731684 10.430343 8.664087 6.875782 48 H 7.047570 7.537422 8.590373 6.974428 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824828 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309825 6.823132 4.539405 4.998127 22 C 6.662065 7.301170 1.373723 8.014509 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806374 1.470258 9.272538 9.174832 25 C 4.909013 4.344962 7.247165 5.582476 5.079247 26 C 9.131679 9.162801 2.511226 10.497568 10.528372 27 C 8.125568 7.591347 2.482171 9.426565 8.962046 28 C 10.328412 10.158294 3.780536 11.686693 11.536703 29 C 9.446766 8.760179 3.762194 10.730751 10.120529 30 C 10.475692 9.983811 4.273635 11.798665 11.357599 31 C 11.821380 11.201799 5.702372 13.129898 12.565841 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492842 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846198 4.095797 5.573919 4.995643 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532975 4.634490 4.297238 5.494610 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709091 4.802753 7.097812 4.399695 5.370546 43 H 7.580683 8.340837 2.220199 8.922206 9.592993 44 H 5.795695 4.895662 7.950363 6.365757 5.536676 45 H 9.252860 9.552694 2.745430 10.621699 10.892866 46 H 7.366154 6.634764 2.669534 8.621620 7.993167 47 H 11.257993 11.186926 4.656070 12.625308 12.564319 48 H 9.788204 8.844349 4.629661 11.017189 10.171111 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076297 8.854080 0.000000 24 C 7.812889 2.538933 9.809068 0.000000 25 C 2.090476 7.665118 5.632909 7.936431 0.000000 26 C 8.854143 3.027681 11.109460 1.403571 9.051375 27 C 7.977856 3.776789 9.771464 1.403093 7.746521 28 C 9.890384 4.411200 12.214859 2.425722 9.873889 29 C 9.111258 4.959017 11.006272 2.426446 8.687954 30 C 10.011925 5.219547 12.173840 2.803580 9.712871 31 C 11.236791 6.624656 13.444645 4.232337 10.787634 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826418 6.132547 4.651825 3.870960 34 H 2.647395 4.612495 5.109530 6.054379 4.137541 35 H 6.407855 4.868180 5.731304 4.899212 6.525042 36 H 6.153344 5.780611 4.319323 6.397742 6.581118 37 H 7.009289 4.632291 5.934587 5.357819 7.592441 38 H 3.677857 5.671856 5.127316 5.626445 3.140401 39 H 4.690080 7.285654 3.373301 7.430873 4.281888 40 H 5.052409 8.513981 2.162603 9.986602 6.332229 41 H 5.781129 9.439607 2.145292 9.847985 5.544024 42 H 1.081150 6.945818 5.172681 8.202876 3.150063 43 H 7.615150 1.080629 9.825362 2.948838 8.472399 44 H 3.136140 8.483326 6.223775 8.498361 1.081456 45 H 9.005997 2.731113 11.351992 2.165336 9.430481 46 H 7.377085 4.041455 8.868285 2.147004 7.039421 47 H 10.741308 5.070965 13.204122 3.408789 10.785300 48 H 9.438622 5.900823 11.160643 3.409767 8.788933 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077181 7.520992 8.393964 33 H 5.726921 4.968728 6.830293 6.206152 7.042071 34 H 7.078008 6.518567 8.298429 7.825335 8.634180 35 H 6.239143 4.685569 7.179501 5.872990 7.027573 36 H 7.693913 6.363927 8.753231 7.604950 8.719595 37 H 6.520958 5.546284 7.618157 6.798637 7.744328 38 H 6.947253 5.287075 7.803147 6.362801 7.553236 39 H 8.816966 7.036610 9.704629 8.113024 9.396319 40 H 11.152714 10.249097 12.390744 11.580709 12.592611 41 H 11.227075 9.504564 12.162632 10.585345 11.875640 42 H 9.175494 8.528780 10.292024 9.718021 10.544310 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611933 8.158294 10.322190 8.977815 10.035264 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359699 3.254422 0.000000 34 H 9.995471 2.607710 1.779207 0.000000 35 H 8.269381 3.059453 4.260701 4.746757 0.000000 36 H 9.998990 2.497797 4.715414 4.528805 1.776171 37 H 9.053552 2.474964 4.853547 4.877972 1.774253 38 H 8.720691 4.034410 2.598005 3.460426 3.488483 39 H 10.545585 4.314894 4.529923 4.582021 3.542638 40 H 13.950584 4.493968 6.149611 4.651045 6.443972 41 H 13.021038 5.801969 6.602777 6.117936 5.556878 42 H 11.815301 4.914419 3.582832 2.547754 6.843740 43 H 6.635423 5.144819 4.667962 5.394807 5.924296 44 H 11.012709 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841907 5.914023 7.086216 6.709207 46 H 4.597525 5.574538 4.499237 6.023853 3.819689 47 H 2.675549 8.954856 7.709785 9.131243 8.201733 48 H 2.676028 8.049930 6.707707 8.356703 6.084929 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939760 6.139089 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694186 43 H 6.815408 5.592004 6.667461 8.346796 9.353485 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008634 6.741291 7.464040 9.318915 11.187816 46 H 5.527989 4.924999 4.392389 6.023742 9.496633 47 H 9.741275 8.536216 8.827651 10.760015 13.291291 48 H 7.847370 7.205716 6.459253 8.091237 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610275 0.000000 44 H 5.812580 4.167134 9.292797 0.000000 45 H 11.663415 9.204581 2.256697 10.073662 0.000000 46 H 8.488630 7.991735 4.794798 7.426523 4.297770 47 H 13.212230 11.095357 4.704871 11.240365 2.452714 48 H 10.531459 10.134393 6.345757 8.960385 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800485082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2825 2633. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000592 -0.000003070 -0.000002085 2 9 0.000000387 -0.000002204 -0.000000518 3 9 -0.000000302 0.000001471 0.000000245 4 8 -0.000000269 0.000001466 0.000000628 5 7 0.000000067 -0.000000939 0.000003027 6 7 0.000000100 -0.000000268 -0.000001438 7 7 -0.000000124 0.000000364 0.000003780 8 7 0.000000057 -0.000001019 0.000005327 9 7 -0.000000380 0.000002210 -0.000000575 10 6 -0.000000059 0.000000098 0.000000166 11 6 0.000000087 -0.000000369 -0.000001585 12 6 0.000000188 -0.000001260 0.000001358 13 6 -0.000000129 0.000000445 0.000000187 14 6 -0.000000125 0.000001057 -0.000002744 15 6 0.000000239 -0.000001051 -0.000001658 16 6 0.000000185 -0.000000685 -0.000000131 17 6 -0.000000321 0.000001987 0.000000599 18 6 0.000000239 -0.000001221 -0.000001620 19 6 0.000000094 -0.000000400 -0.000000085 20 6 -0.000000412 0.000002367 0.000000540 21 6 0.000000240 -0.000001763 0.000003921 22 6 0.000000542 -0.000002778 -0.000001977 23 6 -0.000000209 0.000001148 0.000000240 24 6 0.000000121 -0.000000505 -0.000001390 25 6 -0.000000235 0.000000378 0.000005174 26 6 0.000000280 -0.000001383 -0.000001662 27 6 -0.000000182 0.000001095 -0.000000924 28 6 0.000000150 -0.000000696 -0.000001445 29 6 -0.000000306 0.000001801 -0.000000711 30 6 -0.000000126 0.000000910 -0.000000980 31 6 -0.000000252 0.000001638 -0.000000760 32 1 0.000000282 -0.000001300 -0.000001970 33 1 0.000000227 -0.000001436 0.000001415 34 1 0.000000403 -0.000002401 0.000000987 35 1 -0.000000296 0.000002001 -0.000002385 36 1 -0.000000201 0.000001549 -0.000002722 37 1 -0.000000025 0.000000689 -0.000003975 38 1 -0.000000313 0.000001523 0.000001800 39 1 -0.000000543 0.000002913 0.000000786 40 1 0.000000237 -0.000001335 -0.000000380 41 1 -0.000000656 0.000003553 0.000000834 42 1 0.000000422 -0.000002868 0.000003579 43 1 0.000000714 -0.000003761 -0.000002169 44 1 -0.000000358 0.000001234 0.000006068 45 1 0.000000513 -0.000002622 -0.000002059 46 1 -0.000000298 0.000001782 -0.000000712 47 1 0.000000289 -0.000001388 -0.000001667 48 1 -0.000000531 0.000003043 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 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 67 DE= -8.19D-12 DEPred=-2.37D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00221 0.00252 0.00345 0.00507 Eigenvalues --- 0.00585 0.00976 0.01301 0.01441 0.01488 Eigenvalues --- 0.01800 0.01899 0.01958 0.02053 0.02065 Eigenvalues --- 0.02124 0.02132 0.02158 0.02162 0.02173 Eigenvalues --- 0.02178 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02292 0.02463 Eigenvalues --- 0.02506 0.02636 0.02906 0.03877 0.04814 Eigenvalues --- 0.04842 0.04928 0.05496 0.05597 0.05686 Eigenvalues --- 0.05821 0.05906 0.06256 0.06735 0.06899 Eigenvalues --- 0.07451 0.08123 0.08656 0.09348 0.12395 Eigenvalues --- 0.14623 0.14919 0.15735 0.15977 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16009 0.16023 Eigenvalues --- 0.16032 0.16095 0.16118 0.16911 0.17297 Eigenvalues --- 0.18030 0.18725 0.20155 0.21895 0.22008 Eigenvalues --- 0.22661 0.22723 0.23384 0.23730 0.24138 Eigenvalues --- 0.24198 0.24597 0.24812 0.24962 0.25019 Eigenvalues --- 0.25090 0.25566 0.25877 0.26585 0.26755 Eigenvalues --- 0.27328 0.28403 0.29250 0.29720 0.30925 Eigenvalues --- 0.32250 0.32864 0.33601 0.34443 0.34510 Eigenvalues --- 0.34527 0.34551 0.34813 0.35013 0.35376 Eigenvalues --- 0.35397 0.35424 0.35438 0.35495 0.35552 Eigenvalues --- 0.35570 0.35626 0.35724 0.35986 0.36053 Eigenvalues --- 0.36357 0.41317 0.41903 0.42304 0.42384 Eigenvalues --- 0.42962 0.44173 0.44949 0.45466 0.46249 Eigenvalues --- 0.46619 0.47125 0.47369 0.47516 0.47755 Eigenvalues --- 0.48018 0.48749 0.49133 0.49990 0.52004 Eigenvalues --- 0.53081 0.54456 0.55831 0.56637 0.61032 Eigenvalues --- 0.64085 0.67001 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.59489280D-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: 0.77125 0.22875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.598386D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716872 2.570084 2 9 0 -3.569144 -1.124043 1.740376 3 9 0 -7.011473 -1.113611 -1.428646 4 8 0 -0.871650 0.275436 -1.264318 5 7 0 -2.122067 2.042589 0.714922 6 7 0 1.547886 -1.021100 0.236554 7 7 0 -1.813700 2.737684 -0.402164 8 7 0 -3.474246 3.765181 0.724585 9 7 0 8.648128 0.957601 -1.666379 10 6 0 -1.559276 -0.214787 -0.140718 11 6 0 -0.888224 -1.566557 0.262685 12 6 0 -1.431729 0.804096 1.016678 13 6 0 -3.037258 -0.461101 -0.474548 14 6 0 -0.806523 -2.523764 -0.929608 15 6 0 0.476515 -1.386714 0.873054 16 6 0 -3.968857 -0.899539 0.467973 17 6 0 -3.518352 -0.256807 -1.770156 18 6 0 2.650207 -0.972064 1.061020 19 6 0 -5.304776 -1.125913 0.179654 20 6 0 -4.850676 -0.470466 -2.111016 21 6 0 -3.113229 2.666950 1.370239 22 6 0 2.403007 -1.318232 2.367227 23 6 0 -5.723122 -0.901922 -1.123827 24 6 0 3.945439 -0.566071 0.496041 25 6 0 -2.654859 3.758620 -0.352620 26 6 0 5.122852 -0.581261 1.259900 27 6 0 4.015304 -0.150106 -0.842152 28 6 0 6.332352 -0.190466 0.709797 29 6 0 5.219917 0.242420 -1.403877 30 6 0 6.388326 0.225272 -0.629187 31 6 0 7.633874 0.628833 -1.201112 32 1 0 -1.530540 -2.010853 1.029102 33 1 0 -0.372757 1.027416 1.169508 34 1 0 -1.852052 0.410582 1.942024 35 1 0 -0.151251 -2.114466 -1.699831 36 1 0 -1.797563 -2.688152 -1.360239 37 1 0 -0.407130 -3.488995 -0.607507 38 1 0 -1.065083 1.231404 -1.326228 39 1 0 -2.813439 0.072260 -2.525210 40 1 0 -5.990430 -1.464576 0.947119 41 1 0 -5.210734 -0.308484 -3.120716 42 1 0 -3.527651 2.296582 2.297584 43 1 0 3.086169 -1.357576 3.203590 44 1 0 -2.668031 4.520419 -1.120107 45 1 0 5.101853 -0.905946 2.294893 46 1 0 3.106817 -0.138587 -1.433621 47 1 0 7.236286 -0.207045 1.309226 48 1 0 5.262412 0.563549 -2.439270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081767 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334424 8.720326 3.128543 4.804538 7 N 5.937193 4.752367 6.550037 2.773704 1.351343 8 N 7.162656 4.994532 6.399296 4.786185 2.189932 9 N 9.353058 12.853053 15.797771 9.552653 11.083542 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089023 6.382709 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400787 5.655309 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836207 6.109231 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143080 5.873800 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637320 11.138139 5.197244 6.608150 25 C 7.079319 5.390449 6.623938 4.017910 2.090042 26 C 4.703975 8.722170 12.439997 6.560461 7.724664 27 C 4.975926 8.071051 11.084320 4.923579 6.700725 28 C 6.078850 9.998664 13.545583 7.484106 8.744357 29 C 6.293703 9.434042 12.306354 6.093255 7.850774 30 C 6.767359 10.324083 13.490232 7.287878 8.805457 31 C 8.192128 11.714629 14.750392 8.513097 10.042325 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279249 3.895068 7.443584 2.595742 2.072996 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938149 2.533827 5.195793 36 H 4.783437 3.898557 5.446900 3.106344 5.176052 37 H 3.817935 4.593896 7.066404 3.849431 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465960 6.136059 4.881241 2.131899 43 H 2.446991 6.818263 11.112133 6.188154 6.699277 44 H 8.012786 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691447 12.674405 7.053111 7.960854 46 H 4.906616 7.457469 10.165161 4.003533 6.059291 47 H 6.777927 10.852838 14.536728 8.520243 9.643279 48 H 7.117243 9.915331 12.429099 6.252219 8.164988 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687226 12.670879 0.000000 10 C 3.232172 2.974924 4.500667 10.387167 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431965 1.547241 13 C 4.673630 3.425575 4.414787 11.831375 1.535104 14 C 3.026744 5.382884 7.028793 10.102137 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930304 2.577881 17 C 5.502528 3.707319 4.733082 12.227380 2.548493 18 C 1.377410 5.985784 7.750071 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227874 3.868017 20 C 6.837828 4.736626 5.279763 13.581414 3.844575 21 C 6.050864 2.198907 1.324127 12.266721 3.605852 22 C 2.315013 6.473068 7.942384 7.775020 4.817372 23 C 7.398135 5.389908 5.500539 14.501208 4.333159 24 C 2.454107 6.699944 8.594399 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718754 4.127126 26 C 3.744472 7.867249 9.648223 4.833093 6.837168 27 C 2.830263 6.519986 8.595202 4.834193 5.618909 28 C 4.879039 8.727468 10.574343 3.510996 7.937365 29 C 4.215603 7.530043 9.619183 3.511841 6.911011 30 C 5.072752 8.581200 10.565699 2.592061 7.974750 31 C 6.467488 9.712993 11.701936 1.163303 9.292477 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456401 2.160460 34 H 4.064225 3.303346 3.920077 11.116366 2.194224 35 H 2.798590 5.290656 7.175677 9.320289 2.832340 36 H 4.064584 5.509798 6.985934 11.067868 2.767950 37 H 3.259606 6.386872 7.987787 10.143526 3.502252 38 H 3.787305 1.919167 4.053385 9.723021 1.934201 39 H 5.276736 3.551238 4.963417 11.527747 2.709451 40 H 7.584707 6.076563 5.807845 15.066011 4.730802 41 H 7.580108 5.311261 5.864851 13.992359 4.714054 42 H 6.404369 3.228132 2.152663 12.874606 4.015818 43 H 3.358992 7.333576 8.684880 7.746744 5.836996 44 H 7.093865 2.103204 2.150176 11.876344 4.960919 45 H 4.108613 8.268920 9.891146 5.633876 7.126047 46 H 2.449200 5.792092 7.950324 5.653489 4.842503 47 H 5.845614 9.669671 11.438352 3.493412 8.914276 48 H 4.844466 7.677762 9.828002 3.495098 7.240482 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451843 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573361 7.050611 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703797 8.343269 6.612469 4.731475 27 C 5.222221 5.834031 7.068981 5.375121 4.122398 28 C 7.364120 7.833536 9.448043 7.687358 5.979004 29 C 6.584772 7.100631 8.339037 6.647908 5.508027 30 C 7.546806 8.012314 9.451807 7.708003 6.309100 31 C 8.921244 9.334584 10.751228 9.014038 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948575 5.465053 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359820 6.873556 8.608881 6.922691 4.862769 46 H 4.569126 5.243188 6.226837 4.610567 3.714440 47 H 8.303686 8.731694 10.430346 8.664084 6.875782 48 H 7.047570 7.537438 8.590377 6.974422 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309821 6.823139 4.539403 4.998123 22 C 6.662066 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806374 1.470258 9.272540 9.174831 25 C 4.909013 4.344961 7.247169 5.582476 5.079246 26 C 9.131682 9.162801 2.511226 10.497571 10.528372 27 C 8.125571 7.591348 2.482171 9.426568 8.962045 28 C 10.328416 10.158295 3.780536 11.686696 11.536703 29 C 9.446770 8.760179 3.762194 10.730753 10.120529 30 C 10.475696 9.983812 4.273635 11.798668 11.357598 31 C 11.821384 11.201800 5.702372 13.129901 12.565841 32 H 2.737750 3.855376 4.307986 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791473 4.169901 5.118118 35 H 4.555167 3.846195 4.095796 5.573914 4.995639 36 H 3.354998 3.006757 5.346972 4.136714 3.847506 37 H 4.532973 4.634490 4.297235 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802748 7.097821 4.399690 5.370540 43 H 7.580685 8.340836 2.220199 8.922208 9.592992 44 H 5.795696 4.895661 7.950367 6.365757 5.536675 45 H 9.252862 9.552694 2.745430 10.621702 10.892865 46 H 7.366157 6.634765 2.669534 8.621622 7.993166 47 H 11.257997 11.186927 4.656070 12.625311 12.564319 48 H 9.788208 8.844350 4.629661 11.017191 10.171111 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076293 8.854081 0.000000 24 C 7.812902 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632908 7.936441 0.000000 26 C 8.854156 3.027681 11.109461 1.403571 9.051384 27 C 7.977873 3.776789 9.771464 1.403093 7.746538 28 C 9.890400 4.411200 12.214860 2.425722 9.873903 29 C 9.111278 4.959017 11.006273 2.426446 8.687974 30 C 10.011945 5.219547 12.173841 2.803580 9.712890 31 C 11.236814 6.624656 13.444646 4.232337 10.787656 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826417 6.132547 4.651836 3.870960 34 H 2.647395 4.612496 5.109530 6.054388 4.137541 35 H 6.407853 4.868181 5.731299 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632292 5.934585 5.357813 7.592442 38 H 3.677856 5.671852 5.127317 5.626448 3.140401 39 H 4.690076 7.285652 3.373301 7.430872 4.281886 40 H 5.052407 8.513983 2.162603 9.986605 6.332229 41 H 5.781125 9.439606 2.145292 9.847983 5.544023 42 H 1.081150 6.945821 5.172676 8.202890 3.150063 43 H 7.615151 1.080629 9.825363 2.948838 8.472395 44 H 3.136140 8.483323 6.223775 8.498370 1.081456 45 H 9.006006 2.731113 11.351993 2.165336 9.430486 46 H 7.377103 4.041455 8.868285 2.147004 7.039438 47 H 10.741324 5.070965 13.204123 3.408789 10.785313 48 H 9.438645 5.900823 11.160643 3.409767 8.788957 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077180 7.520991 8.393964 33 H 5.726930 4.968744 6.830305 6.206170 7.042087 34 H 7.078017 6.518579 8.298440 7.825349 8.634194 35 H 6.239141 4.685563 7.179498 5.872984 7.027568 36 H 7.693910 6.363923 8.753228 7.604945 8.719590 37 H 6.520953 5.546275 7.618149 6.798626 7.744318 38 H 6.947255 5.287082 7.803151 6.362810 7.553243 39 H 8.816965 7.036609 9.704628 8.113024 9.396319 40 H 11.152717 10.249099 12.390748 11.580712 12.592614 41 H 11.227074 9.504563 12.162631 10.585344 11.875639 42 H 9.175509 8.528798 10.292042 9.718042 10.544331 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611941 8.158310 10.322203 8.977835 10.035283 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359716 3.254420 0.000000 34 H 9.995485 2.607709 1.779207 0.000000 35 H 8.269375 3.059453 4.260704 4.746757 0.000000 36 H 9.998985 2.497796 4.715415 4.528804 1.776171 37 H 9.053541 2.474964 4.853548 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314896 4.529922 4.582021 3.542636 40 H 13.950588 4.493969 6.149611 4.651046 6.443968 41 H 13.021036 5.801972 6.602777 6.117936 5.556874 42 H 11.815324 4.914417 3.582833 2.547754 6.843738 43 H 6.635423 5.144819 4.667959 5.394808 5.924298 44 H 11.012731 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841907 5.914029 7.086223 6.709206 46 H 4.597525 5.574538 4.499254 6.023865 3.819682 47 H 2.675549 8.954856 7.709796 9.131253 8.201730 48 H 2.676028 8.049929 6.707726 8.356718 6.084922 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358829 4.694182 43 H 6.815409 5.592007 6.667455 8.346793 9.353489 44 H 7.264907 8.338174 3.664634 4.667074 7.150659 45 H 8.008632 6.741288 7.464040 9.318913 11.187819 46 H 5.527985 4.924989 4.392398 6.023742 9.496635 47 H 9.741271 8.536209 8.827655 10.760014 13.291295 48 H 7.847364 7.205704 6.459264 8.091238 11.925073 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663414 9.204593 2.256697 10.073667 0.000000 46 H 8.488628 7.991752 4.794798 7.426540 4.297770 47 H 13.212228 11.095375 4.704871 11.240377 2.452714 48 H 10.531457 10.134416 6.345757 8.960410 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798514419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3215 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2313 1790. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000596 -0.000003087 -0.000002111 2 9 0.000000403 -0.000002203 -0.000000481 3 9 -0.000000275 0.000001481 0.000000260 4 8 -0.000000280 0.000001450 0.000000608 5 7 0.000000029 -0.000000965 0.000003080 6 7 0.000000132 -0.000000242 -0.000001455 7 7 -0.000000125 0.000000378 0.000003712 8 7 0.000000076 -0.000001032 0.000005368 9 7 -0.000000392 0.000002213 -0.000000567 10 6 -0.000000041 0.000000077 0.000000193 11 6 0.000000064 -0.000000339 -0.000001586 12 6 0.000000192 -0.000001283 0.000001380 13 6 -0.000000103 0.000000454 0.000000169 14 6 -0.000000113 0.000001063 -0.000002743 15 6 0.000000216 -0.000001075 -0.000001621 16 6 0.000000125 -0.000000693 -0.000000160 17 6 -0.000000321 0.000001979 0.000000600 18 6 0.000000221 -0.000001217 -0.000001631 19 6 0.000000105 -0.000000391 -0.000000084 20 6 -0.000000430 0.000002359 0.000000553 21 6 0.000000239 -0.000001733 0.000003937 22 6 0.000000556 -0.000002791 -0.000001974 23 6 -0.000000226 0.000001152 0.000000233 24 6 0.000000130 -0.000000507 -0.000001400 25 6 -0.000000232 0.000000379 0.000005152 26 6 0.000000260 -0.000001392 -0.000001665 27 6 -0.000000187 0.000001087 -0.000000907 28 6 0.000000160 -0.000000710 -0.000001390 29 6 -0.000000360 0.000001803 -0.000000741 30 6 -0.000000175 0.000000906 -0.000000956 31 6 -0.000000160 0.000001663 -0.000000804 32 1 0.000000281 -0.000001297 -0.000001974 33 1 0.000000218 -0.000001430 0.000001412 34 1 0.000000412 -0.000002392 0.000000973 35 1 -0.000000297 0.000002000 -0.000002384 36 1 -0.000000203 0.000001550 -0.000002723 37 1 -0.000000025 0.000000688 -0.000003972 38 1 -0.000000307 0.000001534 0.000001802 39 1 -0.000000538 0.000002904 0.000000778 40 1 0.000000232 -0.000001326 -0.000000387 41 1 -0.000000654 0.000003552 0.000000828 42 1 0.000000437 -0.000002865 0.000003572 43 1 0.000000712 -0.000003763 -0.000002168 44 1 -0.000000358 0.000001233 0.000006057 45 1 0.000000516 -0.000002618 -0.000002061 46 1 -0.000000290 0.000001776 -0.000000712 47 1 0.000000297 -0.000001375 -0.000001669 48 1 -0.000000521 0.000003049 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001649 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 0.000000017 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 68 Trust test= 0.00D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00226 0.00262 0.00345 0.00512 Eigenvalues --- 0.00586 0.00977 0.01302 0.01438 0.01491 Eigenvalues --- 0.01800 0.01884 0.01967 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02162 0.02173 Eigenvalues --- 0.02177 0.02190 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02466 Eigenvalues --- 0.02506 0.02628 0.02913 0.03878 0.04808 Eigenvalues --- 0.04845 0.04928 0.05496 0.05596 0.05685 Eigenvalues --- 0.05821 0.05902 0.06269 0.06734 0.06902 Eigenvalues --- 0.07448 0.08118 0.08643 0.09344 0.12388 Eigenvalues --- 0.14559 0.14924 0.15713 0.15974 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16008 0.16022 Eigenvalues --- 0.16032 0.16095 0.16118 0.16891 0.17248 Eigenvalues --- 0.18039 0.18755 0.20068 0.21863 0.22006 Eigenvalues --- 0.22644 0.22720 0.23372 0.23740 0.24133 Eigenvalues --- 0.24172 0.24581 0.24810 0.24960 0.25019 Eigenvalues --- 0.25091 0.25561 0.25879 0.26573 0.26754 Eigenvalues --- 0.27318 0.28400 0.29221 0.29683 0.30943 Eigenvalues --- 0.32267 0.32837 0.33566 0.34442 0.34512 Eigenvalues --- 0.34527 0.34551 0.34812 0.34996 0.35360 Eigenvalues --- 0.35396 0.35417 0.35431 0.35491 0.35553 Eigenvalues --- 0.35571 0.35627 0.35714 0.35982 0.36049 Eigenvalues --- 0.36351 0.41267 0.41856 0.42291 0.42381 Eigenvalues --- 0.42970 0.44169 0.44921 0.45466 0.46261 Eigenvalues --- 0.46617 0.47045 0.47366 0.47511 0.47714 Eigenvalues --- 0.48010 0.48750 0.49036 0.50016 0.51995 Eigenvalues --- 0.53061 0.54517 0.55805 0.56613 0.60973 Eigenvalues --- 0.64063 0.66974 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.09525180D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.47527226D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98308 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00001 0.00001 2.12440 D14 -2.07224 0.00000 0.00000 0.00001 0.00001 -2.07224 D15 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D16 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11940 -0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00001 0.00001 -0.92028 D31 1.24953 0.00000 0.00000 0.00001 0.00001 1.24954 D32 -2.98549 0.00000 0.00000 0.00001 0.00001 -2.98549 D33 -2.99048 0.00000 0.00000 0.00001 0.00001 -2.99048 D34 -0.82067 0.00000 0.00000 0.00001 0.00001 -0.82066 D35 1.22749 0.00000 0.00000 0.00001 0.00001 1.22749 D36 1.17589 0.00000 0.00000 0.00001 0.00001 1.17589 D37 -2.93748 0.00000 0.00000 0.00001 0.00001 -2.93748 D38 -0.88932 0.00000 0.00000 0.00001 0.00001 -0.88932 D39 1.15858 0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 -0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93368 0.00000 0.00000 0.00001 0.00001 1.93369 D64 -1.23942 0.00000 0.00000 0.00001 0.00001 -1.23941 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94253 0.00000 0.00000 0.00001 0.00001 0.94254 D67 -0.10430 0.00000 0.00000 0.00001 0.00001 -0.10429 D68 3.00578 0.00000 0.00000 0.00001 0.00001 3.00580 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D89 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D90 0.07590 0.00000 0.00000 0.00000 0.00000 0.07591 D91 0.07840 0.00000 0.00000 0.00000 0.00000 0.07840 D92 -3.06265 0.00000 0.00000 0.00000 0.00000 -3.06265 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13252 -0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13841 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D112 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.278488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716900 2.570076 2 9 0 -3.569139 -1.124031 1.740383 3 9 0 -7.011483 -1.113598 -1.428623 4 8 0 -0.871652 0.275420 -1.264330 5 7 0 -2.122051 2.042588 0.714909 6 7 0 1.547882 -1.021106 0.236553 7 7 0 -1.813688 2.737675 -0.402184 8 7 0 -3.474217 3.765190 0.724575 9 7 0 8.648117 0.957644 -1.666360 10 6 0 -1.559275 -0.214795 -0.140725 11 6 0 -0.888228 -1.566567 0.262681 12 6 0 -1.431717 0.804092 1.016666 13 6 0 -3.037260 -0.461104 -0.474547 14 6 0 -0.806529 -2.523776 -0.929611 15 6 0 0.476512 -1.386727 0.873050 16 6 0 -3.968857 -0.899532 0.467981 17 6 0 -3.518359 -0.256815 -1.770154 18 6 0 2.650203 -0.972075 1.061019 19 6 0 -5.304778 -1.125901 0.179669 20 6 0 -4.850685 -0.470469 -2.111007 21 6 0 -3.113202 2.666959 1.370231 22 6 0 2.403005 -1.318256 2.367223 23 6 0 -5.723129 -0.901915 -1.123812 24 6 0 3.945434 -0.566072 0.496044 25 6 0 -2.654839 3.758617 -0.352637 26 6 0 5.122847 -0.581268 1.259902 27 6 0 4.015297 -0.150090 -0.842144 28 6 0 6.332346 -0.190462 0.709803 29 6 0 5.219908 0.242447 -1.403865 30 6 0 6.388318 0.225293 -0.629176 31 6 0 7.633864 0.628865 -1.201096 32 1 0 -1.530546 -2.010859 1.029098 33 1 0 -0.372744 1.027407 1.169490 34 1 0 -1.852038 0.410584 1.942016 35 1 0 -0.151254 -2.114482 -1.699834 36 1 0 -1.797569 -2.688160 -1.360243 37 1 0 -0.407141 -3.489008 -0.607508 38 1 0 -1.065081 1.231389 -1.326244 39 1 0 -2.813448 0.072244 -2.525214 40 1 0 -5.990430 -1.464555 0.947139 41 1 0 -5.210746 -0.308491 -3.120706 42 1 0 -3.527618 2.296599 2.297581 43 1 0 3.086166 -1.357607 3.203585 44 1 0 -2.668012 4.520412 -1.120129 45 1 0 5.101850 -0.905966 2.294891 46 1 0 3.106810 -0.138566 -1.433612 47 1 0 7.236280 -0.207046 1.309231 48 1 0 5.262402 0.563589 -2.439254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615409 4.273546 6.297133 0.000000 5 N 5.081779 3.629481 6.201837 2.933218 0.000000 6 N 2.562413 5.334417 8.720327 3.128542 4.804524 7 N 5.937207 4.752364 6.550034 2.773703 1.351343 8 N 7.162667 4.994533 6.399304 4.786186 2.189932 9 N 9.353058 12.853039 15.797773 9.552647 11.083504 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678137 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914315 4.089029 6.382716 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305547 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260108 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258181 9.978302 4.400791 5.655298 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965127 3.836209 6.109238 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143089 5.873801 23 C 7.497421 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637310 11.138139 5.197244 6.608130 25 C 7.079333 5.390448 6.623939 4.017910 2.090042 26 C 4.703975 8.722160 12.439996 6.560464 7.724648 27 C 4.975926 8.071039 11.084321 4.923573 6.700693 28 C 6.078850 9.998652 13.545583 7.484106 8.744333 29 C 6.293703 9.434029 12.306356 6.093247 7.850737 30 C 6.767359 10.324070 13.490234 7.287873 8.805425 31 C 8.192128 11.714615 14.750394 8.513091 10.042288 32 H 2.768075 2.334149 6.073396 3.304698 4.108409 33 H 3.279265 3.895067 7.443584 2.595742 2.072996 34 H 3.419301 2.311739 6.348560 3.355605 2.059644 35 H 4.382076 4.949547 6.938160 2.533825 5.195792 36 H 4.783432 3.898568 5.446909 3.106337 5.176052 37 H 3.817924 4.593902 7.066409 3.849429 5.940391 38 H 5.212341 4.606789 6.392897 0.977305 2.437526 39 H 6.470061 4.494158 4.498025 2.324151 3.854695 40 H 6.937721 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872058 3.465964 6.136070 4.881244 2.131899 43 H 2.446991 6.818255 11.112129 6.188164 6.699281 44 H 8.012801 6.391736 7.120603 4.611688 3.131302 45 H 4.435236 8.691437 12.674403 7.053117 7.960845 46 H 4.906615 7.457457 10.165164 4.003523 6.059254 47 H 6.777927 10.852826 14.536727 8.520244 9.643259 48 H 7.117243 9.915318 12.429102 6.252208 8.164945 6 7 8 9 10 6 N 0.000000 7 N 5.082969 0.000000 8 N 6.954730 2.254490 0.000000 9 N 7.612480 10.687190 12.670827 0.000000 10 C 3.232167 2.974923 4.500669 10.387157 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580215 2.428534 3.609047 10.431935 1.547241 13 C 4.673628 3.425573 4.414792 11.831369 1.535104 14 C 3.026749 5.382881 7.028796 10.102149 2.553499 15 C 1.298708 4.886914 6.494040 8.872419 2.558436 16 C 5.522929 4.316388 4.697886 12.930295 2.577881 17 C 5.502528 3.707319 4.733090 12.227380 2.548493 18 C 1.377410 5.985777 7.750057 6.865667 4.442676 19 C 6.853698 5.239606 5.250775 14.227869 3.868017 20 C 6.837829 4.736624 5.279772 13.581417 3.844575 21 C 6.050848 2.198907 1.324127 12.266673 3.605854 22 C 2.315013 6.473074 7.942383 7.775020 4.817374 23 C 7.398135 5.389906 5.500546 14.501208 4.333159 24 C 2.454107 6.699929 8.594374 5.395640 5.552539 25 C 6.391851 1.323749 1.353444 11.718708 4.127126 26 C 3.744472 7.867238 9.648200 4.833093 6.837164 27 C 2.830263 6.519955 8.595163 4.834194 5.618899 28 C 4.879039 8.727449 10.574312 3.510996 7.937359 29 C 4.215603 7.530007 9.619136 3.511841 6.911000 30 C 5.072752 8.581171 10.565657 2.592061 7.974741 31 C 6.467489 9.712959 11.701888 1.163303 9.292468 32 H 3.329333 4.967626 6.101912 10.939958 2.143632 33 H 2.958983 2.733403 4.160834 9.456365 2.160460 34 H 4.064209 3.303346 3.920077 11.116335 2.194224 35 H 2.798594 5.290653 7.175680 9.320301 2.832341 36 H 4.064588 5.509793 6.985939 11.067880 2.767949 37 H 3.259616 6.386870 7.987789 10.143548 3.502252 38 H 3.787301 1.919166 4.053386 9.723006 1.934201 39 H 5.276739 3.551238 4.963425 11.527750 2.709451 40 H 7.584704 6.076560 5.807848 15.066005 4.730802 41 H 7.580111 5.311261 5.864861 13.992367 4.714054 42 H 6.404351 3.228132 2.152663 12.874555 4.015821 43 H 3.358992 7.333585 8.684881 7.746744 5.836999 44 H 7.093854 2.103204 2.150176 11.876298 4.960919 45 H 4.108613 8.268918 9.891133 5.633876 7.126046 46 H 2.449200 5.792056 7.950282 5.653489 4.842491 47 H 5.845614 9.669657 11.438323 3.493412 8.914271 48 H 4.844466 7.677718 9.827948 3.495099 7.240469 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819914 4.490294 17 C 3.572878 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451832 5.913230 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839297 5.828560 20 C 4.747304 4.805849 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632321 6.128111 5.437427 22 C 3.914456 4.586225 6.197326 4.756416 2.438979 23 C 5.073499 5.090021 2.798169 5.180839 6.531312 24 C 4.941633 5.573343 7.050608 5.333502 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172381 6.703783 8.343267 6.612474 4.731475 27 C 5.222222 5.834004 7.068976 5.375132 4.122398 28 C 7.364120 7.833517 9.448039 7.687364 5.979005 29 C 6.584773 7.100601 8.339031 6.647921 5.508027 30 C 7.546806 8.012288 9.451802 7.708013 6.309100 31 C 8.921245 9.334556 10.751223 9.014049 7.719610 32 H 1.094241 2.816713 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129722 35 H 2.166750 4.187724 3.544576 1.090940 2.746534 36 H 2.172269 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750725 39 H 3.763579 3.871652 2.130677 3.648697 4.949811 40 H 5.148918 5.092490 3.427728 5.613998 6.467835 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940822 6.407426 5.623988 43 H 4.948574 5.465056 7.199217 5.796234 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982484 45 H 6.359820 6.873548 8.608879 6.922692 4.862769 46 H 4.569127 5.243157 6.226831 4.610582 3.714440 47 H 8.303686 8.731677 10.430343 8.664089 6.875782 48 H 7.047571 7.537404 8.590370 6.974437 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824829 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777044 4.309829 6.823124 4.539408 4.998131 22 C 6.662062 7.301171 1.373723 8.014506 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921362 7.806375 1.470258 9.272536 9.174833 25 C 4.909013 4.344964 7.247161 5.582476 5.079249 26 C 9.131676 9.162803 2.511226 10.497566 10.528374 27 C 8.125564 7.591348 2.482171 9.426564 8.962048 28 C 10.328409 10.158296 3.780536 11.686690 11.536705 29 C 9.446762 8.760179 3.762194 10.730749 10.120531 30 C 10.475688 9.983812 4.273635 11.798662 11.357601 31 C 11.821376 11.201800 5.702373 13.129896 12.565844 32 H 2.737747 3.855371 4.307987 3.968565 4.822488 33 H 4.139714 4.492842 3.626004 5.471877 5.749543 34 H 2.893114 4.123379 4.791458 4.169900 5.118118 35 H 4.555174 3.846202 4.095798 5.573924 4.995648 36 H 3.355008 3.006757 5.346974 4.136725 3.847508 37 H 4.532977 4.634490 4.297241 5.494613 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709095 4.802758 7.097802 4.399699 5.370551 43 H 7.580680 8.340838 2.220199 8.922203 9.592993 44 H 5.795695 4.895663 7.950360 6.365756 5.536677 45 H 9.252857 9.552696 2.745430 10.621697 10.892867 46 H 7.366151 6.634765 2.669534 8.621619 7.993169 47 H 11.257990 11.186928 4.656070 12.625306 12.564321 48 H 9.788200 8.844349 4.629661 11.017187 10.171114 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076300 8.854079 0.000000 24 C 7.812876 2.538933 9.809068 0.000000 25 C 2.090476 7.665120 5.632910 7.936422 0.000000 26 C 8.854132 3.027681 11.109460 1.403571 9.051369 27 C 7.977836 3.776789 9.771464 1.403093 7.746503 28 C 9.890369 4.411200 12.214859 2.425722 9.873879 29 C 9.111235 4.959016 11.006273 2.426446 8.687932 30 C 10.011905 5.219547 12.173841 2.803580 9.712854 31 C 11.236769 6.624656 13.444646 4.232337 10.787614 32 H 4.950066 4.212255 4.841749 5.688401 6.038218 33 H 3.199772 3.826419 6.132547 4.651813 3.870961 34 H 2.647396 4.612491 5.109530 6.054368 4.137541 35 H 6.407856 4.868179 5.731310 4.899215 6.525042 36 H 6.153347 5.780611 4.319327 6.397745 6.581118 37 H 7.009290 4.632289 5.934589 5.357825 7.592441 38 H 3.677858 5.671861 5.127316 5.626443 3.140401 39 H 4.690084 7.285657 3.373301 7.430876 4.281891 40 H 5.052411 8.513977 2.162603 9.986599 6.332229 41 H 5.781134 9.439608 2.145292 9.847988 5.544027 42 H 1.081150 6.945813 5.172687 8.202861 3.150063 43 H 7.615149 1.080629 9.825360 2.948838 8.472402 44 H 3.136140 8.483329 6.223776 8.498353 1.081456 45 H 9.005991 2.731113 11.351991 2.165336 9.430480 46 H 7.377063 4.041455 8.868286 2.147004 7.039399 47 H 10.741295 5.070965 13.204122 3.408790 10.785292 48 H 9.438595 5.900823 11.160644 3.409767 8.788906 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141692 8.077181 7.520992 8.393965 33 H 5.726913 4.968709 6.830282 6.206132 7.042055 34 H 7.077999 6.518552 8.298418 7.825318 8.634166 35 H 6.239145 4.685575 7.179503 5.872997 7.027578 36 H 7.693914 6.363933 8.753234 7.604956 8.719599 37 H 6.520961 5.546295 7.618162 6.798648 7.744337 38 H 6.947254 5.287067 7.803146 6.362792 7.553231 39 H 8.816970 7.036612 9.704632 8.113026 9.396322 40 H 11.152710 10.249094 12.390741 11.580707 12.592607 41 H 11.227078 9.504568 12.162636 10.585350 11.875645 42 H 9.175481 8.528759 10.292007 9.717997 10.544288 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611928 8.158277 10.322181 8.977794 10.035248 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359682 3.254424 0.000000 34 H 9.995455 2.607712 1.779207 0.000000 35 H 8.269387 3.059453 4.260697 4.746756 0.000000 36 H 9.998996 2.497797 4.715412 4.528807 1.776171 37 H 9.053562 2.474963 4.853546 4.877972 1.774253 38 H 8.720685 4.034410 2.598005 3.460426 3.488482 39 H 10.545588 4.314892 4.529923 4.582022 3.542640 40 H 13.950581 4.493967 6.149611 4.651045 6.443978 41 H 13.021043 5.801966 6.602778 6.117937 5.556883 42 H 11.815277 4.914422 3.582830 2.547754 6.843742 43 H 6.635423 5.144819 4.667965 5.394804 5.924294 44 H 11.012690 6.969254 4.765679 5.189724 7.119828 45 H 4.581346 6.841907 5.914021 7.086210 6.709206 46 H 4.597525 5.574539 4.499214 6.023836 3.819698 47 H 2.675549 8.954857 7.709777 9.131233 8.201735 48 H 2.676028 8.049931 6.707684 8.356685 6.084938 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987551 4.819918 0.000000 39 H 3.163700 4.706424 2.416181 0.000000 40 H 4.939767 6.139092 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420325 7.186805 4.508977 5.358838 4.694190 43 H 6.815406 5.592002 6.667466 8.346799 9.353480 44 H 7.264905 8.338173 3.664634 4.667078 7.150657 45 H 8.008633 6.741291 7.464044 9.318919 11.187812 46 H 5.527996 4.925013 4.392378 6.023743 9.496631 47 H 9.741276 8.536220 8.827652 10.760019 13.291287 48 H 7.847377 7.205730 6.459241 8.091239 11.925068 41 42 43 44 45 41 H 0.000000 42 H 6.243177 0.000000 43 H 10.485040 7.610271 0.000000 44 H 5.812582 4.167134 9.292802 0.000000 45 H 11.663418 9.204573 2.256698 10.073663 0.000000 46 H 8.488633 7.991713 4.794797 7.426501 4.297770 47 H 13.212234 11.095341 4.704871 11.240358 2.452714 48 H 10.531464 10.134367 6.345756 8.960357 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802361596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3452 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000592 -0.000003070 -0.000002089 2 9 0.000000399 -0.000002217 -0.000000470 3 9 -0.000000250 0.000001481 0.000000253 4 8 -0.000000243 0.000001473 0.000000617 5 7 0.000000142 -0.000000911 0.000002901 6 7 -0.000000011 -0.000000294 -0.000001410 7 7 -0.000000186 0.000000427 0.000003814 8 7 -0.000000000 -0.000000944 0.000005317 9 7 -0.000000386 0.000002205 -0.000000576 10 6 -0.000000006 0.000000142 0.000000191 11 6 0.000000161 -0.000000414 -0.000001564 12 6 0.000000202 -0.000001274 0.000001359 13 6 -0.000000057 0.000000450 0.000000217 14 6 -0.000000128 0.000001057 -0.000002746 15 6 0.000000244 -0.000001001 -0.000001708 16 6 0.000000124 -0.000000701 -0.000000096 17 6 -0.000000423 0.000001998 0.000000466 18 6 0.000000302 -0.000001228 -0.000001595 19 6 0.000000017 -0.000000398 -0.000000169 20 6 -0.000000425 0.000002353 0.000000586 21 6 0.000000206 -0.000001782 0.000003944 22 6 0.000000514 -0.000002764 -0.000001966 23 6 -0.000000186 0.000001149 0.000000251 24 6 0.000000128 -0.000000502 -0.000001399 25 6 -0.000000124 0.000000245 0.000005169 26 6 0.000000310 -0.000001367 -0.000001679 27 6 -0.000000155 0.000001105 -0.000000940 28 6 0.000000137 -0.000000677 -0.000001508 29 6 -0.000000254 0.000001796 -0.000000668 30 6 -0.000000113 0.000000913 -0.000000989 31 6 -0.000000330 0.000001612 -0.000000720 32 1 0.000000277 -0.000001303 -0.000001962 33 1 0.000000221 -0.000001450 0.000001408 34 1 0.000000390 -0.000002401 0.000000996 35 1 -0.000000298 0.000001999 -0.000002387 36 1 -0.000000214 0.000001545 -0.000002729 37 1 -0.000000029 0.000000687 -0.000003980 38 1 -0.000000331 0.000001520 0.000001805 39 1 -0.000000528 0.000002921 0.000000795 40 1 0.000000260 -0.000001333 -0.000000370 41 1 -0.000000643 0.000003551 0.000000851 42 1 0.000000396 -0.000002874 0.000003624 43 1 0.000000726 -0.000003768 -0.000002169 44 1 -0.000000373 0.000001242 0.000006083 45 1 0.000000510 -0.000002620 -0.000002044 46 1 -0.000000305 0.000001772 -0.000000721 47 1 0.000000276 -0.000001383 -0.000001667 48 1 -0.000000534 0.000003029 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001649 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 0.000000020 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 69 DE= -4.32D-11 DEPred=-2.28D-12 R= 1.90D+01 Trust test= 1.90D+01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00207 0.00244 0.00347 0.00509 Eigenvalues --- 0.00585 0.00976 0.01300 0.01440 0.01490 Eigenvalues --- 0.01800 0.01897 0.01958 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02162 0.02173 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02292 0.02465 Eigenvalues --- 0.02506 0.02638 0.02907 0.03876 0.04828 Eigenvalues --- 0.04843 0.04933 0.05497 0.05599 0.05685 Eigenvalues --- 0.05826 0.05908 0.06262 0.06736 0.06894 Eigenvalues --- 0.07453 0.08125 0.08655 0.09351 0.12391 Eigenvalues --- 0.14646 0.14973 0.15718 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16008 0.16021 Eigenvalues --- 0.16032 0.16094 0.16119 0.16887 0.17281 Eigenvalues --- 0.18044 0.18729 0.20134 0.21909 0.22006 Eigenvalues --- 0.22683 0.22721 0.23379 0.23740 0.24135 Eigenvalues --- 0.24190 0.24602 0.24801 0.24961 0.25017 Eigenvalues --- 0.25091 0.25569 0.25876 0.26600 0.26753 Eigenvalues --- 0.27339 0.28425 0.29223 0.29706 0.30988 Eigenvalues --- 0.32277 0.32873 0.33563 0.34442 0.34509 Eigenvalues --- 0.34526 0.34549 0.34810 0.35003 0.35369 Eigenvalues --- 0.35396 0.35417 0.35436 0.35491 0.35551 Eigenvalues --- 0.35572 0.35624 0.35729 0.35976 0.36050 Eigenvalues --- 0.36347 0.41291 0.41883 0.42346 0.42401 Eigenvalues --- 0.42966 0.44229 0.44901 0.45481 0.46253 Eigenvalues --- 0.46611 0.47061 0.47373 0.47516 0.47739 Eigenvalues --- 0.48010 0.48757 0.49121 0.50018 0.51996 Eigenvalues --- 0.53060 0.54515 0.55826 0.56636 0.60984 Eigenvalues --- 0.64033 0.66961 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.48752790D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.80593320D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 0.00000 0.00000 0.00001 0.00001 3.13489 D5 -2.80169 -0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 -0.00000 -0.00000 1.40044 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98308 -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 0.000303 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.066210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716865 2.570080 2 9 0 -3.569145 -1.124057 1.740368 3 9 0 -7.011470 -1.113608 -1.428659 4 8 0 -0.871650 0.275451 -1.264310 5 7 0 -2.122077 2.042586 0.714940 6 7 0 1.547889 -1.021098 0.236551 7 7 0 -1.813710 2.737690 -0.402141 8 7 0 -3.474262 3.765173 0.724612 9 7 0 8.648138 0.957570 -1.666391 10 6 0 -1.559277 -0.214782 -0.140715 11 6 0 -0.888222 -1.566553 0.262680 12 6 0 -1.431735 0.804094 1.016688 13 6 0 -3.037258 -0.461097 -0.474550 14 6 0 -0.806519 -2.523752 -0.929620 15 6 0 0.476517 -1.386710 0.873049 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518350 -0.256794 -1.770157 18 6 0 2.650209 -0.972060 1.061018 19 6 0 -5.304775 -1.125919 0.179643 20 6 0 -4.850673 -0.470453 -2.111020 21 6 0 -3.113243 2.666938 1.370258 22 6 0 2.403007 -1.318227 2.367225 23 6 0 -5.723119 -0.901919 -1.123836 24 6 0 3.945442 -0.566071 0.496038 25 6 0 -2.654872 3.758623 -0.352591 26 6 0 5.122844 -0.581203 1.259915 27 6 0 4.015320 -0.150168 -0.842174 28 6 0 6.332346 -0.190417 0.709809 29 6 0 5.219934 0.242349 -1.403901 30 6 0 6.388333 0.225256 -0.629194 31 6 0 7.633882 0.628809 -1.201121 32 1 0 -1.530537 -2.010855 1.029094 33 1 0 -0.372764 1.027416 1.169521 34 1 0 -1.852058 0.410572 1.942031 35 1 0 -0.151248 -2.114448 -1.699841 36 1 0 -1.797559 -2.688140 -1.360251 37 1 0 -0.407123 -3.488984 -0.607526 38 1 0 -1.065085 1.231420 -1.326214 39 1 0 -2.813437 0.072281 -2.525208 40 1 0 -5.990429 -1.464589 0.947105 41 1 0 -5.210729 -0.308464 -3.120720 42 1 0 -3.527665 2.296563 2.297600 43 1 0 3.086168 -1.357576 3.203587 44 1 0 -2.668046 4.520427 -1.120073 45 1 0 5.101837 -0.905834 2.294925 46 1 0 3.106841 -0.138692 -1.433656 47 1 0 7.236272 -0.206951 1.309253 48 1 0 5.262439 0.563429 -2.439309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615393 4.273546 6.297133 0.000000 5 N 5.081758 3.629482 6.201834 2.933217 0.000000 6 N 2.562413 5.334427 8.720327 3.128544 4.804547 7 N 5.937184 4.752367 6.550034 2.773704 1.351343 8 N 7.162646 4.994530 6.399291 4.786184 2.189932 9 N 9.353060 12.853062 15.797773 9.552660 11.083570 10 C 3.864940 2.899108 5.673896 1.405569 2.478830 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678117 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919053 14 C 3.914325 4.089020 6.382708 2.819893 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482488 17 C 6.260104 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258193 9.978304 4.400786 5.655314 19 C 6.536404 2.334154 2.345122 4.868412 4.522780 20 C 7.405039 4.111290 2.355485 4.135930 4.663331 21 C 5.965108 3.836206 6.109226 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143076 5.873798 23 C 7.497424 3.590629 1.340737 4.994266 5.001871 24 C 3.979493 7.637325 11.138141 5.197245 6.608162 25 C 7.079310 5.390448 6.623934 4.017910 2.090041 26 C 4.703976 8.722168 12.439994 6.560452 7.724646 27 C 4.975927 8.071065 11.084325 4.923598 6.700777 28 C 6.078851 9.998664 13.545581 7.484099 8.744347 29 C 6.293704 9.434056 12.306359 6.093273 7.850826 30 C 6.767361 10.324091 13.490234 7.287883 8.805479 31 C 8.192129 11.714637 14.750394 8.513103 10.042350 32 H 2.768076 2.334148 6.073403 3.304698 4.108406 33 H 3.279239 3.895068 7.443584 2.595741 2.072996 34 H 3.419286 2.311741 6.348560 3.355604 2.059644 35 H 4.382086 4.949539 6.938145 2.533828 5.195793 36 H 4.783440 3.898553 5.446898 3.106346 5.176051 37 H 3.817942 4.593895 7.066404 3.849431 5.940391 38 H 5.212321 4.606790 6.392897 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324151 3.854690 40 H 6.937727 2.570573 2.609591 5.841233 5.226694 41 H 8.360619 5.195206 2.598845 4.755505 5.457059 42 H 5.872043 3.465958 6.136054 4.881241 2.131899 43 H 2.446990 6.818265 11.112134 6.188150 6.699275 44 H 8.012776 6.391737 7.120598 4.611688 3.131301 45 H 4.435237 8.691437 12.674401 7.053093 7.960808 46 H 4.906617 7.457491 10.165171 4.003571 6.059374 47 H 6.777928 10.852833 14.536724 8.520230 9.643253 48 H 7.117244 9.915351 12.429107 6.252247 8.165063 6 7 8 9 10 6 N 0.000000 7 N 5.082988 0.000000 8 N 6.954754 2.254490 0.000000 9 N 7.612480 10.687256 12.670917 0.000000 10 C 3.232175 2.974924 4.500667 10.387176 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580237 2.428534 3.609047 10.431985 1.547241 13 C 4.673632 3.425573 4.414784 11.831381 1.535104 14 C 3.026741 5.382884 7.028792 10.102127 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522935 4.316390 4.697880 12.930310 2.577881 17 C 5.502529 3.707317 4.733079 12.227383 2.548493 18 C 1.377410 5.985788 7.750077 6.865668 4.442679 19 C 6.853702 5.239607 5.250767 14.227879 3.868017 20 C 6.837828 4.736623 5.279758 13.581416 3.844575 21 C 6.050872 2.198907 1.324127 12.266754 3.605851 22 C 2.315013 6.473064 7.942382 7.775022 4.817370 23 C 7.398136 5.389905 5.500534 14.501211 4.333159 24 C 2.454107 6.699955 8.594413 5.395640 5.552548 25 C 6.391871 1.323749 1.353444 11.718789 4.127125 26 C 3.744474 7.867228 9.648201 4.833093 6.837161 27 C 2.830261 6.520042 8.595263 4.834193 5.618927 28 C 4.879040 8.727456 10.574331 3.510996 7.937361 29 C 4.215601 7.530100 9.619247 3.511841 6.911028 30 C 5.072752 8.581223 10.565727 2.592061 7.974757 31 C 6.467488 9.713020 11.701970 1.163303 9.292485 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959012 2.733402 4.160835 9.456424 2.160460 34 H 4.064232 3.303346 3.920077 11.116386 2.194224 35 H 2.798588 5.290657 7.175677 9.320280 2.832340 36 H 4.064582 5.509798 6.985931 11.067859 2.767950 37 H 3.259601 6.386873 7.987786 10.143510 3.502252 38 H 3.787309 1.919167 4.053385 9.723036 1.934201 39 H 5.276737 3.551235 4.963413 11.527750 2.709451 40 H 7.584709 6.076562 5.807841 15.066017 4.730801 41 H 7.580108 5.311258 5.864846 13.992360 4.714054 42 H 6.404377 3.228132 2.152663 12.874638 4.015817 43 H 3.358992 7.333573 8.684879 7.746747 5.836994 44 H 7.093873 2.103204 2.150176 11.876382 4.960919 45 H 4.108617 8.268871 9.891090 5.633875 7.126032 46 H 2.449196 5.792186 7.950421 5.653489 4.842535 47 H 5.845616 9.669641 11.438318 3.493412 8.914267 48 H 4.844463 7.677848 9.828098 3.495098 7.240507 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451848 5.913233 4.280111 2.220857 19 C 4.439256 4.407497 2.451855 4.839288 5.828564 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586223 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180832 6.531314 24 C 4.941632 5.573370 7.050614 5.333493 3.584554 25 C 5.644210 3.478539 4.238765 6.574010 6.146726 26 C 6.172383 6.703784 8.343264 6.612481 4.731476 27 C 5.222219 5.834071 7.068994 5.375098 4.122396 28 C 7.364121 7.833529 9.448040 7.687365 5.979005 29 C 6.584770 7.100670 8.339050 6.647887 5.508026 30 C 7.546805 8.012330 9.451812 7.707996 6.309100 31 C 8.921244 9.334603 10.751234 9.014029 7.719610 32 H 1.094241 2.816710 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576273 34 H 2.767350 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544567 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703022 4.012903 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148918 5.092490 3.427728 5.613987 6.467839 41 H 5.631540 5.712856 3.427753 5.394950 7.032608 42 H 5.102080 2.874217 3.940812 6.407419 5.623995 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036726 7.288485 6.982484 45 H 6.359825 6.873521 8.608870 6.922717 4.862773 46 H 4.569121 5.243252 6.226859 4.610526 3.714437 47 H 8.303688 8.731675 10.430338 8.664099 6.875783 48 H 7.047566 7.537492 8.590395 6.974388 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777036 4.309818 6.823145 4.539399 4.998119 22 C 6.662067 7.301167 1.373723 8.014512 8.566754 23 C 2.368814 2.386404 8.653966 1.387172 1.386311 24 C 7.921371 7.806375 1.470258 9.272543 9.174832 25 C 4.909011 4.344958 7.247174 5.582473 5.079242 26 C 9.131679 9.162796 2.511226 10.497568 10.528367 27 C 8.125583 7.591357 2.482171 9.426577 8.962052 28 C 10.328414 10.158290 3.780536 11.686694 11.536699 29 C 9.446782 8.760189 3.762194 10.730763 10.120535 30 C 10.475701 9.983814 4.273635 11.798672 11.357600 31 C 11.821390 11.201803 5.702373 13.129906 12.565843 32 H 2.737751 3.855378 4.307986 3.968570 4.822495 33 H 4.139715 4.492841 3.626023 5.471877 5.749542 34 H 2.893114 4.123379 4.791478 4.169901 5.118118 35 H 4.555164 3.846193 4.095797 5.573911 4.995636 36 H 3.354995 3.006758 5.346972 4.136710 3.847505 37 H 4.532971 4.634490 4.297234 5.494606 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224093 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709084 4.802745 7.097827 4.399686 5.370536 43 H 7.580686 8.340835 2.220200 8.922210 9.592992 44 H 5.795694 4.895658 7.950371 6.365755 5.536671 45 H 9.252854 9.552684 2.745431 10.621695 10.892858 46 H 7.366177 6.634783 2.669534 8.621637 7.993179 47 H 11.257991 11.186919 4.656070 12.625307 12.564312 48 H 9.788225 8.844364 4.629661 11.017205 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076289 8.854081 0.000000 24 C 7.812915 2.538933 9.809071 0.000000 25 C 2.090476 7.665112 5.632904 7.936454 0.000000 26 C 8.854136 3.027681 11.109458 1.403571 9.051361 27 C 7.977929 3.776791 9.771471 1.403093 7.746599 28 C 9.890391 4.411200 12.214857 2.425722 9.873890 29 C 9.111335 4.959019 11.006280 2.426447 8.688038 30 C 10.011971 5.219548 12.173844 2.803580 9.712917 31 C 11.236844 6.624658 13.444649 4.232337 10.787688 32 H 4.950061 4.212256 4.841755 5.688400 6.038217 33 H 3.199774 3.826414 6.132546 4.651848 3.870960 34 H 2.647395 4.612495 5.109530 6.054398 4.137541 35 H 6.407853 4.868184 5.731296 4.899207 6.525042 36 H 6.153338 5.780613 4.319317 6.397738 6.581118 37 H 7.009286 4.632295 5.934584 5.357807 7.592441 38 H 3.677856 5.671848 5.127316 5.626452 3.140401 39 H 4.690073 7.285650 3.373301 7.430873 4.281883 40 H 5.052404 8.513985 2.162603 9.986608 6.332227 41 H 5.781121 9.439605 2.145292 9.847983 5.544018 42 H 1.081150 6.945821 5.172671 8.202904 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472393 44 H 3.136139 8.483320 6.223772 8.498382 1.081456 45 H 9.005956 2.731112 11.351987 2.165336 9.430431 46 H 7.377190 4.041457 8.868297 2.147004 7.039538 47 H 10.741295 5.070965 13.204118 3.408789 10.785279 48 H 9.438728 5.900825 11.160654 3.409767 8.789054 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141687 8.077182 7.520988 8.393963 33 H 5.726914 4.968793 6.830297 6.206215 7.042107 34 H 7.078005 6.518615 8.298435 7.825384 8.634210 35 H 6.239154 4.685539 7.179506 5.872961 7.027562 36 H 7.693922 6.363903 8.753235 7.604925 8.719584 37 H 6.520971 5.546237 7.618160 6.798590 7.744306 38 H 6.947240 5.287116 7.803141 6.362843 7.553254 39 H 8.816958 7.036619 9.704622 8.113033 9.396320 40 H 11.152716 10.249109 12.390747 11.580722 12.592619 41 H 11.227069 9.504568 12.162626 10.585348 11.875639 42 H 9.175491 8.528850 10.292035 9.718096 10.544356 43 H 2.920388 4.323117 4.256626 5.323689 5.300930 44 H 9.611917 8.158374 10.322189 8.977903 10.035311 45 H 1.084930 3.404840 2.130391 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359738 3.254420 0.000000 34 H 9.995504 2.607708 1.779207 0.000000 35 H 8.269367 3.059453 4.260706 4.746758 0.000000 36 H 9.998978 2.497796 4.715416 4.528803 1.776171 37 H 9.053526 2.474964 4.853550 4.877972 1.774253 38 H 8.720712 4.034411 2.598003 3.460426 3.488485 39 H 10.545587 4.314898 4.529921 4.582021 3.542635 40 H 13.950593 4.493970 6.149611 4.651046 6.443964 41 H 13.021036 5.801974 6.602776 6.117936 5.556871 42 H 11.815354 4.914415 3.582833 2.547754 6.843737 43 H 6.635427 5.144819 4.667957 5.394807 5.924300 44 H 11.012765 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841913 5.913987 7.086191 6.709233 46 H 4.597525 5.574532 4.499332 6.023921 3.819635 47 H 2.675550 8.954859 7.709774 9.131236 8.201746 48 H 2.676028 8.049924 6.707790 8.356767 6.084886 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163709 4.706427 2.416179 0.000000 40 H 4.939750 6.139084 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420312 7.186799 4.508975 5.358826 4.694178 43 H 6.815410 5.592009 6.667451 8.346791 9.353490 44 H 7.264907 8.338174 3.664635 4.667071 7.150656 45 H 8.008657 6.741329 7.464009 9.318903 11.187814 46 H 5.527948 4.924925 4.392462 6.023760 9.496649 47 H 9.741286 8.536233 8.827635 10.760005 13.291291 48 H 7.847333 7.205651 6.459315 8.091253 11.925086 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610279 0.000000 44 H 5.812574 4.167134 9.292790 0.000000 45 H 11.663407 9.204545 2.256692 10.073609 0.000000 46 H 8.488638 7.991834 4.794802 7.426644 4.297770 47 H 13.212222 11.095348 4.704870 11.240340 2.452713 48 H 10.531465 10.134495 6.345761 8.960514 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795429739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3374 2956. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000570 -0.000003188 -0.000002097 2 9 0.000000369 -0.000002175 -0.000000667 3 9 -0.000000306 0.000001464 0.000000262 4 8 -0.000000289 0.000001421 0.000000604 5 7 0.000000233 -0.000001142 0.000002900 6 7 0.000000385 -0.000000202 -0.000001456 7 7 -0.000000154 0.000000425 0.000003870 8 7 0.000000145 -0.000000859 0.000005152 9 7 -0.000000212 0.000002291 -0.000000642 10 6 -0.000000021 0.000000104 0.000000066 11 6 -0.000000004 -0.000000308 -0.000001556 12 6 0.000000122 -0.000001193 0.000001418 13 6 -0.000000165 0.000000440 0.000000177 14 6 -0.000000105 0.000001021 -0.000002731 15 6 0.000000175 -0.000001078 -0.000001539 16 6 0.000000177 -0.000000739 0.000000056 17 6 -0.000000309 0.000001967 0.000000597 18 6 0.000000135 -0.000001289 -0.000001699 19 6 0.000000255 -0.000000391 0.000000053 20 6 -0.000000416 0.000002372 0.000000528 21 6 0.000000223 -0.000001706 0.000004001 22 6 0.000000636 -0.000002675 -0.000002076 23 6 -0.000000286 0.000001183 0.000000083 24 6 0.000000074 -0.000000514 -0.000001404 25 6 -0.000000391 0.000000357 0.000005238 26 6 0.000000204 -0.000001433 -0.000001649 27 6 -0.000000158 0.000001107 -0.000000878 28 6 0.000000256 -0.000000712 -0.000001409 29 6 -0.000000377 0.000001825 -0.000000738 30 6 -0.000000081 0.000000942 -0.000001036 31 6 -0.000000527 0.000001527 -0.000000633 32 1 0.000000245 -0.000001264 -0.000001993 33 1 0.000000230 -0.000001429 0.000001420 34 1 0.000000402 -0.000002416 0.000001001 35 1 -0.000000273 0.000002024 -0.000002409 36 1 -0.000000195 0.000001561 -0.000002712 37 1 -0.000000028 0.000000701 -0.000003959 38 1 -0.000000314 0.000001497 0.000001819 39 1 -0.000000536 0.000002897 0.000000789 40 1 0.000000188 -0.000001334 -0.000000388 41 1 -0.000000656 0.000003550 0.000000831 42 1 0.000000416 -0.000002910 0.000003642 43 1 0.000000688 -0.000003749 -0.000002154 44 1 -0.000000338 0.000001191 0.000006079 45 1 0.000000516 -0.000002623 -0.000002083 46 1 -0.000000257 0.000001799 -0.000000693 47 1 0.000000286 -0.000001392 -0.000001670 48 1 -0.000000531 0.000003057 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000048 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 70 DE= 7.37D-11 DEPred=-7.07D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00238 0.00295 0.00342 0.00512 Eigenvalues --- 0.00583 0.00976 0.01301 0.01442 0.01489 Eigenvalues --- 0.01800 0.01886 0.01964 0.02053 0.02066 Eigenvalues --- 0.02124 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02177 0.02189 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02292 0.02464 Eigenvalues --- 0.02506 0.02633 0.02909 0.03878 0.04799 Eigenvalues --- 0.04842 0.04926 0.05495 0.05595 0.05684 Eigenvalues --- 0.05822 0.05900 0.06263 0.06736 0.06897 Eigenvalues --- 0.07454 0.08124 0.08638 0.09343 0.12383 Eigenvalues --- 0.14490 0.14892 0.15727 0.15974 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16008 0.16026 Eigenvalues --- 0.16032 0.16097 0.16119 0.16907 0.17285 Eigenvalues --- 0.18029 0.18717 0.20086 0.21792 0.22003 Eigenvalues --- 0.22614 0.22721 0.23377 0.23734 0.24133 Eigenvalues --- 0.24162 0.24578 0.24809 0.24962 0.25019 Eigenvalues --- 0.25092 0.25572 0.25879 0.26554 0.26775 Eigenvalues --- 0.27331 0.28374 0.29226 0.29666 0.30912 Eigenvalues --- 0.32270 0.32831 0.33594 0.34442 0.34507 Eigenvalues --- 0.34529 0.34549 0.34815 0.34982 0.35369 Eigenvalues --- 0.35394 0.35416 0.35434 0.35495 0.35554 Eigenvalues --- 0.35569 0.35633 0.35686 0.35951 0.36040 Eigenvalues --- 0.36354 0.41323 0.41878 0.42237 0.42382 Eigenvalues --- 0.42980 0.44172 0.44896 0.45472 0.46231 Eigenvalues --- 0.46608 0.47101 0.47366 0.47500 0.47660 Eigenvalues --- 0.48010 0.48725 0.49058 0.49993 0.51996 Eigenvalues --- 0.53100 0.54446 0.55816 0.56628 0.61058 Eigenvalues --- 0.64106 0.66980 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.83739837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11734 0.88266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.469206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716873 2.570083 2 9 0 -3.569144 -1.124044 1.740375 3 9 0 -7.011473 -1.113610 -1.428647 4 8 0 -0.871650 0.275436 -1.264317 5 7 0 -2.122067 2.042589 0.714923 6 7 0 1.547886 -1.021100 0.236554 7 7 0 -1.813700 2.737684 -0.402163 8 7 0 -3.474246 3.765181 0.724587 9 7 0 8.648128 0.957601 -1.666380 10 6 0 -1.559276 -0.214787 -0.140718 11 6 0 -0.888224 -1.566557 0.262685 12 6 0 -1.431729 0.804096 1.016678 13 6 0 -3.037258 -0.461101 -0.474548 14 6 0 -0.806523 -2.523764 -0.929608 15 6 0 0.476515 -1.386714 0.873054 16 6 0 -3.968857 -0.899539 0.467973 17 6 0 -3.518352 -0.256806 -1.770156 18 6 0 2.650207 -0.972064 1.061020 19 6 0 -5.304776 -1.125913 0.179653 20 6 0 -4.850676 -0.470465 -2.111016 21 6 0 -3.113229 2.666949 1.370240 22 6 0 2.403007 -1.318232 2.367227 23 6 0 -5.723122 -0.901922 -1.123828 24 6 0 3.945439 -0.566071 0.496041 25 6 0 -2.654858 3.758620 -0.352618 26 6 0 5.122851 -0.581257 1.259901 27 6 0 4.015305 -0.150109 -0.842153 28 6 0 6.332351 -0.190463 0.709798 29 6 0 5.219918 0.242416 -1.403879 30 6 0 6.388326 0.225271 -0.629187 31 6 0 7.633874 0.628832 -1.201112 32 1 0 -1.530540 -2.010853 1.029102 33 1 0 -0.372758 1.027415 1.169509 34 1 0 -1.852052 0.410582 1.942025 35 1 0 -0.151250 -2.114466 -1.699831 36 1 0 -1.797563 -2.688152 -1.360239 37 1 0 -0.407130 -3.488995 -0.607508 38 1 0 -1.065083 1.231405 -1.326228 39 1 0 -2.813439 0.072261 -2.525210 40 1 0 -5.990430 -1.464576 0.947118 41 1 0 -5.210733 -0.308483 -3.120716 42 1 0 -3.527651 2.296581 2.297584 43 1 0 3.086169 -1.357578 3.203589 44 1 0 -2.668030 4.520420 -1.120105 45 1 0 5.101852 -0.905939 2.294895 46 1 0 3.106818 -0.138593 -1.433623 47 1 0 7.236285 -0.207039 1.309228 48 1 0 5.262413 0.563543 -2.439272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081768 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334424 8.720326 3.128542 4.804538 7 N 5.937193 4.752368 6.550037 2.773704 1.351343 8 N 7.162656 4.994532 6.399296 4.786185 2.189932 9 N 9.353058 12.853053 15.797771 9.552653 11.083543 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089022 6.382710 2.819892 5.028590 15 C 1.750357 4.145913 7.838519 3.024673 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400787 5.655309 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836207 6.109231 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143080 5.873800 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637320 11.138139 5.197243 6.608150 25 C 7.079319 5.390450 6.623938 4.017910 2.090042 26 C 4.703975 8.722170 12.439997 6.560460 7.724663 27 C 4.975926 8.071051 11.084320 4.923580 6.700727 28 C 6.078850 9.998664 13.545582 7.484105 8.744355 29 C 6.293703 9.434042 12.306354 6.093255 7.850776 30 C 6.767359 10.324083 13.490232 7.287877 8.805457 31 C 8.192128 11.714629 14.750392 8.513097 10.042325 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279249 3.895068 7.443584 2.595742 2.072996 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949541 6.938149 2.533827 5.195793 36 H 4.783437 3.898557 5.446900 3.106344 5.176051 37 H 3.817934 4.593896 7.066404 3.849431 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937727 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465960 6.136059 4.881241 2.131899 43 H 2.446991 6.818264 11.112133 6.188154 6.699277 44 H 8.012786 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691446 12.674405 7.053110 7.960851 46 H 4.906616 7.457470 10.165162 4.003535 6.059294 47 H 6.777927 10.852838 14.536728 8.520242 9.643277 48 H 7.117243 9.915332 12.429099 6.252220 8.164991 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687226 12.670880 0.000000 10 C 3.232172 2.974924 4.500667 10.387167 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431965 1.547241 13 C 4.673630 3.425575 4.414787 11.831375 1.535104 14 C 3.026744 5.382884 7.028793 10.102137 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930304 2.577881 17 C 5.502528 3.707320 4.733082 12.227380 2.548493 18 C 1.377410 5.985783 7.750071 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227874 3.868017 20 C 6.837828 4.736626 5.279763 13.581414 3.844575 21 C 6.050864 2.198907 1.324127 12.266722 3.605852 22 C 2.315013 6.473067 7.942384 7.775020 4.817372 23 C 7.398135 5.389908 5.500539 14.501207 4.333159 24 C 2.454107 6.699944 8.594399 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718754 4.127126 26 C 3.744472 7.867247 9.648221 4.833093 6.837167 27 C 2.830263 6.519988 8.595204 4.834193 5.618910 28 C 4.879039 8.727466 10.574341 3.510996 7.937365 29 C 4.215603 7.530045 9.619185 3.511841 6.911012 30 C 5.072752 8.581200 10.565699 2.592061 7.974750 31 C 6.467488 9.712993 11.701937 1.163303 9.292477 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456401 2.160460 34 H 4.064225 3.303346 3.920077 11.116366 2.194224 35 H 2.798590 5.290656 7.175678 9.320289 2.832340 36 H 4.064584 5.509798 6.985934 11.067868 2.767950 37 H 3.259606 6.386872 7.987787 10.143526 3.502252 38 H 3.787305 1.919167 4.053385 9.723022 1.934201 39 H 5.276736 3.551238 4.963416 11.527747 2.709451 40 H 7.584707 6.076564 5.807845 15.066012 4.730802 41 H 7.580108 5.311262 5.864851 13.992359 4.714054 42 H 6.404369 3.228132 2.152663 12.874606 4.015817 43 H 3.358992 7.333576 8.684881 7.746744 5.836996 44 H 7.093865 2.103204 2.150176 11.876344 4.960919 45 H 4.108613 8.268916 9.891142 5.633876 7.126046 46 H 2.449200 5.792097 7.950329 5.653489 4.842504 47 H 5.845614 9.669668 11.438348 3.493412 8.914275 48 H 4.844466 7.677766 9.828006 3.495098 7.240483 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451843 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573361 7.050611 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703796 8.343269 6.612470 4.731475 27 C 5.222221 5.834033 7.068981 5.375119 4.122398 28 C 7.364120 7.833535 9.448042 7.687358 5.979004 29 C 6.584772 7.100633 8.339037 6.647907 5.508027 30 C 7.546806 8.012314 9.451807 7.708002 6.309100 31 C 8.921244 9.334584 10.751228 9.014038 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948575 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359820 6.873554 8.608880 6.922693 4.862769 46 H 4.569126 5.243191 6.226838 4.610565 3.714440 47 H 8.303686 8.731692 10.430345 8.664085 6.875782 48 H 7.047570 7.537440 8.590377 6.974420 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309821 6.823139 4.539403 4.998123 22 C 6.662066 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806374 1.470258 9.272540 9.174831 25 C 4.909013 4.344961 7.247169 5.582476 5.079246 26 C 9.131682 9.162801 2.511226 10.497570 10.528371 27 C 8.125572 7.591348 2.482171 9.426568 8.962045 28 C 10.328415 10.158294 3.780536 11.686695 11.536702 29 C 9.446770 8.760180 3.762194 10.730753 10.120529 30 C 10.475696 9.983811 4.273635 11.798668 11.357598 31 C 11.821384 11.201800 5.702372 13.129901 12.565841 32 H 2.737750 3.855376 4.307986 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791473 4.169901 5.118118 35 H 4.555167 3.846196 4.095796 5.573914 4.995639 36 H 3.354998 3.006757 5.346972 4.136714 3.847506 37 H 4.532972 4.634490 4.297235 5.494607 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709087 4.802748 7.097821 4.399690 5.370540 43 H 7.580685 8.340836 2.220199 8.922209 9.592992 44 H 5.795696 4.895662 7.950367 6.365758 5.536676 45 H 9.252862 9.552693 2.745430 10.621701 10.892865 46 H 7.366158 6.634766 2.669534 8.621623 7.993167 47 H 11.257996 11.186926 4.656070 12.625311 12.564318 48 H 9.788209 8.844350 4.629661 11.017192 10.171111 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076293 8.854081 0.000000 24 C 7.812902 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632908 7.936441 0.000000 26 C 8.854154 3.027681 11.109461 1.403571 9.051382 27 C 7.977875 3.776789 9.771464 1.403093 7.746540 28 C 9.890399 4.411200 12.214859 2.425722 9.873901 29 C 9.111280 4.959017 11.006273 2.426446 8.687976 30 C 10.011946 5.219547 12.173841 2.803580 9.712890 31 C 11.236814 6.624656 13.444646 4.232337 10.787656 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199774 3.826416 6.132547 4.651836 3.870960 34 H 2.647395 4.612497 5.109530 6.054389 4.137541 35 H 6.407854 4.868181 5.731300 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632292 5.934585 5.357813 7.592442 38 H 3.677856 5.671852 5.127316 5.626448 3.140401 39 H 4.690076 7.285652 3.373301 7.430872 4.281886 40 H 5.052407 8.513983 2.162603 9.986605 6.332230 41 H 5.781125 9.439606 2.145292 9.847983 5.544023 42 H 1.081150 6.945822 5.172675 8.202891 3.150063 43 H 7.615151 1.080629 9.825363 2.948838 8.472395 44 H 3.136140 8.483323 6.223776 8.498370 1.081456 45 H 9.006003 2.731113 11.351993 2.165336 9.430482 46 H 7.377107 4.041455 8.868285 2.147004 7.039443 47 H 10.741321 5.070965 13.204122 3.408789 10.785310 48 H 9.438649 5.900823 11.160643 3.409767 8.788961 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077181 7.520991 8.393964 33 H 5.726929 4.968746 6.830304 6.206171 7.042087 34 H 7.078016 6.518581 8.298439 7.825350 8.634194 35 H 6.239142 4.685562 7.179498 5.872983 7.027568 36 H 7.693911 6.363922 8.753229 7.604944 8.719590 37 H 6.520954 5.546273 7.618151 6.798625 7.744318 38 H 6.947254 5.287083 7.803150 6.362811 7.553243 39 H 8.816964 7.036610 9.704627 8.113024 9.396319 40 H 11.152717 10.249100 12.390748 11.580713 12.592614 41 H 11.227074 9.504563 12.162630 10.585344 11.875639 42 H 9.175507 8.528800 10.292041 9.718044 10.544332 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611939 8.158312 10.322201 8.977837 10.035282 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359716 3.254420 0.000000 34 H 9.995486 2.607708 1.779207 0.000000 35 H 8.269375 3.059453 4.260704 4.746758 0.000000 36 H 9.998985 2.497796 4.715414 4.528804 1.776171 37 H 9.053541 2.474964 4.853548 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314896 4.529922 4.582021 3.542637 40 H 13.950588 4.493969 6.149612 4.651046 6.443968 41 H 13.021036 5.801972 6.602777 6.117936 5.556875 42 H 11.815325 4.914417 3.582833 2.547754 6.843738 43 H 6.635423 5.144819 4.667960 5.394808 5.924297 44 H 11.012731 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841907 5.914026 7.086221 6.709207 46 H 4.597525 5.574538 4.499257 6.023868 3.819680 47 H 2.675549 8.954856 7.709794 9.131252 8.201731 48 H 2.676028 8.049929 6.707729 8.356720 6.084920 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416179 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358829 4.694182 43 H 6.815408 5.592006 6.667456 8.346793 9.353489 44 H 7.264908 8.338174 3.664634 4.667074 7.150659 45 H 8.008634 6.741291 7.464038 9.318912 11.187819 46 H 5.527983 4.924986 4.392401 6.023742 9.496636 47 H 9.741272 8.536211 8.827653 10.760013 13.291295 48 H 7.847362 7.205702 6.459266 8.091238 11.925074 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610279 0.000000 44 H 5.812580 4.167134 9.292792 0.000000 45 H 11.663414 9.204590 2.256697 10.073662 0.000000 46 H 8.488628 7.991756 4.794798 7.426545 4.297770 47 H 13.212228 11.095373 4.704871 11.240373 2.452714 48 H 10.531457 10.134420 6.345757 8.960414 4.959586 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798334079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2260 2131. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000594 -0.000003058 -0.000002093 2 9 0.000000424 -0.000002212 -0.000000425 3 9 -0.000000245 0.000001480 0.000000265 4 8 -0.000000300 0.000001443 0.000000632 5 7 0.000000007 -0.000000895 0.000003085 6 7 0.000000122 -0.000000253 -0.000001465 7 7 -0.000000118 0.000000394 0.000003676 8 7 0.000000041 -0.000001080 0.000005432 9 7 -0.000000355 0.000002218 -0.000000582 10 6 -0.000000022 0.000000062 0.000000174 11 6 0.000000052 -0.000000336 -0.000001611 12 6 0.000000199 -0.000001305 0.000001371 13 6 -0.000000060 0.000000473 0.000000175 14 6 -0.000000114 0.000001067 -0.000002734 15 6 0.000000258 -0.000001094 -0.000001632 16 6 0.000000062 -0.000000701 -0.000000211 17 6 -0.000000343 0.000001986 0.000000572 18 6 0.000000179 -0.000001198 -0.000001652 19 6 0.000000085 -0.000000390 -0.000000125 20 6 -0.000000451 0.000002350 0.000000586 21 6 0.000000197 -0.000001747 0.000003980 22 6 0.000000550 -0.000002821 -0.000001944 23 6 -0.000000215 0.000001151 0.000000246 24 6 0.000000149 -0.000000500 -0.000001390 25 6 -0.000000152 0.000000353 0.000005102 26 6 0.000000303 -0.000001377 -0.000001654 27 6 -0.000000184 0.000001091 -0.000000940 28 6 0.000000169 -0.000000662 -0.000001512 29 6 -0.000000227 0.000001796 -0.000000694 30 6 -0.000000077 0.000000926 -0.000000991 31 6 -0.000000399 0.000001592 -0.000000699 32 1 0.000000275 -0.000001299 -0.000001974 33 1 0.000000218 -0.000001418 0.000001415 34 1 0.000000404 -0.000002402 0.000000991 35 1 -0.000000298 0.000002001 -0.000002383 36 1 -0.000000203 0.000001550 -0.000002721 37 1 -0.000000024 0.000000694 -0.000003972 38 1 -0.000000299 0.000001547 0.000001801 39 1 -0.000000537 0.000002905 0.000000786 40 1 0.000000246 -0.000001329 -0.000000390 41 1 -0.000000647 0.000003556 0.000000831 42 1 0.000000447 -0.000002859 0.000003538 43 1 0.000000714 -0.000003759 -0.000002163 44 1 -0.000000362 0.000001248 0.000006051 45 1 0.000000507 -0.000002608 -0.000002051 46 1 -0.000000301 0.000001767 -0.000000713 47 1 0.000000268 -0.000001372 -0.000001665 48 1 -0.000000538 0.000003027 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000021 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 71 DE= -5.23D-11 DEPred=-2.47D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00194 0.00244 0.00349 0.00510 Eigenvalues --- 0.00582 0.00976 0.01298 0.01438 0.01493 Eigenvalues --- 0.01800 0.01890 0.01961 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02160 0.02173 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02292 0.02467 Eigenvalues --- 0.02506 0.02633 0.02911 0.03875 0.04849 Eigenvalues --- 0.04857 0.04939 0.05499 0.05600 0.05685 Eigenvalues --- 0.05835 0.05908 0.06274 0.06739 0.06896 Eigenvalues --- 0.07460 0.08131 0.08648 0.09350 0.12389 Eigenvalues --- 0.14656 0.15041 0.15736 0.15975 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16008 0.16021 Eigenvalues --- 0.16032 0.16096 0.16121 0.16869 0.17266 Eigenvalues --- 0.18075 0.18734 0.20050 0.21955 0.22055 Eigenvalues --- 0.22717 0.22748 0.23378 0.23752 0.24111 Eigenvalues --- 0.24214 0.24598 0.24815 0.24961 0.25018 Eigenvalues --- 0.25096 0.25571 0.25878 0.26634 0.26751 Eigenvalues --- 0.27349 0.28455 0.29170 0.29690 0.31042 Eigenvalues --- 0.32312 0.32870 0.33530 0.34442 0.34512 Eigenvalues --- 0.34528 0.34551 0.34807 0.34984 0.35372 Eigenvalues --- 0.35395 0.35414 0.35438 0.35490 0.35552 Eigenvalues --- 0.35580 0.35624 0.35745 0.35988 0.36043 Eigenvalues --- 0.36343 0.41321 0.41900 0.42368 0.42426 Eigenvalues --- 0.42974 0.44269 0.44932 0.45486 0.46253 Eigenvalues --- 0.46611 0.47061 0.47377 0.47519 0.47739 Eigenvalues --- 0.48014 0.48781 0.49141 0.50024 0.52075 Eigenvalues --- 0.53052 0.54583 0.55829 0.56621 0.60924 Eigenvalues --- 0.64065 0.66936 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.63944141D-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: 0.66634 0.33366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 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-3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 -0.00000 0.00000 -0.00000 -3.13770 D102 0.00961 -0.00000 -0.00000 0.00000 -0.00000 0.00961 D103 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D104 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D105 3.13841 0.00000 0.00000 -0.00000 0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000011 0.000004 NO Predicted change in Energy=-3.412413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716886 2.570077 2 9 0 -3.569141 -1.124043 1.740377 3 9 0 -7.011478 -1.113603 -1.428637 4 8 0 -0.871651 0.275433 -1.264322 5 7 0 -2.122061 2.042587 0.714922 6 7 0 1.547885 -1.021102 0.236552 7 7 0 -1.813697 2.737682 -0.402166 8 7 0 -3.474235 3.765183 0.724591 9 7 0 8.648126 0.957613 -1.666372 10 6 0 -1.559276 -0.214790 -0.140721 11 6 0 -0.888226 -1.566561 0.262680 12 6 0 -1.431725 0.804093 1.016675 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806525 -2.523766 -0.929615 15 6 0 0.476514 -1.386721 0.873049 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518356 -0.256806 -1.770156 18 6 0 2.650205 -0.972069 1.061018 19 6 0 -5.304776 -1.125909 0.179658 20 6 0 -4.850681 -0.470462 -2.111012 21 6 0 -3.113218 2.666951 1.370243 22 6 0 2.403006 -1.318244 2.367223 23 6 0 -5.723125 -0.901917 -1.123822 24 6 0 3.945437 -0.566071 0.496041 25 6 0 -2.654852 3.758620 -0.352618 26 6 0 5.122845 -0.581239 1.259908 27 6 0 4.015307 -0.150124 -0.842157 28 6 0 6.332346 -0.190442 0.709806 29 6 0 5.219919 0.242405 -1.403881 30 6 0 6.388324 0.225277 -0.629183 31 6 0 7.633871 0.628842 -1.201106 32 1 0 -1.530542 -2.010857 1.029096 33 1 0 -0.372752 1.027410 1.169503 34 1 0 -1.852046 0.410579 1.942022 35 1 0 -0.151251 -2.114468 -1.699837 36 1 0 -1.797565 -2.688151 -1.360247 37 1 0 -0.407134 -3.488998 -0.607516 38 1 0 -1.065083 1.231402 -1.326232 39 1 0 -2.813444 0.072260 -2.525211 40 1 0 -5.990430 -1.464571 0.947125 41 1 0 -5.210740 -0.308480 -3.120712 42 1 0 -3.527637 2.296584 2.297589 43 1 0 3.086167 -1.357594 3.203585 44 1 0 -2.668025 4.520419 -1.120105 45 1 0 5.101843 -0.905908 2.294906 46 1 0 3.106823 -0.138621 -1.433631 47 1 0 7.236276 -0.207004 1.309241 48 1 0 5.262418 0.563520 -2.439278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081771 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334421 8.720327 3.128543 4.804533 7 N 5.937197 4.752366 6.550036 2.773704 1.351343 8 N 7.162658 4.994533 6.399300 4.786186 2.189932 9 N 9.353059 12.853048 15.797773 9.552653 11.083531 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965119 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143083 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138140 5.197245 6.608142 25 C 7.079323 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722162 12.439995 6.560459 7.724646 27 C 4.975927 8.071050 11.084323 4.923584 6.700728 28 C 6.078850 9.998656 13.545582 7.484103 8.744338 29 C 6.293703 9.434040 12.306358 6.093259 7.850775 30 C 6.767360 10.324078 13.490234 7.287878 8.805447 31 C 8.192128 11.714624 14.750394 8.513096 10.042314 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279254 3.895067 7.443584 2.595742 2.072996 34 H 3.419295 2.311739 6.348560 3.355605 2.059644 35 H 4.382080 4.949544 6.938154 2.533826 5.195792 36 H 4.783436 3.898562 5.446904 3.106340 5.176052 37 H 3.817931 4.593898 7.066406 3.849430 5.940391 38 H 5.212333 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872052 3.465963 6.136065 4.881242 2.131899 43 H 2.446991 6.818258 11.112130 6.188158 6.699278 44 H 8.012790 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691436 12.674402 7.053107 7.960828 46 H 4.906616 7.457471 10.165167 4.003544 6.059305 47 H 6.777927 10.852828 14.536726 8.520239 9.643254 48 H 7.117243 9.915332 12.429105 6.252225 8.164995 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954739 2.254490 0.000000 9 N 7.612480 10.687216 12.670863 0.000000 10 C 3.232171 2.974923 4.500668 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580224 2.428534 3.609047 10.431955 1.547242 13 C 4.673630 3.425574 4.414789 11.831374 1.535104 14 C 3.026746 5.382883 7.028795 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930301 2.577881 17 C 5.502529 3.707319 4.733086 12.227382 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227873 3.868017 20 C 6.837829 4.736625 5.279767 13.581417 3.844575 21 C 6.050858 2.198907 1.324127 12.266706 3.605853 22 C 2.315013 6.473069 7.942382 7.775020 4.817372 23 C 7.398136 5.389907 5.500542 14.501209 4.333159 24 C 2.454107 6.699939 8.594390 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718741 4.127126 26 C 3.744473 7.867232 9.648199 4.833092 6.837163 27 C 2.830262 6.519992 8.595205 4.834193 5.618912 28 C 4.879040 8.727451 10.574318 3.510996 7.937360 29 C 4.215602 7.530046 9.619183 3.511841 6.911012 30 C 5.072751 8.581192 10.565685 2.592061 7.974748 31 C 6.467488 9.712984 11.701922 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958995 2.733403 4.160834 9.456389 2.160460 34 H 4.064219 3.303346 3.920077 11.116356 2.194224 35 H 2.798591 5.290655 7.175679 9.320292 2.832340 36 H 4.064585 5.509795 6.985936 11.067871 2.767949 37 H 3.259610 6.386871 7.987788 10.143532 3.502252 38 H 3.787304 1.919166 4.053385 9.723019 1.934201 39 H 5.276738 3.551238 4.963420 11.527751 2.709451 40 H 7.584706 6.076562 5.807847 15.066010 4.730802 41 H 7.580110 5.311261 5.864856 13.992364 4.714054 42 H 6.404362 3.228132 2.152663 12.874589 4.015819 43 H 3.358992 7.333579 8.684879 7.746745 5.836997 44 H 7.093862 2.103204 2.150176 11.876332 4.960919 45 H 4.108614 8.268896 9.891112 5.633875 7.126040 46 H 2.449198 5.792111 7.950342 5.653488 4.842510 47 H 5.845615 9.669648 11.438318 3.493412 8.914269 48 H 4.844465 7.677773 9.828011 3.495098 7.240486 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573354 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703782 8.343265 6.612477 4.731475 27 C 5.222221 5.834032 7.068984 5.375117 4.122397 28 C 7.364121 7.833521 9.448039 7.687365 5.979005 29 C 6.584772 7.100630 8.339039 6.647906 5.508027 30 C 7.546806 8.012305 9.451807 7.708006 6.309100 31 C 8.921244 9.334575 10.751227 9.014041 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873535 8.608875 6.922703 4.862770 46 H 4.569125 5.243198 6.226844 4.610558 3.714439 47 H 8.303687 8.731675 10.430340 8.664093 6.875782 48 H 7.047569 7.537441 8.590381 6.974416 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823132 4.539406 4.998127 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247166 5.582476 5.079247 26 C 9.131677 9.162800 2.511226 10.497566 10.528371 27 C 8.125573 7.591353 2.482171 9.426569 8.962050 28 C 10.328411 10.158294 3.780536 11.686692 11.536703 29 C 9.446771 8.760184 3.762194 10.730755 10.120534 30 C 10.475694 9.983813 4.273635 11.798666 11.357601 31 C 11.821382 11.201802 5.702372 13.129900 12.565844 32 H 2.737748 3.855374 4.307987 3.968566 4.822491 33 H 4.139714 4.492842 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095797 5.573919 4.995644 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532974 4.634490 4.297238 5.494609 5.578276 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709091 4.802753 7.097812 4.399695 5.370545 43 H 7.580682 8.340837 2.220200 8.922205 9.592992 44 H 5.795696 4.895662 7.950364 6.365757 5.536676 45 H 9.252855 9.552691 2.745430 10.621695 10.892863 46 H 7.366162 6.634773 2.669534 8.621627 7.993174 47 H 11.257990 11.186924 4.656070 12.625306 12.564317 48 H 9.788211 8.844357 4.629661 11.017195 10.171118 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076297 8.854079 0.000000 24 C 7.812892 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632909 7.936434 0.000000 26 C 8.854132 3.027681 11.109459 1.403571 9.051364 27 C 7.977875 3.776790 9.771468 1.403093 7.746544 28 C 9.890377 4.411199 12.214858 2.425722 9.873882 29 C 9.111277 4.959017 11.006277 2.426447 8.687977 30 C 10.011932 5.219547 12.173842 2.803580 9.712880 31 C 11.236799 6.624656 13.444648 4.232337 10.787644 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651827 3.870960 34 H 2.647395 4.612493 5.109530 6.054380 4.137541 35 H 6.407855 4.868180 5.731304 4.899211 6.525042 36 H 6.153344 5.780612 4.319323 6.397742 6.581118 37 H 7.009288 4.632292 5.934587 5.357818 7.592442 38 H 3.677857 5.671856 5.127316 5.626447 3.140401 39 H 4.690079 7.285654 3.373301 7.430875 4.281888 40 H 5.052410 8.513979 2.162603 9.986602 6.332229 41 H 5.781129 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945816 5.172681 8.202878 3.150063 43 H 7.615148 1.080629 9.825361 2.948838 8.472397 44 H 3.136140 8.483324 6.223776 8.498364 1.081456 45 H 9.005974 2.731113 11.351989 2.165336 9.430457 46 H 7.377117 4.041456 8.868291 2.147004 7.039458 47 H 10.741293 5.070965 13.204120 3.408789 10.785284 48 H 9.438652 5.900824 11.160649 3.409767 8.788969 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809159 6.141690 8.077182 7.520990 8.393964 33 H 5.726912 4.968745 6.830287 6.206167 7.042077 34 H 7.078001 6.518579 8.298424 7.825346 8.634184 35 H 6.239149 4.685560 7.179505 5.872982 7.027571 36 H 7.693918 6.363920 8.753235 7.604943 8.719593 37 H 6.520966 5.546271 7.618162 6.798624 7.744324 38 H 6.947248 5.287089 7.803144 6.362814 7.553241 39 H 8.816965 7.036616 9.704629 8.113030 9.396322 40 H 11.152712 10.249100 12.390743 11.580713 12.592612 41 H 11.227075 9.504569 12.162632 10.585350 11.875643 42 H 9.175484 8.528798 10.292017 9.718039 10.544316 43 H 2.920388 4.323114 4.256625 5.323687 5.300928 44 H 9.611922 8.158318 10.322183 8.977839 10.035273 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359705 3.254422 0.000000 34 H 9.995475 2.607710 1.779207 0.000000 35 H 8.269378 3.059453 4.260701 4.746757 0.000000 36 H 9.998988 2.497797 4.715413 4.528805 1.776171 37 H 9.053547 2.474963 4.853547 4.877972 1.774253 38 H 8.720697 4.034410 2.598005 3.460426 3.488483 39 H 10.545588 4.314894 4.529923 4.582021 3.542639 40 H 13.950586 4.493967 6.149611 4.651045 6.443972 41 H 13.021041 5.801969 6.602777 6.117936 5.556879 42 H 11.815308 4.914419 3.582831 2.547754 6.843740 43 H 6.635424 5.144819 4.667961 5.394805 5.924296 44 H 11.012720 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914005 7.086201 6.709217 46 H 4.597524 5.574536 4.499265 6.023873 3.819671 47 H 2.675549 8.954858 7.709774 9.131233 8.201740 48 H 2.676028 8.049928 6.707729 8.356720 6.084916 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694186 43 H 6.815408 5.592005 6.667460 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008644 6.741308 7.464029 9.318912 11.187812 46 H 5.527976 4.924976 4.392414 6.023751 9.496639 47 H 9.741281 8.536226 8.827644 10.760013 13.291288 48 H 7.847358 7.205697 6.459273 8.091246 11.925076 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812581 4.167134 9.292796 0.000000 45 H 11.663414 9.204559 2.256695 10.073638 0.000000 46 H 8.488637 7.991764 4.794799 7.426562 4.297770 47 H 13.212229 11.095342 4.704870 11.240348 2.452714 48 H 10.531466 10.134421 6.345758 8.960424 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799338355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2436 764. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000618 -0.000003055 -0.000002155 2 9 0.000000391 -0.000002206 -0.000000499 3 9 -0.000000280 0.000001480 0.000000251 4 8 -0.000000288 0.000001473 0.000000621 5 7 0.000000108 -0.000000944 0.000002967 6 7 -0.000000019 -0.000000290 -0.000001458 7 7 -0.000000173 0.000000395 0.000003810 8 7 0.000000034 -0.000000954 0.000005302 9 7 -0.000000410 0.000002200 -0.000000560 10 6 -0.000000008 0.000000104 0.000000193 11 6 0.000000155 -0.000000383 -0.000001542 12 6 0.000000197 -0.000001274 0.000001363 13 6 -0.000000092 0.000000446 0.000000210 14 6 -0.000000125 0.000001069 -0.000002734 15 6 0.000000162 -0.000001038 -0.000001653 16 6 0.000000155 -0.000000692 -0.000000119 17 6 -0.000000364 0.000001993 0.000000542 18 6 0.000000327 -0.000001216 -0.000001553 19 6 0.000000055 -0.000000395 -0.000000130 20 6 -0.000000427 0.000002358 0.000000557 21 6 0.000000239 -0.000001774 0.000003927 22 6 0.000000516 -0.000002791 -0.000001943 23 6 -0.000000197 0.000001143 0.000000255 24 6 0.000000116 -0.000000503 -0.000001419 25 6 -0.000000186 0.000000311 0.000005170 26 6 0.000000319 -0.000001380 -0.000001658 27 6 -0.000000165 0.000001103 -0.000000933 28 6 0.000000151 -0.000000693 -0.000001457 29 6 -0.000000315 0.000001807 -0.000000710 30 6 -0.000000170 0.000000895 -0.000000943 31 6 -0.000000174 0.000001664 -0.000000799 32 1 0.000000291 -0.000001304 -0.000001979 33 1 0.000000211 -0.000001439 0.000001411 34 1 0.000000404 -0.000002391 0.000000975 35 1 -0.000000299 0.000001994 -0.000002390 36 1 -0.000000210 0.000001542 -0.000002733 37 1 -0.000000025 0.000000685 -0.000003982 38 1 -0.000000308 0.000001524 0.000001797 39 1 -0.000000532 0.000002916 0.000000784 40 1 0.000000247 -0.000001330 -0.000000378 41 1 -0.000000647 0.000003552 0.000000839 42 1 0.000000410 -0.000002877 0.000003611 43 1 0.000000722 -0.000003766 -0.000002167 44 1 -0.000000367 0.000001235 0.000006076 45 1 0.000000509 -0.000002627 -0.000002048 46 1 -0.000000311 0.000001779 -0.000000722 47 1 0.000000283 -0.000001386 -0.000001670 48 1 -0.000000528 0.000003042 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000014 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 72 DE= -9.55D-12 DEPred=-3.41D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00223 0.00257 0.00344 0.00506 Eigenvalues --- 0.00582 0.00976 0.01299 0.01443 0.01488 Eigenvalues --- 0.01800 0.01897 0.01962 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02157 0.02162 0.02173 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02292 0.02463 Eigenvalues --- 0.02505 0.02636 0.02902 0.03878 0.04832 Eigenvalues --- 0.04857 0.04929 0.05496 0.05596 0.05685 Eigenvalues --- 0.05829 0.05907 0.06264 0.06735 0.06885 Eigenvalues --- 0.07463 0.08121 0.08649 0.09349 0.12383 Eigenvalues --- 0.14549 0.14884 0.15737 0.15977 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16009 0.16023 Eigenvalues --- 0.16032 0.16097 0.16120 0.16921 0.17273 Eigenvalues --- 0.18042 0.18706 0.20168 0.21852 0.22007 Eigenvalues --- 0.22631 0.22722 0.23384 0.23731 0.24135 Eigenvalues --- 0.24196 0.24604 0.24816 0.24966 0.25020 Eigenvalues --- 0.25091 0.25581 0.25875 0.26557 0.26758 Eigenvalues --- 0.27334 0.28415 0.29252 0.29724 0.30882 Eigenvalues --- 0.32210 0.32849 0.33639 0.34441 0.34504 Eigenvalues --- 0.34529 0.34550 0.34815 0.35017 0.35379 Eigenvalues --- 0.35396 0.35422 0.35434 0.35491 0.35551 Eigenvalues --- 0.35567 0.35623 0.35729 0.35986 0.36045 Eigenvalues --- 0.36359 0.41315 0.41914 0.42243 0.42380 Eigenvalues --- 0.42973 0.44135 0.44930 0.45475 0.46258 Eigenvalues --- 0.46618 0.47066 0.47363 0.47524 0.47768 Eigenvalues --- 0.48017 0.48765 0.49093 0.49992 0.51981 Eigenvalues --- 0.53078 0.54469 0.55834 0.56655 0.61036 Eigenvalues --- 0.64105 0.66980 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.11674812D-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: 0.76709 0.23291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 -0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 -0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 -0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.171217D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716874 2.570081 2 9 0 -3.569144 -1.124047 1.740374 3 9 0 -7.011473 -1.113609 -1.428648 4 8 0 -0.871650 0.275439 -1.264317 5 7 0 -2.122068 2.042588 0.714926 6 7 0 1.547887 -1.021100 0.236553 7 7 0 -1.813701 2.737685 -0.402158 8 7 0 -3.474247 3.765180 0.724593 9 7 0 8.648130 0.957597 -1.666381 10 6 0 -1.559276 -0.214787 -0.140718 11 6 0 -0.888224 -1.566557 0.262683 12 6 0 -1.431730 0.804095 1.016680 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806522 -2.523762 -0.929612 15 6 0 0.476515 -1.386715 0.873052 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518353 -0.256803 -1.770156 18 6 0 2.650207 -0.972064 1.061019 19 6 0 -5.304776 -1.125914 0.179652 20 6 0 -4.850676 -0.470462 -2.111016 21 6 0 -3.113230 2.666947 1.370244 22 6 0 2.403007 -1.318233 2.367226 23 6 0 -5.723122 -0.901921 -1.123828 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654859 3.758621 -0.352612 26 6 0 5.122848 -0.581242 1.259905 27 6 0 4.015308 -0.150124 -0.842158 28 6 0 6.332349 -0.190449 0.709802 29 6 0 5.219921 0.242400 -1.403884 30 6 0 6.388327 0.225269 -0.629188 31 6 0 7.633875 0.628829 -1.201113 32 1 0 -1.530540 -2.010854 1.029099 33 1 0 -0.372758 1.027414 1.169510 34 1 0 -1.852052 0.410579 1.942026 35 1 0 -0.151250 -2.114462 -1.699834 36 1 0 -1.797562 -2.688149 -1.360243 37 1 0 -0.407129 -3.488993 -0.607513 38 1 0 -1.065083 1.231407 -1.326226 39 1 0 -2.813440 0.072265 -2.525210 40 1 0 -5.990430 -1.464578 0.947117 41 1 0 -5.210734 -0.308478 -3.120716 42 1 0 -3.527652 2.296578 2.297588 43 1 0 3.086168 -1.357580 3.203588 44 1 0 -2.668032 4.520421 -1.120098 45 1 0 5.101847 -0.905910 2.294904 46 1 0 3.106824 -0.138620 -1.433632 47 1 0 7.236281 -0.207013 1.309236 48 1 0 5.262419 0.563514 -2.439281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334424 8.720327 3.128543 4.804539 7 N 5.937192 4.752368 6.550037 2.773704 1.351343 8 N 7.162655 4.994532 6.399296 4.786185 2.189932 9 N 9.353059 12.853054 15.797771 9.552654 11.083546 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678125 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089022 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400787 5.655309 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836207 6.109230 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143080 5.873800 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637320 11.138140 5.197244 6.608151 25 C 7.079318 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722168 12.439996 6.560458 7.724656 27 C 4.975927 8.071054 11.084322 4.923584 6.700738 28 C 6.078851 9.998662 13.545582 7.484103 8.744350 29 C 6.293703 9.434045 12.306356 6.093260 7.850786 30 C 6.767360 10.324084 13.490233 7.287879 8.805460 31 C 8.192128 11.714630 14.750393 8.513098 10.042328 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279248 3.895068 7.443584 2.595742 2.072995 34 H 3.419293 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938149 2.533827 5.195793 36 H 4.783437 3.898557 5.446901 3.106343 5.176051 37 H 3.817935 4.593896 7.066405 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854691 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872051 3.465960 6.136058 4.881241 2.131899 43 H 2.446991 6.818263 11.112133 6.188154 6.699277 44 H 8.012784 6.391739 7.120603 4.611688 3.131301 45 H 4.435236 8.691442 12.674404 7.053106 7.960837 46 H 4.906616 7.457475 10.165165 4.003545 6.059314 47 H 6.777928 10.852835 14.536726 8.520239 9.643267 48 H 7.117243 9.915336 12.429101 6.252227 8.165007 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687230 12.670884 0.000000 10 C 3.232172 2.974924 4.500667 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431967 1.547241 13 C 4.673630 3.425575 4.414787 11.831376 1.535104 14 C 3.026743 5.382884 7.028793 10.102135 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930305 2.577881 17 C 5.502528 3.707320 4.733082 12.227381 2.548493 18 C 1.377410 5.985783 7.750071 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227875 3.868017 20 C 6.837828 4.736626 5.279762 13.581415 3.844575 21 C 6.050864 2.198907 1.324127 12.266726 3.605852 22 C 2.315013 6.473067 7.942383 7.775020 4.817371 23 C 7.398135 5.389908 5.500538 14.501208 4.333159 24 C 2.454107 6.699945 8.594400 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718758 4.127126 26 C 3.744473 7.867239 9.648212 4.833093 6.837165 27 C 2.830263 6.520000 8.595217 4.834193 5.618914 28 C 4.879040 8.727460 10.574334 3.510996 7.937363 29 C 4.215603 7.530056 9.619198 3.511841 6.911015 30 C 5.072752 8.581203 10.565702 2.592061 7.974751 31 C 6.467488 9.712996 11.701941 1.163303 9.292479 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959003 2.733402 4.160835 9.456404 2.160460 34 H 4.064225 3.303346 3.920077 11.116369 2.194224 35 H 2.798590 5.290656 7.175677 9.320287 2.832340 36 H 4.064584 5.509798 6.985934 11.067867 2.767950 37 H 3.259606 6.386872 7.987787 10.143524 3.502252 38 H 3.787305 1.919167 4.053385 9.723024 1.934201 39 H 5.276737 3.551238 4.963416 11.527748 2.709451 40 H 7.584708 6.076564 5.807845 15.066012 4.730802 41 H 7.580108 5.311261 5.864850 13.992360 4.714054 42 H 6.404369 3.228132 2.152663 12.874610 4.015817 43 H 3.358992 7.333575 8.684880 7.746745 5.836996 44 H 7.093866 2.103204 2.150176 11.876349 4.960919 45 H 4.108614 8.268902 9.891125 5.633876 7.126042 46 H 2.449199 5.792118 7.950351 5.653489 4.842512 47 H 5.845615 9.669658 11.438336 3.493412 8.914272 48 H 4.844465 7.677784 9.828027 3.495098 7.240489 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586225 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573362 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703791 8.343267 6.612474 4.731475 27 C 5.222220 5.834041 7.068984 5.375114 4.122397 28 C 7.364120 7.833531 9.448041 7.687361 5.979005 29 C 6.584771 7.100640 8.339040 6.647903 5.508027 30 C 7.546806 8.012316 9.451808 7.708002 6.309100 31 C 8.921244 9.334587 10.751229 9.014036 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948574 5.465053 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359821 6.873543 8.608877 6.922700 4.862770 46 H 4.569125 5.243206 6.226844 4.610555 3.714439 47 H 8.303687 8.731685 10.430343 8.664089 6.875782 48 H 7.047569 7.537451 8.590382 6.974412 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309821 6.823139 4.539403 4.998122 22 C 6.662066 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344960 7.247169 5.582476 5.079245 26 C 9.131680 9.162799 2.511226 10.497569 10.528370 27 C 8.125574 7.591351 2.482171 9.426570 8.962048 28 C 10.328414 10.158293 3.780536 11.686695 11.536701 29 C 9.446773 8.760182 3.762194 10.730756 10.120531 30 C 10.475697 9.983812 4.273635 11.798668 11.357599 31 C 11.821385 11.201801 5.702373 13.129902 12.565842 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791473 4.169901 5.118118 35 H 4.555167 3.846196 4.095796 5.573915 4.995640 36 H 3.354998 3.006758 5.346972 4.136714 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802747 7.097821 4.399690 5.370539 43 H 7.580685 8.340836 2.220200 8.922208 9.592992 44 H 5.795696 4.895661 7.950367 6.365758 5.536675 45 H 9.252859 9.552691 2.745430 10.621699 10.892863 46 H 7.366163 6.634771 2.669534 8.621627 7.993171 47 H 11.257994 11.186924 4.656070 12.625309 12.564317 48 H 9.788213 8.844355 4.629661 11.017195 10.171114 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076293 8.854081 0.000000 24 C 7.812903 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632908 7.936442 0.000000 26 C 8.854146 3.027681 11.109460 1.403571 9.051374 27 C 7.977887 3.776790 9.771466 1.403093 7.746553 28 C 9.890393 4.411200 12.214859 2.425722 9.873894 29 C 9.111292 4.959017 11.006275 2.426447 8.687989 30 C 10.011949 5.219547 12.173842 2.803580 9.712893 31 C 11.236818 6.624657 13.444647 4.232337 10.787660 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651837 3.870960 34 H 2.647395 4.612496 5.109530 6.054389 4.137541 35 H 6.407853 4.868181 5.731300 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632292 5.934585 5.357812 7.592442 38 H 3.677856 5.671852 5.127317 5.626448 3.140401 39 H 4.690075 7.285652 3.373301 7.430873 4.281885 40 H 5.052407 8.513983 2.162603 9.986605 6.332230 41 H 5.781124 9.439606 2.145292 9.847984 5.544022 42 H 1.081150 6.945821 5.172675 8.202891 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472395 44 H 3.136140 8.483322 6.223776 8.498371 1.081456 45 H 9.005987 2.731113 11.351991 2.165336 9.430466 46 H 7.377127 4.041456 8.868289 2.147004 7.039466 47 H 10.741310 5.070965 13.204121 3.408789 10.785297 48 H 9.438666 5.900824 11.160647 3.409767 8.788982 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077181 7.520990 8.393964 33 H 5.726922 4.968756 6.830299 6.206180 7.042090 34 H 7.078011 6.518588 8.298436 7.825357 8.634196 35 H 6.239146 4.685557 7.179501 5.872978 7.027567 36 H 7.693915 6.363918 8.753231 7.604939 8.719589 37 H 6.520960 5.546265 7.618155 6.798617 7.744317 38 H 6.947249 5.287091 7.803146 6.362818 7.553244 39 H 8.816963 7.036613 9.704626 8.113027 9.396320 40 H 11.152716 10.249102 12.390747 11.580715 12.592615 41 H 11.227073 9.504565 12.162630 10.585346 11.875639 42 H 9.175500 8.528811 10.292036 9.718055 10.544334 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611930 8.158326 10.322194 8.977851 10.035286 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359719 3.254420 0.000000 34 H 9.995487 2.607709 1.779207 0.000000 35 H 8.269374 3.059453 4.260704 4.746758 0.000000 36 H 9.998984 2.497796 4.715415 4.528804 1.776171 37 H 9.053539 2.474964 4.853548 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314896 4.529922 4.582021 3.542637 40 H 13.950589 4.493969 6.149612 4.651046 6.443968 41 H 13.021037 5.801972 6.602777 6.117936 5.556875 42 H 11.815328 4.914417 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667959 5.394808 5.924298 44 H 11.012735 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841909 5.914013 7.086211 6.709215 46 H 4.597525 5.574536 4.499275 6.023880 3.819668 47 H 2.675549 8.954857 7.709786 9.131245 8.201736 48 H 2.676028 8.049928 6.707742 8.356731 6.084912 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358828 4.694181 43 H 6.815409 5.592007 6.667455 8.346793 9.353488 44 H 7.264908 8.338174 3.664634 4.667073 7.150659 45 H 8.008641 6.741302 7.464029 9.318910 11.187817 46 H 5.527974 4.924971 4.392416 6.023748 9.496639 47 H 9.741277 8.536219 8.827647 10.760011 13.291293 48 H 7.847355 7.205690 6.459277 8.091243 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663412 9.204575 2.256695 10.073645 0.000000 46 H 8.488632 7.991775 4.794799 7.426569 4.297770 47 H 13.212227 11.095362 4.704871 11.240360 2.452714 48 H 10.531461 10.134436 6.345758 8.960436 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797830599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2495 1014. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003045 -0.000002245 2 9 0.000000397 -0.000002196 -0.000000528 3 9 -0.000000294 0.000001476 0.000000254 4 8 -0.000000283 0.000001475 0.000000609 5 7 0.000000132 -0.000000970 0.000002963 6 7 -0.000000031 -0.000000245 -0.000001544 7 7 -0.000000207 0.000000338 0.000003838 8 7 0.000000048 -0.000000910 0.000005283 9 7 -0.000000367 0.000002222 -0.000000577 10 6 -0.000000038 0.000000079 0.000000214 11 6 0.000000153 -0.000000326 -0.000001530 12 6 0.000000174 -0.000001250 0.000001390 13 6 -0.000000134 0.000000442 0.000000178 14 6 -0.000000118 0.000001062 -0.000002730 15 6 0.000000109 -0.000001132 -0.000001539 16 6 0.000000168 -0.000000692 -0.000000134 17 6 -0.000000311 0.000001980 0.000000610 18 6 0.000000380 -0.000001228 -0.000001468 19 6 0.000000115 -0.000000393 -0.000000070 20 6 -0.000000423 0.000002365 0.000000535 21 6 0.000000296 -0.000001813 0.000003938 22 6 0.000000494 -0.000002812 -0.000001933 23 6 -0.000000237 0.000001153 0.000000234 24 6 0.000000107 -0.000000494 -0.000001457 25 6 -0.000000218 0.000000357 0.000005162 26 6 0.000000360 -0.000001380 -0.000001636 27 6 -0.000000139 0.000001118 -0.000000985 28 6 0.000000184 -0.000000664 -0.000001520 29 6 -0.000000255 0.000001801 -0.000000677 30 6 -0.000000137 0.000000914 -0.000000968 31 6 -0.000000350 0.000001601 -0.000000719 32 1 0.000000291 -0.000001284 -0.000002004 33 1 0.000000192 -0.000001431 0.000001411 34 1 0.000000417 -0.000002387 0.000000961 35 1 -0.000000297 0.000001995 -0.000002393 36 1 -0.000000203 0.000001546 -0.000002728 37 1 -0.000000027 0.000000688 -0.000003980 38 1 -0.000000299 0.000001515 0.000001796 39 1 -0.000000541 0.000002901 0.000000778 40 1 0.000000230 -0.000001328 -0.000000383 41 1 -0.000000655 0.000003552 0.000000825 42 1 0.000000412 -0.000002874 0.000003618 43 1 0.000000727 -0.000003760 -0.000002172 44 1 -0.000000365 0.000001233 0.000006065 45 1 0.000000500 -0.000002624 -0.000002038 46 1 -0.000000314 0.000001771 -0.000000717 47 1 0.000000261 -0.000001378 -0.000001669 48 1 -0.000000538 0.000003035 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000025 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 73 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00227 0.00260 0.00343 0.00513 Eigenvalues --- 0.00582 0.00977 0.01300 0.01439 0.01491 Eigenvalues --- 0.01800 0.01886 0.01970 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02161 0.02173 Eigenvalues --- 0.02177 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02292 0.02466 Eigenvalues --- 0.02506 0.02628 0.02912 0.03878 0.04831 Eigenvalues --- 0.04852 0.04932 0.05496 0.05597 0.05685 Eigenvalues --- 0.05829 0.05903 0.06275 0.06735 0.06895 Eigenvalues --- 0.07459 0.08118 0.08642 0.09345 0.12381 Eigenvalues --- 0.14547 0.14924 0.15718 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16009 0.16020 Eigenvalues --- 0.16033 0.16099 0.16119 0.16880 0.17233 Eigenvalues --- 0.18051 0.18752 0.20073 0.21846 0.22006 Eigenvalues --- 0.22646 0.22718 0.23382 0.23742 0.24138 Eigenvalues --- 0.24156 0.24593 0.24788 0.24963 0.25011 Eigenvalues --- 0.25095 0.25584 0.25876 0.26613 0.26775 Eigenvalues --- 0.27328 0.28438 0.29180 0.29674 0.30953 Eigenvalues --- 0.32243 0.32835 0.33598 0.34442 0.34515 Eigenvalues --- 0.34525 0.34555 0.34812 0.35011 0.35386 Eigenvalues --- 0.35396 0.35419 0.35433 0.35487 0.35551 Eigenvalues --- 0.35571 0.35624 0.35739 0.35970 0.36037 Eigenvalues --- 0.36355 0.41299 0.41931 0.42274 0.42374 Eigenvalues --- 0.42983 0.44160 0.44938 0.45474 0.46251 Eigenvalues --- 0.46586 0.46889 0.47373 0.47534 0.47740 Eigenvalues --- 0.47998 0.48741 0.48966 0.50112 0.52020 Eigenvalues --- 0.53073 0.54503 0.55832 0.56645 0.61008 Eigenvalues --- 0.64074 0.66962 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.36596825D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.54344834D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 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0.00961 D103 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00334 D104 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D105 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.086604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716909 2.570069 2 9 0 -3.569138 -1.124042 1.740377 3 9 0 -7.011483 -1.113591 -1.428628 4 8 0 -0.871653 0.275428 -1.264327 5 7 0 -2.122053 2.042585 0.714920 6 7 0 1.547883 -1.021106 0.236549 7 7 0 -1.813691 2.737677 -0.402169 8 7 0 -3.474217 3.765188 0.724597 9 7 0 8.648120 0.957633 -1.666363 10 6 0 -1.559276 -0.214794 -0.140725 11 6 0 -0.888228 -1.566567 0.262674 12 6 0 -1.431719 0.804088 1.016671 13 6 0 -3.037260 -0.461101 -0.474549 14 6 0 -0.806529 -2.523769 -0.929623 15 6 0 0.476512 -1.386730 0.873044 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518360 -0.256804 -1.770154 18 6 0 2.650203 -0.972076 1.061016 19 6 0 -5.304778 -1.125903 0.179664 20 6 0 -4.850686 -0.470457 -2.111008 21 6 0 -3.113202 2.666954 1.370247 22 6 0 2.403004 -1.318263 2.367218 23 6 0 -5.723129 -0.901909 -1.123815 24 6 0 3.945434 -0.566072 0.496042 25 6 0 -2.654841 3.758620 -0.352617 26 6 0 5.122837 -0.581212 1.259918 27 6 0 4.015308 -0.150146 -0.842163 28 6 0 6.332337 -0.190410 0.709817 29 6 0 5.219920 0.242388 -1.403885 30 6 0 6.388320 0.225287 -0.629179 31 6 0 7.633866 0.628857 -1.201100 32 1 0 -1.530545 -2.010863 1.029089 33 1 0 -0.372745 1.027402 1.169497 34 1 0 -1.852039 0.410575 1.942019 35 1 0 -0.151253 -2.114471 -1.699844 36 1 0 -1.797569 -2.688152 -1.360256 37 1 0 -0.407140 -3.489003 -0.607526 38 1 0 -1.065083 1.231397 -1.326237 39 1 0 -2.813449 0.072260 -2.525212 40 1 0 -5.990430 -1.464562 0.947132 41 1 0 -5.210747 -0.308473 -3.120706 42 1 0 -3.527618 2.296590 2.297596 43 1 0 3.086165 -1.357622 3.203580 44 1 0 -2.668014 4.520419 -1.120104 45 1 0 5.101832 -0.905861 2.294922 46 1 0 3.106829 -0.138664 -1.433644 47 1 0 7.236263 -0.206949 1.309260 48 1 0 5.262422 0.563486 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615408 4.273546 6.297133 0.000000 5 N 5.081777 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334416 8.720327 3.128543 4.804525 7 N 5.937205 4.752365 6.550032 2.773702 1.351343 8 N 7.162664 4.994536 6.399306 4.786187 2.189932 9 N 9.353059 12.853040 15.797774 9.552649 11.083512 10 C 3.864949 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678134 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914316 4.089028 6.382716 2.819889 5.028590 15 C 1.750356 4.145908 7.838518 3.024677 4.305548 16 C 5.230216 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258181 9.978303 4.400790 5.655297 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965124 3.836212 6.109240 4.205345 1.342262 22 C 1.712383 6.008089 10.152975 5.143088 5.873800 23 C 7.497420 3.590629 1.340737 4.994266 5.001874 24 C 3.979493 7.637310 11.138140 5.197244 6.608131 25 C 7.079331 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722152 12.439993 6.560454 7.724620 27 C 4.975927 8.071048 11.084326 4.923588 6.700729 28 C 6.078851 9.998646 13.545580 7.484097 8.744312 29 C 6.293704 9.434037 12.306361 6.093261 7.850771 30 C 6.767360 10.324071 13.490234 7.287875 8.805431 31 C 8.192129 11.714617 14.750395 8.513093 10.042296 32 H 2.768074 2.334148 6.073397 3.304697 4.108409 33 H 3.279262 3.895067 7.443584 2.595742 2.072995 34 H 3.419299 2.311739 6.348559 3.355605 2.059644 35 H 4.382077 4.949546 6.938160 2.533825 5.195792 36 H 4.783433 3.898567 5.446909 3.106336 5.176052 37 H 3.817926 4.593901 7.066409 3.849428 5.940391 38 H 5.212340 4.606789 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854694 40 H 6.937719 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872055 3.465968 6.136073 4.881244 2.131899 43 H 2.446990 6.818254 11.112128 6.188164 6.699281 44 H 8.012798 6.391738 7.120602 4.611688 3.131302 45 H 4.435238 8.691424 12.674399 7.053100 7.960794 46 H 4.906616 7.457474 10.165173 4.003555 6.059321 47 H 6.777928 10.852816 14.536722 8.520231 9.643221 48 H 7.117244 9.915331 12.429109 6.252230 8.164999 6 7 8 9 10 6 N 0.000000 7 N 5.082970 0.000000 8 N 6.954731 2.254490 0.000000 9 N 7.612480 10.687200 12.670837 0.000000 10 C 3.232168 2.974922 4.500670 10.387159 0.000000 11 C 2.496566 4.452529 5.943763 10.051601 1.562155 12 C 3.580216 2.428534 3.609047 10.431941 1.547241 13 C 4.673628 3.425572 4.414793 11.831371 1.535104 14 C 3.026749 5.382880 7.028797 10.102145 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522930 4.316388 4.697889 12.930297 2.577881 17 C 5.502529 3.707316 4.733091 12.227381 2.548493 18 C 1.377410 5.985778 7.750056 6.865667 4.442676 19 C 6.853698 5.239605 5.250778 14.227870 3.868017 20 C 6.837830 4.736622 5.279773 13.581418 3.844575 21 C 6.050848 2.198906 1.324127 12.266682 3.605855 22 C 2.315013 6.473073 7.942380 7.775021 4.817373 23 C 7.398136 5.389904 5.500548 14.501208 4.333159 24 C 2.454108 6.699931 8.594375 5.395640 5.552540 25 C 6.391852 1.323749 1.353444 11.718719 4.127126 26 C 3.744474 7.867210 9.648166 4.833092 6.837155 27 C 2.830261 6.519996 8.595206 4.834193 5.618913 28 C 4.879041 8.727427 10.574283 3.510995 7.937352 29 C 4.215602 7.530046 9.619177 3.511841 6.911012 30 C 5.072752 8.581178 10.565663 2.592061 7.974743 31 C 6.467488 9.712968 11.701897 1.163303 9.292470 32 H 3.329333 4.967626 6.101913 10.939957 2.143632 33 H 2.958984 2.733404 4.160833 9.456373 2.160460 34 H 4.064210 3.303346 3.920077 11.116341 2.194224 35 H 2.798595 5.290652 7.175681 9.320296 2.832341 36 H 4.064588 5.509792 6.985940 11.067875 2.767949 37 H 3.259616 6.386869 7.987790 10.143542 3.502252 38 H 3.787302 1.919165 4.053386 9.723011 1.934201 39 H 5.276740 3.551236 4.963425 11.527752 2.709451 40 H 7.584704 6.076559 5.807851 15.066006 4.730802 41 H 7.580111 5.311258 5.864862 13.992367 4.714054 42 H 6.404352 3.228132 2.152663 12.874563 4.015822 43 H 3.358992 7.333587 8.684881 7.746747 5.836999 44 H 7.093856 2.103204 2.150176 11.876310 4.960919 45 H 4.108617 8.268865 9.891068 5.633875 7.126030 46 H 2.449196 5.792132 7.950360 5.653489 4.842516 47 H 5.845616 9.669617 11.438273 3.493412 8.914259 48 H 4.844464 7.677782 9.828017 3.495098 7.240488 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531171 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819914 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451832 5.913230 4.280115 2.220857 19 C 4.439256 4.407497 2.451854 4.839297 5.828560 20 C 4.747304 4.805848 2.442662 4.686894 6.174395 21 C 4.909168 2.534299 3.632322 6.128112 5.437427 22 C 3.914456 4.586224 6.197325 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180840 6.531312 24 C 4.941633 5.573344 7.050609 5.333502 3.584555 25 C 5.644211 3.478539 4.238768 6.574010 6.146726 26 C 6.172384 6.703762 8.343260 6.612488 4.731477 27 C 5.222219 5.834032 7.068985 5.375114 4.122397 28 C 7.364122 7.833501 9.448034 7.687375 5.979006 29 C 6.584770 7.100627 8.339040 6.647904 5.508026 30 C 7.546806 8.012293 9.451804 7.708010 6.309100 31 C 8.921244 9.334561 10.751224 9.014045 7.719610 32 H 1.094241 2.816713 2.633036 2.150308 2.107645 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829199 4.236720 3.129723 35 H 2.166750 4.187724 3.544576 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409613 2.734851 3.784895 3.750725 39 H 3.763580 3.871651 2.130677 3.648698 4.949811 40 H 5.148918 5.092490 3.427728 5.613997 6.467834 41 H 5.631539 5.712857 3.427753 5.394954 7.032609 42 H 5.102085 2.874217 3.940824 6.407428 5.623989 43 H 4.948574 5.465056 7.199217 5.796234 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982484 45 H 6.359826 6.873510 8.608868 6.922720 4.862773 46 H 4.569122 5.243209 6.226850 4.610546 3.714437 47 H 8.303689 8.731650 10.430333 8.664107 6.875784 48 H 7.047567 7.537443 8.590384 6.974409 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824830 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777046 4.309830 6.823123 4.539411 4.998133 22 C 6.662061 7.301171 1.373723 8.014505 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921362 7.806376 1.470258 9.272536 9.174834 25 C 4.909014 4.344963 7.247160 5.582477 5.079248 26 C 9.131670 9.162798 2.511226 10.497561 10.528370 27 C 8.125573 7.591357 2.482171 9.426570 8.962054 28 C 10.328404 10.158291 3.780536 11.686686 11.536701 29 C 9.446770 8.760187 3.762194 10.730755 10.120537 30 C 10.475690 9.983813 4.273635 11.798664 11.357602 31 C 11.821378 11.201801 5.702373 13.129897 12.565845 32 H 2.737747 3.855372 4.307987 3.968565 4.822489 33 H 4.139714 4.492842 3.626003 5.471877 5.749543 34 H 2.893113 4.123379 4.791458 4.169900 5.118118 35 H 4.555174 3.846203 4.095799 5.573924 4.995649 36 H 3.355008 3.006757 5.346975 4.136724 3.847509 37 H 4.532976 4.634490 4.297243 5.494612 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224093 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709099 4.802760 7.097801 4.399703 5.370554 43 H 7.580679 8.340838 2.220200 8.922202 9.592993 44 H 5.795696 4.895662 7.950360 6.365757 5.536676 45 H 9.252846 9.552687 2.745432 10.621688 10.892861 46 H 7.366166 6.634781 2.669534 8.621631 7.993181 47 H 11.257981 11.186920 4.656070 12.625298 12.564314 48 H 9.788213 8.844362 4.629661 11.017197 10.171123 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076302 8.854078 0.000000 24 C 7.812877 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632910 7.936423 0.000000 26 C 8.854101 3.027681 11.109456 1.403571 9.051336 27 C 7.977874 3.776791 9.771470 1.403093 7.746547 28 C 9.890344 4.411200 12.214855 2.425722 9.873852 29 C 9.111271 4.959019 11.006279 2.426447 8.687975 30 C 10.011911 5.219548 12.173842 2.803580 9.712861 31 C 11.236776 6.624658 13.444647 4.232337 10.787623 32 H 4.950067 4.212255 4.841749 5.688401 6.038219 33 H 3.199771 3.826417 6.132547 4.651815 3.870961 34 H 2.647395 4.612490 5.109529 6.054369 4.137541 35 H 6.407857 4.868180 5.731310 4.899215 6.525042 36 H 6.153348 5.780611 4.319327 6.397745 6.581118 37 H 7.009291 4.632291 5.934589 5.357825 7.592442 38 H 3.677858 5.671861 5.127316 5.626444 3.140401 39 H 4.690084 7.285657 3.373301 7.430877 4.281889 40 H 5.052414 8.513976 2.162603 9.986599 6.332230 41 H 5.781135 9.439608 2.145292 9.847989 5.544026 42 H 1.081150 6.945811 5.172690 8.202862 3.150063 43 H 7.615148 1.080629 9.825359 2.948840 8.472403 44 H 3.136140 8.483328 6.223775 8.498354 1.081456 45 H 9.005932 2.731113 11.351985 2.165336 9.430419 46 H 7.377132 4.041457 8.868297 2.147004 7.039479 47 H 10.741251 5.070965 13.204115 3.408790 10.785244 48 H 9.438655 5.900825 11.160653 3.409767 8.788977 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809161 6.141689 8.077184 7.520989 8.393964 33 H 5.726888 4.968743 6.830263 6.206162 7.042061 34 H 7.077980 6.518577 8.298404 7.825341 8.634171 35 H 6.239159 4.685555 7.179514 5.872979 7.027575 36 H 7.693927 6.363916 8.753244 7.604940 8.719597 37 H 6.520985 5.546266 7.618179 6.798623 7.744333 38 H 6.947237 5.287094 7.803132 6.362816 7.553235 39 H 8.816964 7.036621 9.704627 8.113035 9.396324 40 H 11.152706 10.249101 12.390737 11.580713 12.592608 41 H 11.227075 9.504574 12.162633 10.585355 11.875646 42 H 9.175451 8.528794 10.291983 9.718031 10.544293 43 H 2.920388 4.323117 4.256626 5.323689 5.300930 44 H 9.611894 8.158322 10.322153 8.977839 10.035255 45 H 1.084930 3.404841 2.130392 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359689 3.254424 0.000000 34 H 9.995461 2.607712 1.779207 0.000000 35 H 8.269382 3.059453 4.260698 4.746757 0.000000 36 H 9.998992 2.497797 4.715412 4.528807 1.776171 37 H 9.053556 2.474963 4.853546 4.877973 1.774253 38 H 8.720689 4.034410 2.598005 3.460426 3.488481 39 H 10.545589 4.314892 4.529923 4.582021 3.542641 40 H 13.950582 4.493967 6.149611 4.651045 6.443978 41 H 13.021043 5.801967 6.602777 6.117936 5.556884 42 H 11.815283 4.914424 3.582829 2.547754 6.843743 43 H 6.635426 5.144818 4.667965 5.394805 5.924294 44 H 11.012699 6.969255 4.765679 5.189724 7.119828 45 H 4.581345 6.841914 5.913974 7.086174 6.709233 46 H 4.597525 5.574533 4.499276 6.023880 3.819657 47 H 2.675549 8.954860 7.709745 9.131208 8.201752 48 H 2.676028 8.049925 6.707730 8.356720 6.084908 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987550 4.819918 0.000000 39 H 3.163701 4.706424 2.416180 0.000000 40 H 4.939767 6.139092 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772615 2.499322 4.300204 42 H 6.420327 7.186807 4.508978 5.358839 4.694195 43 H 6.815406 5.592002 6.667467 8.346799 9.353479 44 H 7.264904 8.338173 3.664634 4.667076 7.150658 45 H 8.008659 6.741335 7.464014 9.318910 11.187804 46 H 5.527964 4.924959 4.392431 6.023761 9.496642 47 H 9.741293 8.536249 8.827628 10.760011 13.291280 48 H 7.847351 7.205688 6.459280 8.091253 11.925078 41 42 43 44 45 41 H 0.000000 42 H 6.243178 0.000000 43 H 10.485040 7.610269 0.000000 44 H 5.812580 4.167134 9.292803 0.000000 45 H 11.663413 9.204515 2.256692 10.073600 0.000000 46 H 8.488644 7.991776 4.794802 7.426585 4.297770 47 H 13.212228 11.095298 4.704871 11.240308 2.452713 48 H 10.531473 10.134422 6.345761 8.960434 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739703 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800738439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3549. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1624 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3549. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000562 -0.000003168 -0.000001900 2 9 0.000000412 -0.000002231 -0.000000400 3 9 -0.000000217 0.000001485 0.000000260 4 8 -0.000000249 0.000001427 0.000000615 5 7 -0.000000011 -0.000000847 0.000002999 6 7 0.000000222 -0.000000280 -0.000001393 7 7 -0.000000042 0.000000511 0.000003677 8 7 0.000000021 -0.000001101 0.000005469 9 7 -0.000000371 0.000002212 -0.000000578 10 6 -0.000000004 0.000000157 0.000000120 11 6 0.000000073 -0.000000432 -0.000001636 12 6 0.000000213 -0.000001341 0.000001350 13 6 -0.000000018 0.000000457 0.000000248 14 6 -0.000000130 0.000001060 -0.000002749 15 6 0.000000392 -0.000000904 -0.000001734 16 6 0.000000065 -0.000000692 -0.000000174 17 6 -0.000000452 0.000001991 0.000000435 18 6 0.000000130 -0.000001249 -0.000001772 19 6 0.000000006 -0.000000396 -0.000000187 20 6 -0.000000418 0.000002349 0.000000611 21 6 0.000000104 -0.000001698 0.000003999 22 6 0.000000541 -0.000002692 -0.000002034 23 6 -0.000000186 0.000001146 0.000000265 24 6 0.000000134 -0.000000517 -0.000001341 25 6 -0.000000125 0.000000219 0.000005103 26 6 0.000000207 -0.000001399 -0.000001682 27 6 -0.000000217 0.000001084 -0.000000868 28 6 0.000000138 -0.000000710 -0.000001428 29 6 -0.000000330 0.000001814 -0.000000727 30 6 -0.000000118 0.000000910 -0.000000976 31 6 -0.000000247 0.000001637 -0.000000766 32 1 0.000000247 -0.000001312 -0.000001937 33 1 0.000000260 -0.000001443 0.000001410 34 1 0.000000386 -0.000002403 0.000001014 35 1 -0.000000293 0.000002005 -0.000002380 36 1 -0.000000208 0.000001548 -0.000002718 37 1 -0.000000025 0.000000687 -0.000003968 38 1 -0.000000343 0.000001534 0.000001826 39 1 -0.000000528 0.000002921 0.000000796 40 1 0.000000263 -0.000001329 -0.000000373 41 1 -0.000000639 0.000003550 0.000000852 42 1 0.000000443 -0.000002852 0.000003543 43 1 0.000000711 -0.000003769 -0.000002153 44 1 -0.000000365 0.000001242 0.000006072 45 1 0.000000509 -0.000002617 -0.000002080 46 1 -0.000000277 0.000001784 -0.000000709 47 1 0.000000304 -0.000001391 -0.000001659 48 1 -0.000000530 0.000003046 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001650 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 0.000000035 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 74 DE= -4.50D-11 DEPred=-3.09D-12 R= 1.46D+01 Trust test= 1.46D+01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00220 0.00242 0.00345 0.00508 Eigenvalues --- 0.00583 0.00976 0.01297 0.01444 0.01491 Eigenvalues --- 0.01800 0.01901 0.01959 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02163 0.02173 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02293 0.02464 Eigenvalues --- 0.02506 0.02642 0.02909 0.03877 0.04846 Eigenvalues --- 0.04862 0.04939 0.05497 0.05598 0.05685 Eigenvalues --- 0.05834 0.05909 0.06264 0.06737 0.06888 Eigenvalues --- 0.07464 0.08135 0.08655 0.09351 0.12387 Eigenvalues --- 0.14613 0.14949 0.15735 0.15978 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16010 0.16023 Eigenvalues --- 0.16033 0.16098 0.16120 0.16914 0.17303 Eigenvalues --- 0.18061 0.18740 0.20161 0.21857 0.21999 Eigenvalues --- 0.22659 0.22719 0.23370 0.23740 0.24140 Eigenvalues --- 0.24221 0.24604 0.24838 0.24954 0.25016 Eigenvalues --- 0.25095 0.25588 0.25877 0.26570 0.26775 Eigenvalues --- 0.27349 0.28405 0.29219 0.29709 0.30955 Eigenvalues --- 0.32326 0.32861 0.33629 0.34442 0.34508 Eigenvalues --- 0.34530 0.34551 0.34813 0.35010 0.35367 Eigenvalues --- 0.35395 0.35415 0.35440 0.35492 0.35554 Eigenvalues --- 0.35572 0.35626 0.35708 0.35988 0.36045 Eigenvalues --- 0.36353 0.41328 0.41930 0.42353 0.42389 Eigenvalues --- 0.42975 0.44199 0.44934 0.45497 0.46261 Eigenvalues --- 0.46620 0.47110 0.47374 0.47520 0.47739 Eigenvalues --- 0.48006 0.48767 0.49193 0.50023 0.52046 Eigenvalues --- 0.53065 0.54586 0.55848 0.56643 0.60975 Eigenvalues --- 0.64091 0.66946 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.44829238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28055 0.71945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 -0.00000 1.79340 A8 1.79159 0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89638 0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 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2.07346 0.00000 0.00000 -0.00000 0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 -0.00000 -0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A80 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 -0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 -0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 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0.00000 0.00574 D25 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 -0.00000 0.00000 0.00704 D27 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 -0.00000 0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 -0.00000 0.00000 -0.00000 1.24954 D32 -2.98549 -0.00000 -0.00000 0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 -0.00000 0.00000 -0.00000 -2.99048 D34 -0.82066 -0.00000 -0.00000 0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 -0.00000 0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00000 0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 -0.00000 0.00000 -0.00000 -2.93748 D38 -0.88932 -0.00000 -0.00000 0.00000 -0.00000 -0.88932 D39 1.15858 0.00000 0.00000 -0.00000 0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 -0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 -0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 -0.00000 0.00000 -3.07387 D43 1.12469 0.00000 0.00000 -0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 -0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 -0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 -0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 -0.00000 0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 -0.00000 0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 -0.00000 0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 -0.00000 0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 -0.00000 0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 -0.00000 0.00000 -0.00000 2.16047 D54 1.12736 0.00000 -0.00000 0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 -0.00000 0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 -0.00000 0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 -0.00000 0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 -0.00000 0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 -0.00000 0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 -0.00000 0.00000 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-0.00000 0.00313 D79 0.00214 -0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D83 3.13220 0.00000 -0.00000 0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D89 -3.06629 0.00000 0.00002 0.00000 0.00003 -3.06626 D90 0.07586 0.00000 0.00002 0.00000 0.00003 0.07588 D91 0.07834 0.00000 0.00002 0.00000 0.00003 0.07837 D92 -3.06270 0.00000 0.00002 0.00000 0.00003 -3.06267 D93 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D95 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D98 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 -0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D105 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 -0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 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=-5.016014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716897 2.570075 2 9 0 -3.569140 -1.124039 1.740378 3 9 0 -7.011480 -1.113598 -1.428632 4 8 0 -0.871652 0.275428 -1.264326 5 7 0 -2.122056 2.042587 0.714918 6 7 0 1.547884 -1.021104 0.236552 7 7 0 -1.813692 2.737679 -0.402171 8 7 0 -3.474224 3.765186 0.724588 9 7 0 8.648121 0.957628 -1.666367 10 6 0 -1.559276 -0.214792 -0.140723 11 6 0 -0.888227 -1.566564 0.262679 12 6 0 -1.431721 0.804091 1.016672 13 6 0 -3.037260 -0.461102 -0.474548 14 6 0 -0.806527 -2.523770 -0.929615 15 6 0 0.476512 -1.386725 0.873048 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518357 -0.256808 -1.770155 18 6 0 2.650204 -0.972073 1.061018 19 6 0 -5.304777 -1.125905 0.179662 20 6 0 -4.850683 -0.470462 -2.111010 21 6 0 -3.113210 2.666954 1.370240 22 6 0 2.403005 -1.318253 2.367222 23 6 0 -5.723127 -0.901914 -1.123818 24 6 0 3.945435 -0.566072 0.496042 25 6 0 -2.654844 3.758619 -0.352623 26 6 0 5.122843 -0.581239 1.259909 27 6 0 4.015304 -0.150121 -0.842155 28 6 0 6.332343 -0.190438 0.709808 29 6 0 5.219916 0.242412 -1.403878 30 6 0 6.388321 0.225285 -0.629180 31 6 0 7.633867 0.628853 -1.201102 32 1 0 -1.530544 -2.010859 1.029095 33 1 0 -0.372748 1.027407 1.169498 34 1 0 -1.852042 0.410579 1.942020 35 1 0 -0.151253 -2.114473 -1.699838 36 1 0 -1.797567 -2.688154 -1.360248 37 1 0 -0.407138 -3.489002 -0.607516 38 1 0 -1.065082 1.231397 -1.326236 39 1 0 -2.813446 0.072256 -2.525212 40 1 0 -5.990430 -1.464564 0.947130 41 1 0 -5.210743 -0.308480 -3.120709 42 1 0 -3.527628 2.296590 2.297588 43 1 0 3.086167 -1.357606 3.203584 44 1 0 -2.668017 4.520417 -1.120111 45 1 0 5.101842 -0.905910 2.294906 46 1 0 3.106820 -0.138619 -1.433630 47 1 0 7.236273 -0.206999 1.309243 48 1 0 5.262414 0.563529 -2.439274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081775 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334418 8.720327 3.128542 4.804528 7 N 5.937203 4.752366 6.550035 2.773703 1.351343 8 N 7.162663 4.994534 6.399302 4.786186 2.189932 9 N 9.353059 12.853043 15.797772 9.552649 11.083517 10 C 3.864949 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678133 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089027 6.382714 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024676 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258184 9.978303 4.400789 5.655300 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965123 3.836210 6.109236 4.205344 1.342262 22 C 1.712383 6.008092 10.152976 5.143086 5.873800 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637312 11.138140 5.197244 6.608135 25 C 7.079328 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722159 12.439995 6.560458 7.724639 27 C 4.975927 8.071046 11.084323 4.923581 6.700718 28 C 6.078851 9.998652 13.545581 7.484101 8.744328 29 C 6.293703 9.434036 12.306357 6.093255 7.850763 30 C 6.767360 10.324074 13.490233 7.287875 8.805435 31 C 8.192128 11.714619 14.750393 8.513093 10.042301 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279260 3.895067 7.443584 2.595742 2.072995 34 H 3.419299 2.311739 6.348560 3.355605 2.059644 35 H 4.382077 4.949545 6.938157 2.533825 5.195792 36 H 4.783434 3.898565 5.446907 3.106339 5.176052 37 H 3.817927 4.593900 7.066408 3.849429 5.940391 38 H 5.212337 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937722 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872056 3.465964 6.136067 4.881243 2.131899 43 H 2.446991 6.818257 11.112130 6.188161 6.699280 44 H 8.012796 6.391738 7.120603 4.611688 3.131302 45 H 4.435237 8.691433 12.674401 7.053107 7.960823 46 H 4.906616 7.457468 10.165167 4.003541 6.059295 47 H 6.777928 10.852825 14.536725 8.520237 9.643245 48 H 7.117243 9.915328 12.429104 6.252221 8.164982 6 7 8 9 10 6 N 0.000000 7 N 5.082972 0.000000 8 N 6.954734 2.254490 0.000000 9 N 7.612480 10.687202 12.670845 0.000000 10 C 3.232168 2.974923 4.500669 10.387160 0.000000 11 C 2.496566 4.452529 5.943762 10.051601 1.562155 12 C 3.580219 2.428534 3.609047 10.431945 1.547241 13 C 4.673628 3.425573 4.414791 11.831371 1.535104 14 C 3.026747 5.382882 7.028795 10.102144 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522930 4.316389 4.697886 12.930298 2.577881 17 C 5.502528 3.707319 4.733088 12.227380 2.548493 18 C 1.377410 5.985778 7.750060 6.865667 4.442676 19 C 6.853698 5.239607 5.250775 14.227870 3.868017 20 C 6.837829 4.736624 5.279770 13.581416 3.844575 21 C 6.050852 2.198907 1.324127 12.266689 3.605854 22 C 2.315013 6.473071 7.942382 7.775020 4.817373 23 C 7.398135 5.389906 5.500544 14.501207 4.333159 24 C 2.454108 6.699933 8.594381 5.395639 5.552541 25 C 6.391854 1.323749 1.353444 11.718724 4.127126 26 C 3.744473 7.867226 9.648189 4.833092 6.837161 27 C 2.830262 6.519982 8.595193 4.834193 5.618908 28 C 4.879040 8.727442 10.574306 3.510995 7.937357 29 C 4.215602 7.530034 9.619168 3.511840 6.911008 30 C 5.072752 8.581181 10.565670 2.592061 7.974744 31 C 6.467488 9.712971 11.701904 1.163303 9.292471 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958988 2.733403 4.160834 9.456378 2.160460 34 H 4.064214 3.303346 3.920077 11.116346 2.194224 35 H 2.798593 5.290654 7.175679 9.320295 2.832341 36 H 4.064587 5.509794 6.985937 11.067874 2.767949 37 H 3.259613 6.386871 7.987789 10.143540 3.502252 38 H 3.787302 1.919166 4.053386 9.723011 1.934201 39 H 5.276738 3.551237 4.963422 11.527749 2.709451 40 H 7.584705 6.076561 5.807848 15.066007 4.730802 41 H 7.580110 5.311261 5.864858 13.992364 4.714054 42 H 6.404356 3.228132 2.152663 12.874572 4.015820 43 H 3.358992 7.333583 8.684881 7.746745 5.836998 44 H 7.093857 2.103204 2.150176 11.876314 4.960919 45 H 4.108615 8.268892 9.891105 5.633875 7.126039 46 H 2.449198 5.792101 7.950330 5.653489 4.842506 47 H 5.845615 9.669640 11.438306 3.493412 8.914266 48 H 4.844465 7.677759 9.827994 3.495098 7.240481 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531171 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451835 5.913231 4.280114 2.220856 19 C 4.439255 4.407497 2.451854 4.839295 5.828561 20 C 4.747304 4.805848 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632320 6.128110 5.437428 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180838 6.531313 24 C 4.941633 5.573348 7.050609 5.333501 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172382 6.703776 8.343264 6.612479 4.731476 27 C 5.222220 5.834024 7.068981 5.375120 4.122397 28 C 7.364121 7.833514 9.448037 7.687367 5.979005 29 C 6.584771 7.100621 8.339037 6.647910 5.508027 30 C 7.546806 8.012297 9.451804 7.708009 6.309100 31 C 8.921244 9.334566 10.751224 9.014044 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129724 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613995 6.467835 41 H 5.631540 5.712858 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940820 6.407425 5.623990 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359822 6.873532 8.608874 6.922705 4.862771 46 H 4.569124 5.243189 6.226841 4.610561 3.714439 47 H 8.303687 8.731668 10.430339 8.664096 6.875783 48 H 7.047569 7.537431 8.590378 6.974420 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824829 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777043 4.309827 6.823127 4.539408 4.998129 22 C 6.662063 7.301170 1.373723 8.014507 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806375 1.470258 9.272537 9.174833 25 C 4.909014 4.344963 7.247162 5.582477 5.079248 26 C 9.131675 9.162800 2.511226 10.497565 10.528371 27 C 8.125570 7.591352 2.482171 9.426568 8.962050 28 C 10.328408 10.158293 3.780536 11.686690 11.536702 29 C 9.446768 8.760183 3.762194 10.730753 10.120533 30 C 10.475691 9.983812 4.273635 11.798664 11.357600 31 C 11.821379 11.201800 5.702373 13.129897 12.565843 32 H 2.737748 3.855373 4.307987 3.968566 4.822490 33 H 4.139714 4.492842 3.626007 5.471877 5.749543 34 H 2.893114 4.123379 4.791462 4.169900 5.118118 35 H 4.555172 3.846201 4.095798 5.573921 4.995646 36 H 3.355005 3.006757 5.346974 4.136722 3.847508 37 H 4.532975 4.634490 4.297240 5.494611 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709094 4.802755 7.097807 4.399698 5.370548 43 H 7.580681 8.340838 2.220200 8.922204 9.592993 44 H 5.795696 4.895663 7.950361 6.365758 5.536677 45 H 9.252853 9.552691 2.745431 10.621694 10.892863 46 H 7.366160 6.634772 2.669534 8.621625 7.993174 47 H 11.257987 11.186924 4.656070 12.625304 12.564317 48 H 9.788208 8.844355 4.629661 11.017193 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076299 8.854079 0.000000 24 C 7.812883 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632910 7.936427 0.000000 26 C 8.854123 3.027681 11.109458 1.403571 9.051356 27 C 7.977864 3.776790 9.771467 1.403093 7.746532 28 C 9.890365 4.411200 12.214857 2.425722 9.873871 29 C 9.111263 4.959018 11.006276 2.426447 8.687963 30 C 10.011918 5.219547 12.173841 2.803580 9.712866 31 C 11.236784 6.624657 13.444646 4.232337 10.787628 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826417 6.132547 4.651819 3.870960 34 H 2.647395 4.612492 5.109530 6.054374 4.137541 35 H 6.407855 4.868179 5.731307 4.899213 6.525042 36 H 6.153345 5.780611 4.319325 6.397744 6.581118 37 H 7.009289 4.632291 5.934588 5.357822 7.592442 38 H 3.677857 5.671858 5.127316 5.626444 3.140401 39 H 4.690081 7.285656 3.373301 7.430875 4.281889 40 H 5.052411 8.513978 2.162603 9.986601 6.332230 41 H 5.781131 9.439608 2.145292 9.847987 5.544025 42 H 1.081150 6.945815 5.172684 8.202869 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472400 44 H 3.136140 8.483326 6.223776 8.498357 1.081456 45 H 9.005967 2.731113 11.351989 2.165336 9.430452 46 H 7.377106 4.041456 8.868290 2.147004 7.039447 47 H 10.741281 5.070965 13.204119 3.408789 10.785274 48 H 9.438636 5.900824 11.160647 3.409767 8.788952 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718823 2.452913 2.453083 1.428757 32 H 6.809160 6.141690 8.077182 7.520991 8.393964 33 H 5.726905 4.968734 6.830279 6.206156 7.042066 34 H 7.077995 6.518571 8.298417 7.825337 8.634175 35 H 6.239150 4.685562 7.179507 5.872985 7.027574 36 H 7.693919 6.363922 8.753237 7.604945 8.719596 37 H 6.520970 5.546276 7.618167 6.798630 7.744330 38 H 6.947245 5.287083 7.803139 6.362808 7.553235 39 H 8.816965 7.036615 9.704628 8.113029 9.396321 40 H 11.152710 10.249098 12.390741 11.580711 12.592609 41 H 11.227075 9.504569 12.162633 10.585350 11.875643 42 H 9.175474 8.528786 10.292005 9.718025 10.544302 43 H 2.920389 4.323115 4.256625 5.323687 5.300929 44 H 9.611914 8.158306 10.322172 8.977825 10.035259 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359694 3.254423 0.000000 34 H 9.995465 2.607711 1.779207 0.000000 35 H 8.269381 3.059453 4.260699 4.746757 0.000000 36 H 9.998991 2.497797 4.715413 4.528806 1.776171 37 H 9.053554 2.474963 4.853546 4.877972 1.774253 38 H 8.720690 4.034410 2.598005 3.460426 3.488482 39 H 10.545587 4.314893 4.529923 4.582021 3.542640 40 H 13.950583 4.493967 6.149611 4.651045 6.443975 41 H 13.021040 5.801968 6.602777 6.117936 5.556881 42 H 11.815293 4.914421 3.582831 2.547754 6.843741 43 H 6.635424 5.144819 4.667963 5.394806 5.924295 44 H 11.012703 6.969254 4.765678 5.189723 7.119828 45 H 4.581345 6.841911 5.914000 7.086196 6.709218 46 H 4.597525 5.574536 4.499254 6.023865 3.819674 47 H 2.675549 8.954858 7.709766 9.131226 8.201742 48 H 2.676028 8.049928 6.707717 8.356710 6.084920 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939764 6.139090 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420323 7.186804 4.508976 5.358835 4.694189 43 H 6.815407 5.592003 6.667464 8.346797 9.353482 44 H 7.264906 8.338173 3.664634 4.667076 7.150658 45 H 8.008645 6.741311 7.464028 9.318913 11.187810 46 H 5.527978 4.924981 4.392408 6.023751 9.496637 47 H 9.741283 8.536231 8.827640 10.760013 13.291286 48 H 7.847361 7.205704 6.459265 8.091245 11.925074 41 42 43 44 45 41 H 0.000000 42 H 6.243173 0.000000 43 H 10.485040 7.610273 0.000000 44 H 5.812581 4.167134 9.292799 0.000000 45 H 11.663414 9.204551 2.256695 10.073633 0.000000 46 H 8.488637 7.991754 4.794800 7.426551 4.297770 47 H 13.212229 11.095330 4.704871 11.240338 2.452714 48 H 10.531466 10.134406 6.345759 8.960406 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800756344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 324. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2832 2538. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000577 -0.000003089 -0.000002026 2 9 0.000000405 -0.000002218 -0.000000447 3 9 -0.000000255 0.000001482 0.000000254 4 8 -0.000000261 0.000001459 0.000000624 5 7 0.000000056 -0.000000889 0.000003000 6 7 0.000000111 -0.000000264 -0.000001401 7 7 -0.000000137 0.000000423 0.000003703 8 7 0.000000046 -0.000001046 0.000005391 9 7 -0.000000432 0.000002196 -0.000000551 10 6 -0.000000021 0.000000111 0.000000164 11 6 0.000000102 -0.000000393 -0.000001600 12 6 0.000000211 -0.000001314 0.000001350 13 6 -0.000000057 0.000000458 0.000000213 14 6 -0.000000130 0.000001063 -0.000002742 15 6 0.000000298 -0.000001012 -0.000001697 16 6 0.000000116 -0.000000696 -0.000000142 17 6 -0.000000400 0.000001992 0.000000499 18 6 0.000000236 -0.000001204 -0.000001663 19 6 0.000000024 -0.000000394 -0.000000162 20 6 -0.000000426 0.000002353 0.000000586 21 6 0.000000164 -0.000001724 0.000003961 22 6 0.000000536 -0.000002772 -0.000002012 23 6 -0.000000185 0.000001149 0.000000259 24 6 0.000000130 -0.000000510 -0.000001377 25 6 -0.000000147 0.000000293 0.000005151 26 6 0.000000216 -0.000001382 -0.000001688 27 6 -0.000000210 0.000001068 -0.000000867 28 6 0.000000114 -0.000000727 -0.000001338 29 6 -0.000000402 0.000001792 -0.000000761 30 6 -0.000000202 0.000000887 -0.000000944 31 6 -0.000000021 0.000001711 -0.000000868 32 1 0.000000269 -0.000001309 -0.000001957 33 1 0.000000236 -0.000001435 0.000001412 34 1 0.000000389 -0.000002405 0.000001005 35 1 -0.000000295 0.000002002 -0.000002384 36 1 -0.000000211 0.000001547 -0.000002724 37 1 -0.000000025 0.000000687 -0.000003975 38 1 -0.000000323 0.000001534 0.000001808 39 1 -0.000000531 0.000002914 0.000000790 40 1 0.000000257 -0.000001330 -0.000000373 41 1 -0.000000644 0.000003552 0.000000846 42 1 0.000000428 -0.000002862 0.000003576 43 1 0.000000717 -0.000003770 -0.000002167 44 1 -0.000000368 0.000001240 0.000006072 45 1 0.000000517 -0.000002599 -0.000002061 46 1 -0.000000280 0.000001763 -0.000000719 47 1 0.000000316 -0.000001361 -0.000001659 48 1 -0.000000511 0.000003033 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 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 0.000000223 RMS 0.000000029 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 75 DE= 3.41D-11 DEPred=-5.02D-12 R=-6.80D+00 Trust test=-6.80D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00196 0.00249 0.00347 0.00511 Eigenvalues --- 0.00579 0.00976 0.01300 0.01438 0.01492 Eigenvalues --- 0.01800 0.01885 0.01967 0.02053 0.02066 Eigenvalues --- 0.02124 0.02134 0.02158 0.02160 0.02173 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02293 0.02467 Eigenvalues --- 0.02506 0.02632 0.02911 0.03875 0.04848 Eigenvalues --- 0.04889 0.04947 0.05497 0.05597 0.05685 Eigenvalues --- 0.05842 0.05910 0.06279 0.06736 0.06894 Eigenvalues --- 0.07471 0.08114 0.08646 0.09349 0.12377 Eigenvalues --- 0.14559 0.14931 0.15706 0.15976 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16019 Eigenvalues --- 0.16033 0.16096 0.16121 0.16871 0.17227 Eigenvalues --- 0.18073 0.18740 0.20150 0.21871 0.22008 Eigenvalues --- 0.22647 0.22715 0.23371 0.23735 0.24124 Eigenvalues --- 0.24201 0.24595 0.24820 0.24959 0.25013 Eigenvalues --- 0.25094 0.25587 0.25876 0.26573 0.26769 Eigenvalues --- 0.27330 0.28445 0.29212 0.29702 0.30954 Eigenvalues --- 0.32285 0.32840 0.33617 0.34442 0.34511 Eigenvalues --- 0.34531 0.34553 0.34811 0.34994 0.35373 Eigenvalues --- 0.35396 0.35417 0.35432 0.35492 0.35555 Eigenvalues --- 0.35572 0.35627 0.35725 0.35980 0.36040 Eigenvalues --- 0.36359 0.41257 0.41877 0.42294 0.42377 Eigenvalues --- 0.42972 0.44177 0.44935 0.45484 0.46276 Eigenvalues --- 0.46620 0.47026 0.47363 0.47522 0.47728 Eigenvalues --- 0.48007 0.48773 0.49081 0.50071 0.51992 Eigenvalues --- 0.53074 0.54556 0.55836 0.56641 0.60949 Eigenvalues --- 0.64055 0.66974 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.30195505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29863 0.70137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 -0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.639465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716872 2.570079 2 9 0 -3.569144 -1.124052 1.740371 3 9 0 -7.011472 -1.113607 -1.428652 4 8 0 -0.871650 0.275445 -1.264314 5 7 0 -2.122072 2.042587 0.714933 6 7 0 1.547888 -1.021099 0.236551 7 7 0 -1.813704 2.737688 -0.402149 8 7 0 -3.474254 3.765176 0.724604 9 7 0 8.648134 0.957584 -1.666384 10 6 0 -1.559277 -0.214784 -0.140717 11 6 0 -0.888223 -1.566556 0.262680 12 6 0 -1.431731 0.804094 1.016683 13 6 0 -3.037258 -0.461098 -0.474549 14 6 0 -0.806521 -2.523757 -0.929618 15 6 0 0.476516 -1.386713 0.873049 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518352 -0.256798 -1.770157 18 6 0 2.650207 -0.972063 1.061018 19 6 0 -5.304775 -1.125916 0.179649 20 6 0 -4.850676 -0.470456 -2.111018 21 6 0 -3.113236 2.666942 1.370252 22 6 0 2.403007 -1.318232 2.367224 23 6 0 -5.723121 -0.901919 -1.123831 24 6 0 3.945440 -0.566071 0.496039 25 6 0 -2.654865 3.758622 -0.352600 26 6 0 5.122845 -0.581217 1.259912 27 6 0 4.015315 -0.150152 -0.842168 28 6 0 6.332346 -0.190427 0.709808 29 6 0 5.219929 0.242369 -1.403894 30 6 0 6.388330 0.225263 -0.629191 31 6 0 7.633879 0.628820 -1.201116 32 1 0 -1.530539 -2.010856 1.029095 33 1 0 -0.372760 1.027414 1.169515 34 1 0 -1.852054 0.410575 1.942028 35 1 0 -0.151249 -2.114455 -1.699839 36 1 0 -1.797561 -2.688144 -1.360249 37 1 0 -0.407126 -3.488988 -0.607522 38 1 0 -1.065084 1.231414 -1.326220 39 1 0 -2.813439 0.072274 -2.525209 40 1 0 -5.990429 -1.464583 0.947112 41 1 0 -5.210733 -0.308470 -3.120717 42 1 0 -3.527658 2.296568 2.297594 43 1 0 3.086168 -1.357581 3.203587 44 1 0 -2.668038 4.520425 -1.120083 45 1 0 5.101839 -0.905861 2.294918 46 1 0 3.106835 -0.138666 -1.433647 47 1 0 7.236274 -0.206971 1.309248 48 1 0 5.262431 0.563461 -2.439298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081762 3.629482 6.201835 2.933218 0.000000 6 N 2.562414 5.334425 8.720327 3.128544 4.804542 7 N 5.937188 4.752368 6.550036 2.773705 1.351343 8 N 7.162650 4.994531 6.399292 4.786184 2.189932 9 N 9.353059 12.853057 15.797773 9.552658 11.083557 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678121 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089022 6.382709 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024673 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400787 5.655310 19 C 6.536403 2.334154 2.345122 4.868412 4.522780 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836206 6.109227 4.205342 1.342262 22 C 1.712383 6.008097 10.152978 5.143079 5.873798 23 C 7.497423 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637322 11.138140 5.197245 6.608155 25 C 7.079314 5.390449 6.623936 4.017910 2.090041 26 C 4.703976 8.722166 12.439995 6.560454 7.724646 27 C 4.975927 8.071060 11.084324 4.923593 6.700760 28 C 6.078851 9.998661 13.545581 7.484101 8.744344 29 C 6.293704 9.434051 12.306359 6.093268 7.850808 30 C 6.767360 10.324086 13.490234 7.287881 8.805468 31 C 8.192129 11.714633 14.750394 8.513101 10.042338 32 H 2.768076 2.334148 6.073402 3.304698 4.108407 33 H 3.279244 3.895068 7.443584 2.595741 2.072996 34 H 3.419289 2.311741 6.348560 3.355604 2.059644 35 H 4.382084 4.949540 6.938148 2.533827 5.195793 36 H 4.783439 3.898556 5.446900 3.106344 5.176051 37 H 3.817938 4.593896 7.066405 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937726 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457060 42 H 5.872047 3.465958 6.136055 4.881241 2.131899 43 H 2.446990 6.818263 11.112133 6.188153 6.699276 44 H 8.012781 6.391738 7.120601 4.611688 3.131301 45 H 4.435237 8.691437 12.674401 7.053098 7.960815 46 H 4.906617 7.457484 10.165169 4.003561 6.059350 47 H 6.777928 10.852832 14.536724 8.520234 9.643254 48 H 7.117244 9.915344 12.429106 6.252239 8.165039 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687242 12.670900 0.000000 10 C 3.232174 2.974925 4.500667 10.387172 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431975 1.547241 13 C 4.673631 3.425575 4.414785 11.831379 1.535104 14 C 3.026742 5.382885 7.028792 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697881 12.930307 2.577881 17 C 5.502529 3.707320 4.733080 12.227383 2.548493 18 C 1.377410 5.985785 7.750073 6.865667 4.442679 19 C 6.853701 5.239609 5.250768 14.227877 3.868017 20 C 6.837829 4.736625 5.279760 13.581416 3.844575 21 C 6.050868 2.198907 1.324127 12.266739 3.605851 22 C 2.315013 6.473065 7.942382 7.775021 4.817370 23 C 7.398136 5.389908 5.500535 14.501210 4.333159 24 C 2.454107 6.699949 8.594405 5.395640 5.552546 25 C 6.391867 1.323749 1.353444 11.718773 4.127126 26 C 3.744474 7.867229 9.648201 4.833093 6.837162 27 C 2.830262 6.520024 8.595243 4.834193 5.618922 28 C 4.879040 8.727454 10.574328 3.510996 7.937361 29 C 4.215602 7.530081 9.619225 3.511841 6.911023 30 C 5.072751 8.581212 10.565714 2.592061 7.974754 31 C 6.467488 9.713007 11.701955 1.163303 9.292482 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959006 2.733402 4.160835 9.456412 2.160460 34 H 4.064227 3.303346 3.920077 11.116375 2.194224 35 H 2.798589 5.290657 7.175677 9.320284 2.832340 36 H 4.064583 5.509799 6.985933 11.067863 2.767950 37 H 3.259604 6.386873 7.987786 10.143517 3.502252 38 H 3.787307 1.919167 4.053385 9.723030 1.934201 39 H 5.276737 3.551238 4.963414 11.527750 2.709451 40 H 7.584708 6.076563 5.807842 15.066015 4.730801 41 H 7.580108 5.311261 5.864848 13.992361 4.714054 42 H 6.404372 3.228132 2.152663 12.874623 4.015816 43 H 3.358992 7.333574 8.684879 7.746746 5.836995 44 H 7.093869 2.103204 2.150176 11.876365 4.960919 45 H 4.108616 8.268879 9.891099 5.633875 7.126035 46 H 2.449197 5.792159 7.950393 5.653489 4.842526 47 H 5.845615 9.669643 11.438320 3.493412 8.914268 48 H 4.844464 7.677821 9.828068 3.495099 7.240500 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451844 5.913232 4.280112 2.220856 19 C 4.439256 4.407497 2.451854 4.839289 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437430 22 C 3.914456 4.586223 6.197325 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180833 6.531313 24 C 4.941632 5.573365 7.050613 5.333495 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172382 6.703783 8.343265 6.612479 4.731476 27 C 5.222219 5.834057 7.068990 5.375105 4.122397 28 C 7.364121 7.833527 9.448040 7.687364 5.979005 29 C 6.584770 7.100656 8.339046 6.647893 5.508026 30 C 7.546805 8.012322 9.451810 7.707999 6.309100 31 C 8.921244 9.334594 10.751232 9.014033 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613989 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940812 6.407419 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359823 6.873527 8.608871 6.922711 4.862771 46 H 4.569122 5.243233 6.226854 4.610537 3.714438 47 H 8.303687 8.731675 10.430339 8.664096 6.875783 48 H 7.047567 7.537474 8.590390 6.974398 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309819 6.823141 4.539400 4.998120 22 C 6.662065 7.301168 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806375 1.470258 9.272541 9.174832 25 C 4.909012 4.344960 7.247171 5.582475 5.079244 26 C 9.131678 9.162797 2.511226 10.497568 10.528369 27 C 8.125580 7.591356 2.482171 9.426574 8.962051 28 C 10.328413 10.158292 3.780536 11.686694 11.536700 29 C 9.446778 8.760187 3.762194 10.730760 10.120535 30 C 10.475699 9.983814 4.273635 11.798670 11.357600 31 C 11.821388 11.201803 5.702373 13.129904 12.565843 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749542 34 H 2.893114 4.123379 4.791473 4.169901 5.118118 35 H 4.555166 3.846195 4.095797 5.573914 4.995639 36 H 3.354998 3.006758 5.346972 4.136713 3.847506 37 H 4.532972 4.634491 4.297235 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148590 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709084 4.802745 7.097823 4.399686 5.370536 43 H 7.580684 8.340835 2.220200 8.922208 9.592992 44 H 5.795695 4.895661 7.950369 6.365757 5.536674 45 H 9.252854 9.552686 2.745431 10.621695 10.892860 46 H 7.366172 6.634779 2.669534 8.621633 7.993177 47 H 11.257991 11.186921 4.656070 12.625306 12.564314 48 H 9.788220 8.844362 4.629661 11.017201 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076290 8.854080 0.000000 24 C 7.812908 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632906 7.936447 0.000000 26 C 8.854136 3.027681 11.109458 1.403571 9.051363 27 C 7.977910 3.776790 9.771470 1.403093 7.746579 28 C 9.890387 4.411200 12.214858 2.425722 9.873888 29 C 9.111316 4.959018 11.006279 2.426447 8.688017 30 C 10.011959 5.219548 12.173843 2.803580 9.712904 31 C 11.236830 6.624657 13.444649 4.232337 10.787673 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826414 6.132546 4.651840 3.870960 34 H 2.647395 4.612494 5.109530 6.054391 4.137541 35 H 6.407853 4.868183 5.731299 4.899208 6.525042 36 H 6.153339 5.780613 4.319319 6.397739 6.581119 37 H 7.009286 4.632294 5.934585 5.357810 7.592442 38 H 3.677856 5.671850 5.127317 5.626450 3.140401 39 H 4.690074 7.285651 3.373301 7.430873 4.281885 40 H 5.052404 8.513983 2.162603 9.986606 6.332228 41 H 5.781122 9.439605 2.145292 9.847984 5.544021 42 H 1.081150 6.945820 5.172672 8.202896 3.150063 43 H 7.615150 1.080629 9.825362 2.948839 8.472394 44 H 3.136140 8.483320 6.223774 8.498376 1.081456 45 H 9.005963 2.731112 11.351988 2.165336 9.430441 46 H 7.377165 4.041457 8.868295 2.147004 7.039510 47 H 10.741296 5.070965 13.204118 3.408789 10.785281 48 H 9.438702 5.900825 11.160652 3.409767 8.789024 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141688 8.077182 7.520989 8.393963 33 H 5.726913 4.968776 6.830294 6.206199 7.042097 34 H 7.078004 6.518602 8.298432 7.825371 8.634201 35 H 6.239152 4.685546 7.179505 5.872968 7.027565 36 H 7.693920 6.363909 8.753235 7.604931 8.719587 37 H 6.520968 5.546249 7.618160 6.798602 7.744311 38 H 6.947242 5.287106 7.803142 6.362832 7.553249 39 H 8.816961 7.036618 9.704625 8.113032 9.396321 40 H 11.152714 10.249106 12.390746 11.580719 12.592616 41 H 11.227071 9.504568 12.162628 10.585349 11.875640 42 H 9.175491 8.528833 10.292031 9.718077 10.544344 43 H 2.920388 4.323116 4.256625 5.323688 5.300929 44 H 9.611919 8.158354 10.322187 8.977880 10.035297 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359727 3.254420 0.000000 34 H 9.995494 2.607708 1.779207 0.000000 35 H 8.269371 3.059453 4.260704 4.746758 0.000000 36 H 9.998981 2.497796 4.715415 4.528804 1.776171 37 H 9.053533 2.474964 4.853549 4.877972 1.774253 38 H 8.720707 4.034410 2.598003 3.460425 3.488484 39 H 10.545588 4.314897 4.529922 4.582021 3.542637 40 H 13.950591 4.493969 6.149611 4.651046 6.443967 41 H 13.021038 5.801973 6.602776 6.117936 5.556874 42 H 11.815340 4.914415 3.582834 2.547754 6.843737 43 H 6.635425 5.144819 4.667958 5.394806 5.924299 44 H 11.012749 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841912 5.913994 7.086195 6.709227 46 H 4.597525 5.574533 4.499308 6.023904 3.819648 47 H 2.675550 8.954858 7.709775 9.131236 8.201744 48 H 2.676028 8.049925 6.707769 8.356751 6.084897 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939753 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420313 7.186799 4.508975 5.358827 4.694178 43 H 6.815409 5.592007 6.667454 8.346793 9.353488 44 H 7.264908 8.338174 3.664635 4.667073 7.150658 45 H 8.008651 6.741321 7.464016 9.318906 11.187813 46 H 5.527958 4.924943 4.392444 6.023757 9.496646 47 H 9.741283 8.536229 8.827638 10.760008 13.291290 48 H 7.847342 7.205667 6.459300 8.091250 11.925083 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610277 0.000000 44 H 5.812578 4.167134 9.292791 0.000000 45 H 11.663409 9.204552 2.256692 10.073619 0.000000 46 H 8.488637 7.991810 4.794801 7.426615 4.297770 47 H 13.212224 11.095349 4.704870 11.240343 2.452713 48 H 10.531465 10.134470 6.345760 8.960482 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796823471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2427 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3050 1945. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000580 -0.000003071 -0.000002174 2 9 0.000000404 -0.000002193 -0.000000534 3 9 -0.000000263 0.000001475 0.000000267 4 8 -0.000000270 0.000001448 0.000000620 5 7 0.000000190 -0.000001073 0.000002982 6 7 0.000000145 -0.000000232 -0.000001414 7 7 -0.000000210 0.000000395 0.000003796 8 7 0.000000065 -0.000000913 0.000005249 9 7 -0.000000346 0.000002235 -0.000000590 10 6 -0.000000010 0.000000084 0.000000159 11 6 0.000000050 -0.000000327 -0.000001564 12 6 0.000000171 -0.000001237 0.000001399 13 6 -0.000000096 0.000000459 0.000000165 14 6 -0.000000104 0.000001042 -0.000002738 15 6 0.000000176 -0.000001125 -0.000001613 16 6 0.000000086 -0.000000735 -0.000000056 17 6 -0.000000348 0.000001983 0.000000553 18 6 0.000000184 -0.000001239 -0.000001639 19 6 0.000000164 -0.000000388 -0.000000048 20 6 -0.000000456 0.000002351 0.000000573 21 6 0.000000243 -0.000001729 0.000003939 22 6 0.000000617 -0.000002779 -0.000001967 23 6 -0.000000245 0.000001171 0.000000146 24 6 0.000000137 -0.000000499 -0.000001397 25 6 -0.000000243 0.000000357 0.000005193 26 6 0.000000287 -0.000001389 -0.000001663 27 6 -0.000000167 0.000001101 -0.000000929 28 6 0.000000188 -0.000000705 -0.000001405 29 6 -0.000000334 0.000001803 -0.000000728 30 6 -0.000000151 0.000000913 -0.000000988 31 6 -0.000000297 0.000001613 -0.000000732 32 1 0.000000267 -0.000001277 -0.000001983 33 1 0.000000211 -0.000001428 0.000001414 34 1 0.000000398 -0.000002411 0.000000996 35 1 -0.000000288 0.000002011 -0.000002397 36 1 -0.000000204 0.000001556 -0.000002720 37 1 -0.000000030 0.000000700 -0.000003969 38 1 -0.000000308 0.000001525 0.000001797 39 1 -0.000000529 0.000002901 0.000000792 40 1 0.000000223 -0.000001331 -0.000000386 41 1 -0.000000648 0.000003552 0.000000835 42 1 0.000000410 -0.000002895 0.000003625 43 1 0.000000705 -0.000003753 -0.000002169 44 1 -0.000000358 0.000001219 0.000006074 45 1 0.000000523 -0.000002620 -0.000002061 46 1 -0.000000284 0.000001785 -0.000000707 47 1 0.000000288 -0.000001380 -0.000001677 48 1 -0.000000524 0.000003050 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 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 76 DE= -4.09D-11 DEPred=-7.64D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00227 0.00270 0.00341 0.00510 Eigenvalues --- 0.00580 0.00976 0.01295 0.01443 0.01487 Eigenvalues --- 0.01800 0.01894 0.01965 0.02053 0.02066 Eigenvalues --- 0.02124 0.02133 0.02157 0.02162 0.02174 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02293 0.02461 Eigenvalues --- 0.02505 0.02634 0.02905 0.03878 0.04833 Eigenvalues --- 0.04858 0.04930 0.05495 0.05596 0.05685 Eigenvalues --- 0.05833 0.05906 0.06260 0.06734 0.06886 Eigenvalues --- 0.07473 0.08109 0.08648 0.09348 0.12378 Eigenvalues --- 0.14457 0.14848 0.15726 0.15977 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16008 0.16024 Eigenvalues --- 0.16034 0.16097 0.16121 0.16906 0.17259 Eigenvalues --- 0.18042 0.18717 0.20172 0.21753 0.22003 Eigenvalues --- 0.22602 0.22721 0.23381 0.23741 0.24135 Eigenvalues --- 0.24183 0.24590 0.24828 0.24966 0.25022 Eigenvalues --- 0.25093 0.25597 0.25876 0.26570 0.26778 Eigenvalues --- 0.27324 0.28387 0.29237 0.29705 0.30840 Eigenvalues --- 0.32250 0.32843 0.33661 0.34442 0.34503 Eigenvalues --- 0.34530 0.34552 0.34818 0.35003 0.35382 Eigenvalues --- 0.35396 0.35421 0.35433 0.35494 0.35553 Eigenvalues --- 0.35565 0.35626 0.35714 0.35978 0.36037 Eigenvalues --- 0.36368 0.41286 0.41890 0.42211 0.42378 Eigenvalues --- 0.42973 0.44094 0.44923 0.45482 0.46275 Eigenvalues --- 0.46620 0.47063 0.47372 0.47518 0.47731 Eigenvalues --- 0.48005 0.48763 0.49057 0.50021 0.52001 Eigenvalues --- 0.53071 0.54498 0.55837 0.56649 0.61008 Eigenvalues --- 0.64120 0.66978 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.75171274D-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: 0.73322 0.26678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 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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=-2.318481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716892 2.570074 2 9 0 -3.569141 -1.124045 1.740376 3 9 0 -7.011478 -1.113600 -1.428637 4 8 0 -0.871652 0.275434 -1.264322 5 7 0 -2.122060 2.042586 0.714924 6 7 0 1.547885 -1.021103 0.236551 7 7 0 -1.813696 2.737682 -0.402163 8 7 0 -3.474232 3.765183 0.724596 9 7 0 8.648125 0.957614 -1.666371 10 6 0 -1.559276 -0.214790 -0.140722 11 6 0 -0.888226 -1.566562 0.262678 12 6 0 -1.431724 0.804091 1.016675 13 6 0 -3.037259 -0.461101 -0.474549 14 6 0 -0.806526 -2.523765 -0.929619 15 6 0 0.476513 -1.386723 0.873047 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518357 -0.256803 -1.770155 18 6 0 2.650205 -0.972070 1.061017 19 6 0 -5.304777 -1.125908 0.179658 20 6 0 -4.850682 -0.470459 -2.111012 21 6 0 -3.113216 2.666950 1.370246 22 6 0 2.403005 -1.318248 2.367222 23 6 0 -5.723126 -0.901915 -1.123821 24 6 0 3.945437 -0.566072 0.496041 25 6 0 -2.654850 3.758620 -0.352613 26 6 0 5.122842 -0.581224 1.259912 27 6 0 4.015309 -0.150139 -0.842162 28 6 0 6.332342 -0.190426 0.709811 29 6 0 5.219922 0.242390 -1.403885 30 6 0 6.388324 0.225278 -0.629183 31 6 0 7.633871 0.628843 -1.201106 32 1 0 -1.530543 -2.010859 1.029093 33 1 0 -0.372751 1.027408 1.169504 34 1 0 -1.852045 0.410576 1.942022 35 1 0 -0.151252 -2.114466 -1.699840 36 1 0 -1.797566 -2.688150 -1.360251 37 1 0 -0.407135 -3.488998 -0.607521 38 1 0 -1.065083 1.231403 -1.326231 39 1 0 -2.813445 0.072263 -2.525211 40 1 0 -5.990430 -1.464571 0.947125 41 1 0 -5.210741 -0.308474 -3.120711 42 1 0 -3.527635 2.296583 2.297593 43 1 0 3.086166 -1.357601 3.203584 44 1 0 -2.668023 4.520421 -1.120099 45 1 0 5.101838 -0.905879 2.294915 46 1 0 3.106828 -0.138648 -1.433640 47 1 0 7.236271 -0.206975 1.309250 48 1 0 5.262422 0.563493 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081771 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804532 7 N 5.937198 4.752366 6.550035 2.773703 1.351343 8 N 7.162659 4.994534 6.399301 4.786186 2.189932 9 N 9.353059 12.853047 15.797773 9.552652 11.083530 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965119 3.836209 6.109235 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143084 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138140 5.197244 6.608141 25 C 7.079324 5.390450 6.623939 4.017910 2.090042 26 C 4.703976 8.722159 12.439994 6.560456 7.724636 27 C 4.975927 8.071051 11.084325 4.923588 6.700736 28 C 6.078851 9.998654 13.545581 7.484100 8.744329 29 C 6.293703 9.434042 12.306359 6.093261 7.850781 30 C 6.767360 10.324078 13.490234 7.287877 8.805445 31 C 8.192128 11.714623 14.750394 8.513096 10.042312 32 H 2.768075 2.334147 6.073399 3.304698 4.108408 33 H 3.279255 3.895067 7.443584 2.595742 2.072996 34 H 3.419295 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938155 2.533826 5.195792 36 H 4.783435 3.898562 5.446905 3.106340 5.176052 37 H 3.817931 4.593898 7.066407 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937722 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465964 6.136065 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188159 6.699278 44 H 8.012791 6.391738 7.120603 4.611688 3.131301 45 H 4.435237 8.691432 12.674400 7.053102 7.960812 46 H 4.906616 7.457475 10.165170 4.003552 6.059322 47 H 6.777928 10.852824 14.536724 8.520234 9.643241 48 H 7.117244 9.915335 12.429107 6.252230 8.165007 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687215 12.670861 0.000000 10 C 3.232170 2.974923 4.500669 10.387164 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580223 2.428534 3.609047 10.431954 1.547241 13 C 4.673630 3.425574 4.414790 11.831374 1.535104 14 C 3.026746 5.382882 7.028795 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697886 12.930301 2.577881 17 C 5.502529 3.707319 4.733087 12.227382 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239608 5.250774 14.227873 3.868017 20 C 6.837829 4.736624 5.279768 13.581417 3.844575 21 C 6.050856 2.198907 1.324127 12.266704 3.605853 22 C 2.315013 6.473069 7.942381 7.775021 4.817372 23 C 7.398136 5.389907 5.500543 14.501209 4.333159 24 C 2.454107 6.699937 8.594387 5.395640 5.552543 25 C 6.391858 1.323749 1.353444 11.718739 4.127126 26 C 3.744474 7.867222 9.648186 4.833093 6.837160 27 C 2.830262 6.520000 8.595214 4.834193 5.618914 28 C 4.879040 8.727441 10.574307 3.510996 7.937357 29 C 4.215602 7.530053 9.619190 3.511841 6.911014 30 C 5.072752 8.581191 10.565683 2.592061 7.974747 31 C 6.467488 9.712982 11.701919 1.163303 9.292475 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958993 2.733403 4.160834 9.456388 2.160460 34 H 4.064218 3.303346 3.920077 11.116355 2.194224 35 H 2.798592 5.290655 7.175679 9.320292 2.832340 36 H 4.064586 5.509795 6.985937 11.067871 2.767949 37 H 3.259611 6.386871 7.987788 10.143533 3.502252 38 H 3.787304 1.919166 4.053385 9.723018 1.934201 39 H 5.276739 3.551237 4.963420 11.527751 2.709451 40 H 7.584706 6.076562 5.807848 15.066009 4.730802 41 H 7.580110 5.311260 5.864856 13.992365 4.714054 42 H 6.404361 3.228132 2.152663 12.874587 4.015820 43 H 3.358992 7.333580 8.684879 7.746746 5.836997 44 H 7.093861 2.103204 2.150176 11.876330 4.960919 45 H 4.108616 8.268879 9.891092 5.633875 7.126035 46 H 2.449197 5.792130 7.950360 5.653489 4.842516 47 H 5.845615 9.669634 11.438301 3.493412 8.914265 48 H 4.844464 7.677787 9.828026 3.495099 7.240490 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451837 5.913231 4.280114 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573353 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172383 6.703775 8.343263 6.612482 4.731476 27 C 5.222220 5.834038 7.068986 5.375113 4.122397 28 C 7.364121 7.833515 9.448037 7.687369 5.979005 29 C 6.584771 7.100635 8.339041 6.647903 5.508026 30 C 7.546806 8.012304 9.451806 7.708006 6.309100 31 C 8.921244 9.334574 10.751227 9.014041 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940819 6.407424 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359824 6.873523 8.608871 6.922711 4.862771 46 H 4.569123 5.243210 6.226848 4.610548 3.714438 47 H 8.303688 8.731665 10.430337 8.664099 6.875783 48 H 7.047568 7.537450 8.590384 6.974410 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823131 4.539406 4.998127 22 C 6.662063 7.301170 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806376 1.470258 9.272538 9.174833 25 C 4.909014 4.344962 7.247164 5.582477 5.079247 26 C 9.131674 9.162798 2.511226 10.497565 10.528370 27 C 8.125574 7.591355 2.482171 9.426571 8.962052 28 C 10.328409 10.158292 3.780536 11.686690 11.536701 29 C 9.446772 8.760186 3.762194 10.730756 10.120535 30 C 10.475693 9.983813 4.273635 11.798666 11.357601 31 C 11.821382 11.201802 5.702373 13.129900 12.565844 32 H 2.737748 3.855374 4.307987 3.968566 4.822491 33 H 4.139714 4.492841 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791465 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355003 3.006758 5.346974 4.136719 3.847508 37 H 4.532974 4.634490 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802753 7.097810 4.399696 5.370546 43 H 7.580682 8.340837 2.220200 8.922204 9.592992 44 H 5.795696 4.895662 7.950363 6.365758 5.536676 45 H 9.252851 9.552688 2.745431 10.621693 10.892861 46 H 7.366166 6.634777 2.669534 8.621630 7.993177 47 H 11.257987 11.186922 4.656070 12.625303 12.564315 48 H 9.788214 8.844360 4.629661 11.017197 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076297 8.854079 0.000000 24 C 7.812890 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632909 7.936432 0.000000 26 C 8.854121 3.027681 11.109457 1.403571 9.051352 27 C 7.977883 3.776790 9.771469 1.403093 7.746552 28 C 9.890366 4.411200 12.214857 2.425722 9.873871 29 C 9.111284 4.959018 11.006278 2.426447 8.687985 30 C 10.011930 5.219548 12.173842 2.803580 9.712877 31 C 11.236797 6.624657 13.444648 4.232337 10.787642 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651825 3.870960 34 H 2.647395 4.612492 5.109530 6.054379 4.137541 35 H 6.407855 4.868181 5.731305 4.899212 6.525042 36 H 6.153344 5.780612 4.319324 6.397743 6.581118 37 H 7.009289 4.632292 5.934587 5.357819 7.592442 38 H 3.677857 5.671856 5.127316 5.626446 3.140401 39 H 4.690080 7.285655 3.373301 7.430876 4.281888 40 H 5.052410 8.513979 2.162603 9.986602 6.332230 41 H 5.781129 9.439607 2.145292 9.847987 5.544024 42 H 1.081150 6.945815 5.172682 8.202876 3.150063 43 H 7.615148 1.080629 9.825361 2.948839 8.472398 44 H 3.136140 8.483324 6.223776 8.498362 1.081456 45 H 9.005956 2.731112 11.351987 2.165336 9.430438 46 H 7.377134 4.041456 8.868294 2.147004 7.039478 47 H 10.741277 5.070965 13.204118 3.408790 10.785268 48 H 9.438664 5.900825 11.160651 3.409767 8.788984 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077183 7.520990 8.393964 33 H 5.726903 4.968751 6.830280 6.206173 7.042075 34 H 7.077994 6.518584 8.298419 7.825350 8.634183 35 H 6.239153 4.685555 7.179508 5.872978 7.027571 36 H 7.693922 6.363916 8.753238 7.604939 8.719593 37 H 6.520974 5.546264 7.618168 6.798619 7.744325 38 H 6.947242 5.287094 7.803138 6.362819 7.553240 39 H 8.816964 7.036618 9.704627 8.113032 9.396322 40 H 11.152710 10.249102 12.390741 11.580714 12.592612 41 H 11.227074 9.504570 12.162632 10.585352 11.875643 42 H 9.175473 8.528805 10.292007 9.718045 10.544314 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611910 8.158327 10.322171 8.977848 10.035271 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359704 3.254422 0.000000 34 H 9.995474 2.607710 1.779207 0.000000 35 H 8.269378 3.059453 4.260701 4.746757 0.000000 36 H 9.998988 2.497797 4.715413 4.528806 1.776171 37 H 9.053548 2.474963 4.853547 4.877972 1.774253 38 H 8.720696 4.034410 2.598005 3.460426 3.488483 39 H 10.545589 4.314894 4.529923 4.582021 3.542639 40 H 13.950586 4.493967 6.149611 4.651045 6.443973 41 H 13.021041 5.801969 6.602777 6.117936 5.556880 42 H 11.815306 4.914420 3.582831 2.547754 6.843741 43 H 6.635425 5.144818 4.667961 5.394805 5.924296 44 H 11.012718 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841912 5.913990 7.086189 6.709225 46 H 4.597525 5.574534 4.499279 6.023883 3.819660 47 H 2.675550 8.954859 7.709763 9.131224 8.201746 48 H 2.676028 8.049926 6.707739 8.356728 6.084909 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706426 2.416180 0.000000 40 H 4.939761 6.139089 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358833 4.694187 43 H 6.815407 5.592005 6.667461 8.346796 9.353483 44 H 7.264906 8.338173 3.664634 4.667075 7.150659 45 H 8.008651 6.741321 7.464019 9.318909 11.187809 46 H 5.527967 4.924962 4.392427 6.023756 9.496642 47 H 9.741286 8.536236 8.827636 10.760011 13.291286 48 H 7.847352 7.205687 6.459282 8.091249 11.925078 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812580 4.167134 9.292797 0.000000 45 H 11.663412 9.204541 2.256693 10.073618 0.000000 46 H 8.488640 7.991780 4.794801 7.426582 4.297770 47 H 13.212227 11.095327 4.704870 11.240331 2.452714 48 H 10.531468 10.134433 6.345760 8.960440 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799173418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1451 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2567 2086. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000549 -0.000003090 -0.000002015 2 9 0.000000377 -0.000002204 -0.000000549 3 9 -0.000000254 0.000001475 0.000000259 4 8 -0.000000283 0.000001459 0.000000631 5 7 0.000000277 -0.000000974 0.000002788 6 7 0.000000164 -0.000000293 -0.000001350 7 7 -0.000000232 0.000000457 0.000003868 8 7 0.000000046 -0.000000864 0.000005162 9 7 -0.000000362 0.000002213 -0.000000584 10 6 0.000000035 0.000000148 0.000000125 11 6 0.000000121 -0.000000408 -0.000001570 12 6 0.000000166 -0.000001218 0.000001368 13 6 -0.000000057 0.000000460 0.000000189 14 6 -0.000000123 0.000001045 -0.000002745 15 6 0.000000293 -0.000000994 -0.000001720 16 6 0.000000148 -0.000000735 0.000000059 17 6 -0.000000427 0.000002001 0.000000447 18 6 0.000000187 -0.000001209 -0.000001684 19 6 0.000000052 -0.000000400 -0.000000133 20 6 -0.000000424 0.000002354 0.000000589 21 6 0.000000156 -0.000001773 0.000004001 22 6 0.000000593 -0.000002740 -0.000002061 23 6 -0.000000203 0.000001164 0.000000169 24 6 0.000000083 -0.000000513 -0.000001389 25 6 -0.000000173 0.000000225 0.000005244 26 6 0.000000213 -0.000001378 -0.000001696 27 6 -0.000000171 0.000001074 -0.000000854 28 6 0.000000159 -0.000000705 -0.000001393 29 6 -0.000000374 0.000001790 -0.000000733 30 6 -0.000000153 0.000000900 -0.000000981 31 6 -0.000000220 0.000001649 -0.000000770 32 1 0.000000262 -0.000001308 -0.000001956 33 1 0.000000231 -0.000001448 0.000001414 34 1 0.000000380 -0.000002424 0.000001019 35 1 -0.000000291 0.000002010 -0.000002389 36 1 -0.000000220 0.000001547 -0.000002729 37 1 -0.000000026 0.000000692 -0.000003974 38 1 -0.000000325 0.000001514 0.000001814 39 1 -0.000000524 0.000002921 0.000000801 40 1 0.000000243 -0.000001339 -0.000000369 41 1 -0.000000639 0.000003552 0.000000861 42 1 0.000000374 -0.000002909 0.000003674 43 1 0.000000702 -0.000003766 -0.000002162 44 1 -0.000000364 0.000001220 0.000006096 45 1 0.000000522 -0.000002608 -0.000002051 46 1 -0.000000273 0.000001774 -0.000000714 47 1 0.000000300 -0.000001374 -0.000001667 48 1 -0.000000513 0.000003031 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001649 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 0.000000034 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 77 DE= 4.91D-11 DEPred=-2.32D-12 R=-2.12D+01 Trust test=-2.12D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00178 0.00243 0.00347 0.00508 Eigenvalues --- 0.00580 0.00977 0.01297 0.01441 0.01491 Eigenvalues --- 0.01801 0.01902 0.01966 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02162 0.02173 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02294 0.02464 Eigenvalues --- 0.02506 0.02645 0.02916 0.03878 0.04854 Eigenvalues --- 0.04893 0.04964 0.05498 0.05600 0.05686 Eigenvalues --- 0.05845 0.05917 0.06271 0.06739 0.06893 Eigenvalues --- 0.07472 0.08141 0.08659 0.09359 0.12376 Eigenvalues --- 0.14637 0.14972 0.15759 0.15975 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16007 0.16025 Eigenvalues --- 0.16035 0.16099 0.16124 0.16913 0.17317 Eigenvalues --- 0.18071 0.18791 0.20198 0.21922 0.22025 Eigenvalues --- 0.22686 0.22719 0.23405 0.23757 0.24124 Eigenvalues --- 0.24229 0.24615 0.24812 0.24968 0.25020 Eigenvalues --- 0.25100 0.25594 0.25877 0.26625 0.26813 Eigenvalues --- 0.27357 0.28448 0.29237 0.29737 0.30986 Eigenvalues --- 0.32329 0.32891 0.33656 0.34443 0.34514 Eigenvalues --- 0.34531 0.34553 0.34815 0.34990 0.35386 Eigenvalues --- 0.35397 0.35430 0.35444 0.35511 0.35559 Eigenvalues --- 0.35575 0.35636 0.35719 0.35949 0.36038 Eigenvalues --- 0.36360 0.41288 0.41874 0.42360 0.42401 Eigenvalues --- 0.42975 0.44261 0.44894 0.45493 0.46266 Eigenvalues --- 0.46629 0.47292 0.47378 0.47509 0.47744 Eigenvalues --- 0.48025 0.48769 0.49369 0.50075 0.52090 Eigenvalues --- 0.53082 0.54549 0.55854 0.56702 0.61086 Eigenvalues --- 0.64096 0.66990 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.82521196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39742 0.60258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 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1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 -0.00000 0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 -0.00000 0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 0.00000 2.20619 A48 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 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2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 0.00000 -0.00000 0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 0.00000 2.09087 A79 2.09984 0.00000 -0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 -0.00000 0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 A85 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 -0.00000 0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 -0.00000 0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 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0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 -0.00000 -0.00000 -0.00000 -3.13771 D102 0.00961 -0.00000 -0.00000 0.00000 -0.00000 0.00961 D103 0.00334 -0.00000 -0.00000 0.00000 -0.00000 0.00334 D104 -3.13253 -0.00000 -0.00000 0.00000 0.00000 -3.13253 D105 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 -0.00000 0.00000 -0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.087386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716872 2.570080 2 9 0 -3.569144 -1.124053 1.740371 3 9 0 -7.011472 -1.113608 -1.428652 4 8 0 -0.871650 0.275444 -1.264314 5 7 0 -2.122071 2.042587 0.714933 6 7 0 1.547888 -1.021100 0.236551 7 7 0 -1.813703 2.737688 -0.402150 8 7 0 -3.474251 3.765178 0.724602 9 7 0 8.648133 0.957587 -1.666384 10 6 0 -1.559277 -0.214785 -0.140717 11 6 0 -0.888224 -1.566556 0.262681 12 6 0 -1.431732 0.804093 1.016683 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806521 -2.523758 -0.929616 15 6 0 0.476515 -1.386714 0.873050 16 6 0 -3.968857 -0.899543 0.467970 17 6 0 -3.518352 -0.256798 -1.770156 18 6 0 2.650207 -0.972063 1.061018 19 6 0 -5.304775 -1.125917 0.179648 20 6 0 -4.850676 -0.470457 -2.111018 21 6 0 -3.113234 2.666944 1.370251 22 6 0 2.403007 -1.318232 2.367225 23 6 0 -5.723121 -0.901920 -1.123831 24 6 0 3.945440 -0.566071 0.496039 25 6 0 -2.654862 3.758622 -0.352602 26 6 0 5.122845 -0.581220 1.259911 27 6 0 4.015314 -0.150148 -0.842167 28 6 0 6.332347 -0.190429 0.709807 29 6 0 5.219927 0.242373 -1.403893 30 6 0 6.388329 0.225264 -0.629191 31 6 0 7.633878 0.628822 -1.201116 32 1 0 -1.530539 -2.010855 1.029096 33 1 0 -0.372761 1.027413 1.169516 34 1 0 -1.852055 0.410575 1.942028 35 1 0 -0.151250 -2.114456 -1.699838 36 1 0 -1.797561 -2.688145 -1.360248 37 1 0 -0.407127 -3.488989 -0.607520 38 1 0 -1.065084 1.231413 -1.326220 39 1 0 -2.813440 0.072274 -2.525208 40 1 0 -5.990429 -1.464584 0.947112 41 1 0 -5.210733 -0.308470 -3.120717 42 1 0 -3.527658 2.296571 2.297593 43 1 0 3.086168 -1.357580 3.203587 44 1 0 -2.668034 4.520425 -1.120085 45 1 0 5.101840 -0.905868 2.294916 46 1 0 3.106833 -0.138660 -1.433645 47 1 0 7.236275 -0.206977 1.309246 48 1 0 5.262429 0.563469 -2.439296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081763 3.629484 6.201836 2.933217 0.000000 6 N 2.562413 5.334425 8.720327 3.128544 4.804542 7 N 5.937188 4.752369 6.550038 2.773704 1.351343 8 N 7.162651 4.994534 6.399296 4.786184 2.189932 9 N 9.353059 12.853057 15.797772 9.552657 11.083555 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386763 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419935 2.919054 14 C 3.914323 4.089021 6.382709 2.819893 5.028590 15 C 1.750357 4.145913 7.838519 3.024672 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400786 5.655310 19 C 6.536404 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836209 6.109229 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143078 5.873798 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138140 5.197244 6.608154 25 C 7.079314 5.390451 6.623939 4.017909 2.090042 26 C 4.703976 8.722166 12.439995 6.560454 7.724647 27 C 4.975927 8.071059 11.084324 4.923591 6.700756 28 C 6.078851 9.998662 13.545581 7.484100 8.744345 29 C 6.293704 9.434050 12.306358 6.093266 7.850804 30 C 6.767360 10.324086 13.490233 7.287880 8.805466 31 C 8.192129 11.714632 14.750393 8.513100 10.042336 32 H 2.768076 2.334147 6.073401 3.304698 4.108406 33 H 3.279243 3.895068 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949540 6.938148 2.533827 5.195793 36 H 4.783438 3.898555 5.446900 3.106345 5.176051 37 H 3.817938 4.593895 7.066404 3.849431 5.940391 38 H 5.212325 4.606791 6.392899 0.977305 2.437525 39 H 6.470056 4.494158 4.498025 2.324151 3.854690 40 H 6.937726 2.570573 2.609591 5.841233 5.226697 41 H 8.360620 5.195206 2.598845 4.755505 5.457060 42 H 5.872048 3.465961 6.136056 4.881241 2.131900 43 H 2.446991 6.818263 11.112133 6.188152 6.699275 44 H 8.012780 6.391741 7.120604 4.611687 3.131301 45 H 4.435237 8.691438 12.674401 7.053099 7.960818 46 H 4.906616 7.457482 10.165168 4.003558 6.059344 47 H 6.777928 10.852832 14.536724 8.520234 9.643255 48 H 7.117244 9.915343 12.429105 6.252237 8.165034 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687238 12.670895 0.000000 10 C 3.232173 2.974924 4.500667 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431974 1.547241 13 C 4.673631 3.425575 4.414787 11.831378 1.535104 14 C 3.026742 5.382884 7.028793 10.102132 2.553499 15 C 1.298708 4.886913 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697884 12.930307 2.577881 17 C 5.502529 3.707320 4.733081 12.227382 2.548493 18 C 1.377410 5.985783 7.750072 6.865667 4.442679 19 C 6.853701 5.239611 5.250771 14.227877 3.868017 20 C 6.837828 4.736626 5.279761 13.581415 3.844575 21 C 6.050867 2.198907 1.324127 12.266736 3.605852 22 C 2.315013 6.473064 7.942382 7.775021 4.817370 23 C 7.398136 5.389909 5.500538 14.501209 4.333159 24 C 2.454107 6.699947 8.594404 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718768 4.127126 26 C 3.744473 7.867229 9.648202 4.833093 6.837162 27 C 2.830262 6.520019 8.595238 4.834193 5.618921 28 C 4.879040 8.727453 10.574328 3.510996 7.937361 29 C 4.215602 7.530075 9.619220 3.511841 6.911021 30 C 5.072751 8.581209 10.565710 2.592061 7.974753 31 C 6.467488 9.713004 11.701951 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959006 2.733402 4.160835 9.456412 2.160460 34 H 4.064229 3.303346 3.920077 11.116376 2.194224 35 H 2.798589 5.290656 7.175677 9.320284 2.832340 36 H 4.064583 5.509798 6.985933 11.067864 2.767950 37 H 3.259604 6.386872 7.987787 10.143518 3.502252 38 H 3.787306 1.919167 4.053384 9.723028 1.934201 39 H 5.276737 3.551237 4.963414 11.527749 2.709451 40 H 7.584708 6.076565 5.807846 15.066014 4.730802 41 H 7.580108 5.311261 5.864849 13.992360 4.714054 42 H 6.404373 3.228132 2.152663 12.874621 4.015817 43 H 3.358992 7.333573 8.684879 7.746746 5.836995 44 H 7.093867 2.103204 2.150176 11.876358 4.960919 45 H 4.108616 8.268881 9.891102 5.633875 7.126036 46 H 2.449197 5.792152 7.950386 5.653489 4.842524 47 H 5.845615 9.669644 11.438321 3.493412 8.914268 48 H 4.844464 7.677814 9.828060 3.495099 7.240498 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451845 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839289 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437431 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531313 24 C 4.941632 5.573365 7.050613 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172382 6.703785 8.343265 6.612478 4.731476 27 C 5.222220 5.834056 7.068989 5.375106 4.122397 28 C 7.364121 7.833528 9.448040 7.687364 5.979005 29 C 6.584771 7.100654 8.339045 6.647895 5.508026 30 C 7.546806 8.012322 9.451810 7.707999 6.309100 31 C 8.921244 9.334593 10.751231 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129729 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712856 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940813 6.407420 5.623994 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982483 45 H 6.359823 6.873529 8.608872 6.922710 4.862771 46 H 4.569123 5.243230 6.226852 4.610540 3.714438 47 H 8.303687 8.731677 10.430340 8.664095 6.875783 48 H 7.047568 7.537472 8.590389 6.974400 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309819 6.823141 4.539403 4.998121 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806375 1.470258 9.272541 9.174832 25 C 4.909014 4.344960 7.247169 5.582478 5.079245 26 C 9.131678 9.162797 2.511226 10.497568 10.528369 27 C 8.125579 7.591355 2.482171 9.426574 8.962050 28 C 10.328413 10.158292 3.780536 11.686694 11.536700 29 C 9.446777 8.760186 3.762194 10.730759 10.120534 30 C 10.475698 9.983813 4.273635 11.798670 11.357600 31 C 11.821387 11.201802 5.702373 13.129903 12.565843 32 H 2.737750 3.855377 4.307987 3.968568 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749542 34 H 2.893114 4.123378 4.791475 4.169900 5.118117 35 H 4.555165 3.846195 4.095797 5.573913 4.995639 36 H 3.354997 3.006758 5.346972 4.136712 3.847506 37 H 4.532972 4.634491 4.297235 5.494607 5.578276 38 H 4.023927 2.903512 4.935342 5.079334 4.224095 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802746 7.097824 4.399689 5.370537 43 H 7.580684 8.340835 2.220200 8.922208 9.592992 44 H 5.795698 4.895661 7.950366 6.365760 5.536675 45 H 9.252855 9.552687 2.745431 10.621696 10.892860 46 H 7.366170 6.634778 2.669534 8.621632 7.993176 47 H 11.257991 11.186921 4.656070 12.625307 12.564314 48 H 9.788219 8.844360 4.629661 11.017200 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076292 8.854081 0.000000 24 C 7.812907 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632909 7.936445 0.000000 26 C 8.854137 3.027681 11.109458 1.403571 9.051362 27 C 7.977907 3.776790 9.771469 1.403093 7.746574 28 C 9.890388 4.411200 12.214858 2.425722 9.873887 29 C 9.111312 4.959018 11.006278 2.426447 8.688011 30 C 10.011957 5.219548 12.173843 2.803580 9.712900 31 C 11.236827 6.624657 13.444648 4.232337 10.787669 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826414 6.132547 4.651840 3.870960 34 H 2.647395 4.612496 5.109529 6.054393 4.137541 35 H 6.407853 4.868182 5.731298 4.899208 6.525042 36 H 6.153340 5.780613 4.319319 6.397739 6.581119 37 H 7.009287 4.632294 5.934585 5.357811 7.592441 38 H 3.677856 5.671849 5.127317 5.626449 3.140400 39 H 4.690074 7.285651 3.373301 7.430873 4.281884 40 H 5.052408 8.513983 2.162603 9.986606 6.332231 41 H 5.781122 9.439606 2.145292 9.847984 5.544022 42 H 1.081150 6.945821 5.172673 8.202896 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472392 44 H 3.136139 8.483319 6.223777 8.498373 1.081456 45 H 9.005967 2.731112 11.351988 2.165336 9.430443 46 H 7.377159 4.041456 8.868294 2.147004 7.039502 47 H 10.741298 5.070965 13.204119 3.408790 10.785281 48 H 9.438696 5.900824 11.160651 3.409767 8.789015 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520989 8.393963 33 H 5.726915 4.968774 6.830295 6.206197 7.042097 34 H 7.078007 6.518602 8.298434 7.825370 8.634202 35 H 6.239151 4.685548 7.179505 5.872970 7.027565 36 H 7.693919 6.363910 8.753234 7.604932 8.719587 37 H 6.520967 5.546251 7.618159 6.798604 7.744312 38 H 6.947242 5.287103 7.803141 6.362829 7.553247 39 H 8.816961 7.036616 9.704624 8.113031 9.396320 40 H 11.152715 10.249105 12.390746 11.580718 12.592616 41 H 11.227071 9.504567 12.162628 10.585348 11.875640 42 H 9.175493 8.528830 10.292032 9.718074 10.544343 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611918 8.158347 10.322185 8.977873 10.035292 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359727 3.254420 0.000000 34 H 9.995494 2.607708 1.779207 0.000000 35 H 8.269371 3.059453 4.260705 4.746758 0.000000 36 H 9.998982 2.497796 4.715415 4.528804 1.776171 37 H 9.053534 2.474964 4.853548 4.877972 1.774253 38 H 8.720705 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314897 4.529922 4.582020 3.542637 40 H 13.950590 4.493969 6.149611 4.651045 6.443966 41 H 13.021037 5.801973 6.602777 6.117935 5.556874 42 H 11.815338 4.914417 3.582833 2.547754 6.843738 43 H 6.635425 5.144819 4.667957 5.394808 5.924298 44 H 11.012744 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841912 5.913996 7.086199 6.709225 46 H 4.597525 5.574534 4.499305 6.023902 3.819651 47 H 2.675550 8.954858 7.709777 9.131239 8.201743 48 H 2.676028 8.049926 6.707766 8.356749 6.084899 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163709 4.706428 2.416180 0.000000 40 H 4.939752 6.139085 6.057679 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358826 4.694181 43 H 6.815409 5.592008 6.667453 8.346792 9.353489 44 H 7.264908 8.338174 3.664634 4.667072 7.150661 45 H 8.008650 6.741318 7.464016 9.318906 11.187814 46 H 5.527960 4.924947 4.392439 6.023755 9.496644 47 H 9.741283 8.536228 8.827638 10.760008 13.291291 48 H 7.847344 7.205670 6.459296 8.091249 11.925082 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812579 4.167134 9.292789 0.000000 45 H 11.663410 9.204556 2.256693 10.073620 0.000000 46 H 8.488636 7.991805 4.794801 7.426606 4.297770 47 H 13.212224 11.095351 4.704870 11.240343 2.452714 48 H 10.531464 10.134465 6.345760 8.960472 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796642479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 966. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3580 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000611 -0.000003071 -0.000002158 2 9 0.000000409 -0.000002209 -0.000000456 3 9 -0.000000263 0.000001480 0.000000263 4 8 -0.000000296 0.000001430 0.000000624 5 7 -0.000000044 -0.000000908 0.000003130 6 7 0.000000071 -0.000000241 -0.000001511 7 7 -0.000000091 0.000000372 0.000003681 8 7 0.000000059 -0.000001105 0.000005453 9 7 -0.000000389 0.000002212 -0.000000569 10 6 -0.000000031 0.000000064 0.000000189 11 6 0.000000081 -0.000000343 -0.000001578 12 6 0.000000207 -0.000001304 0.000001379 13 6 -0.000000099 0.000000459 0.000000162 14 6 -0.000000114 0.000001061 -0.000002743 15 6 0.000000176 -0.000001090 -0.000001572 16 6 0.000000081 -0.000000684 -0.000000225 17 6 -0.000000305 0.000001977 0.000000628 18 6 0.000000233 -0.000001226 -0.000001612 19 6 0.000000129 -0.000000387 -0.000000091 20 6 -0.000000448 0.000002353 0.000000566 21 6 0.000000224 -0.000001735 0.000003949 22 6 0.000000525 -0.000002809 -0.000001900 23 6 -0.000000225 0.000001147 0.000000252 24 6 0.000000173 -0.000000494 -0.000001401 25 6 -0.000000204 0.000000388 0.000005110 26 6 0.000000321 -0.000001383 -0.000001655 27 6 -0.000000169 0.000001106 -0.000000960 28 6 0.000000159 -0.000000686 -0.000001463 29 6 -0.000000272 0.000001812 -0.000000708 30 6 -0.000000144 0.000000915 -0.000000968 31 6 -0.000000280 0.000001624 -0.000000745 32 1 0.000000301 -0.000001291 -0.000001985 33 1 0.000000215 -0.000001426 0.000001416 34 1 0.000000416 -0.000002381 0.000000955 35 1 -0.000000300 0.000001996 -0.000002383 36 1 -0.000000196 0.000001550 -0.000002722 37 1 -0.000000027 0.000000689 -0.000003975 38 1 -0.000000313 0.000001545 0.000001798 39 1 -0.000000531 0.000002906 0.000000778 40 1 0.000000236 -0.000001326 -0.000000394 41 1 -0.000000654 0.000003554 0.000000818 42 1 0.000000463 -0.000002844 0.000003519 43 1 0.000000719 -0.000003763 -0.000002164 44 1 -0.000000359 0.000001249 0.000006042 45 1 0.000000510 -0.000002624 -0.000002056 46 1 -0.000000311 0.000001777 -0.000000717 47 1 0.000000277 -0.000001382 -0.000001674 48 1 -0.000000532 0.000003043 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001649 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 0.000000021 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 78 DE= -1.77D-11 DEPred=-5.09D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00220 0.00260 0.00342 0.00515 Eigenvalues --- 0.00582 0.00976 0.01297 0.01442 0.01489 Eigenvalues --- 0.01801 0.01890 0.01965 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02157 0.02162 0.02173 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02293 0.02464 Eigenvalues --- 0.02506 0.02639 0.02908 0.03878 0.04835 Eigenvalues --- 0.04872 0.04933 0.05496 0.05594 0.05684 Eigenvalues --- 0.05834 0.05907 0.06272 0.06733 0.06883 Eigenvalues --- 0.07476 0.08115 0.08640 0.09347 0.12374 Eigenvalues --- 0.14364 0.14854 0.15730 0.15975 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16025 Eigenvalues --- 0.16035 0.16098 0.16123 0.16916 0.17237 Eigenvalues --- 0.18055 0.18720 0.20143 0.21727 0.22004 Eigenvalues --- 0.22587 0.22719 0.23378 0.23736 0.24128 Eigenvalues --- 0.24198 0.24595 0.24832 0.24962 0.25021 Eigenvalues --- 0.25096 0.25598 0.25879 0.26539 0.26779 Eigenvalues --- 0.27331 0.28406 0.29246 0.29707 0.30835 Eigenvalues --- 0.32230 0.32819 0.33664 0.34442 0.34507 Eigenvalues --- 0.34531 0.34554 0.34820 0.35007 0.35382 Eigenvalues --- 0.35396 0.35422 0.35430 0.35490 0.35554 Eigenvalues --- 0.35570 0.35625 0.35720 0.35993 0.36033 Eigenvalues --- 0.36369 0.41278 0.41882 0.42155 0.42377 Eigenvalues --- 0.42974 0.44050 0.44970 0.45485 0.46274 Eigenvalues --- 0.46622 0.47045 0.47364 0.47524 0.47746 Eigenvalues --- 0.48014 0.48773 0.49071 0.50054 0.52063 Eigenvalues --- 0.53070 0.54538 0.55841 0.56649 0.61013 Eigenvalues --- 0.64127 0.66990 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.73680357D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.86322165D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 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0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 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-0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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=-2.411647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716891 2.570077 2 9 0 -3.569140 -1.124038 1.740379 3 9 0 -7.011479 -1.113602 -1.428632 4 8 0 -0.871652 0.275427 -1.264325 5 7 0 -2.122057 2.042588 0.714916 6 7 0 1.547884 -1.021104 0.236553 7 7 0 -1.813693 2.737679 -0.402173 8 7 0 -3.474228 3.765186 0.724583 9 7 0 8.648122 0.957626 -1.666367 10 6 0 -1.559276 -0.214792 -0.140723 11 6 0 -0.888227 -1.566563 0.262681 12 6 0 -1.431722 0.804093 1.016671 13 6 0 -3.037260 -0.461102 -0.474548 14 6 0 -0.806527 -2.523770 -0.929612 15 6 0 0.476513 -1.386723 0.873050 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518357 -0.256810 -1.770155 18 6 0 2.650204 -0.972071 1.061019 19 6 0 -5.304777 -1.125906 0.179662 20 6 0 -4.850682 -0.470465 -2.111010 21 6 0 -3.113212 2.666954 1.370237 22 6 0 2.403005 -1.318248 2.367223 23 6 0 -5.723126 -0.901917 -1.123818 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654846 3.758619 -0.352627 26 6 0 5.122847 -0.581254 1.259904 27 6 0 4.015302 -0.150106 -0.842151 28 6 0 6.332346 -0.190454 0.709804 29 6 0 5.219914 0.242425 -1.403874 30 6 0 6.388321 0.225284 -0.629181 31 6 0 7.633868 0.628851 -1.201103 32 1 0 -1.530544 -2.010857 1.029098 33 1 0 -0.372749 1.027409 1.169498 34 1 0 -1.852043 0.410582 1.942020 35 1 0 -0.151253 -2.114474 -1.699835 36 1 0 -1.797567 -2.688156 -1.360244 37 1 0 -0.407136 -3.489002 -0.607511 38 1 0 -1.065082 1.231397 -1.326237 39 1 0 -2.813445 0.072253 -2.525212 40 1 0 -5.990430 -1.464565 0.947130 41 1 0 -5.210742 -0.308485 -3.120710 42 1 0 -3.527631 2.296591 2.297584 43 1 0 3.086167 -1.357598 3.203586 44 1 0 -2.668019 4.520416 -1.120115 45 1 0 5.101847 -0.905938 2.294898 46 1 0 3.106816 -0.138593 -1.433622 47 1 0 7.236279 -0.207027 1.309235 48 1 0 5.262410 0.563554 -2.439266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615405 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334419 8.720327 3.128543 4.804530 7 N 5.937201 4.752366 6.550036 2.773704 1.351343 8 N 7.162662 4.994533 6.399302 4.786186 2.189932 9 N 9.353058 12.853044 15.797773 9.552650 11.083520 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089027 6.382714 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024676 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258184 9.978303 4.400790 5.655301 19 C 6.536401 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965123 3.836209 6.109236 4.205344 1.342262 22 C 1.712383 6.008093 10.152976 5.143086 5.873800 23 C 7.497422 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637313 11.138140 5.197244 6.608138 25 C 7.079327 5.390449 6.623940 4.017910 2.090042 26 C 4.703975 8.722162 12.439996 6.560461 7.724648 27 C 4.975926 8.071045 11.084322 4.923579 6.700712 28 C 6.078850 9.998655 13.545582 7.484105 8.744338 29 C 6.293703 9.434035 12.306356 6.093253 7.850758 30 C 6.767359 10.324075 13.490233 7.287876 8.805438 31 C 8.192128 11.714621 14.750394 8.513094 10.042303 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279259 3.895067 7.443584 2.595742 2.072995 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949545 6.938156 2.533825 5.195792 36 H 4.783434 3.898564 5.446906 3.106339 5.176052 37 H 3.817928 4.593900 7.066407 3.849429 5.940391 38 H 5.212336 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937722 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872055 3.465963 6.136066 4.881242 2.131899 43 H 2.446991 6.818258 11.112130 6.188160 6.699279 44 H 8.012794 6.391738 7.120604 4.611688 3.131301 45 H 4.435236 8.691438 12.674403 7.053112 7.960838 46 H 4.906616 7.457465 10.165165 4.003534 6.059281 47 H 6.777927 10.852829 14.536727 8.520242 9.643259 48 H 7.117243 9.915326 12.429103 6.252217 8.164971 6 7 8 9 10 6 N 0.000000 7 N 5.082973 0.000000 8 N 6.954736 2.254490 0.000000 9 N 7.612480 10.687205 12.670849 0.000000 10 C 3.232169 2.974924 4.500669 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580220 2.428534 3.609047 10.431947 1.547242 13 C 4.673629 3.425574 4.414790 11.831372 1.535104 14 C 3.026747 5.382882 7.028795 10.102144 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522931 4.316390 4.697886 12.930299 2.577881 17 C 5.502528 3.707320 4.733088 12.227381 2.548493 18 C 1.377410 5.985779 7.750062 6.865667 4.442677 19 C 6.853698 5.239608 5.250774 14.227871 3.868017 20 C 6.837829 4.736626 5.279769 13.581416 3.844575 21 C 6.050854 2.198907 1.324127 12.266693 3.605854 22 C 2.315013 6.473071 7.942382 7.775020 4.817373 23 C 7.398135 5.389907 5.500544 14.501208 4.333159 24 C 2.454108 6.699934 8.594384 5.395640 5.552541 25 C 6.391856 1.323749 1.353444 11.718727 4.127126 26 C 3.744473 7.867236 9.648202 4.833092 6.837164 27 C 2.830263 6.519974 8.595186 4.834193 5.618906 28 C 4.879040 8.727451 10.574318 3.510996 7.937360 29 C 4.215603 7.530028 9.619162 3.511841 6.911007 30 C 5.072752 8.581183 10.565674 2.592061 7.974745 31 C 6.467488 9.712973 11.701908 1.163303 9.292472 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958990 2.733403 4.160834 9.456380 2.160460 34 H 4.064215 3.303346 3.920077 11.116347 2.194224 35 H 2.798593 5.290654 7.175679 9.320296 2.832340 36 H 4.064586 5.509795 6.985937 11.067875 2.767949 37 H 3.259612 6.386871 7.987789 10.143539 3.502252 38 H 3.787303 1.919166 4.053385 9.723013 1.934201 39 H 5.276738 3.551239 4.963422 11.527750 2.709451 40 H 7.584705 6.076562 5.807848 15.066008 4.730802 41 H 7.580110 5.311262 5.864858 13.992365 4.714054 42 H 6.404358 3.228132 2.152663 12.874576 4.015819 43 H 3.358992 7.333581 8.684880 7.746744 5.836997 44 H 7.093859 2.103204 2.150176 11.876317 4.960919 45 H 4.108614 8.268908 9.891125 5.633876 7.126043 46 H 2.449200 5.792084 7.950313 5.653489 4.842500 47 H 5.845615 9.669654 11.438324 3.493412 8.914271 48 H 4.844466 7.677747 9.827982 3.495098 7.240478 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451836 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632319 6.128109 5.437428 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573350 7.050610 5.333500 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172381 6.703784 8.343266 6.612474 4.731475 27 C 5.222221 5.834020 7.068980 5.375124 4.122398 28 C 7.364121 7.833521 9.448040 7.687364 5.979005 29 C 6.584772 7.100617 8.339035 6.647913 5.508027 30 C 7.546806 8.012298 9.451805 7.708008 6.309100 31 C 8.921245 9.334568 10.751225 9.014044 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631539 5.712858 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623990 43 H 4.948574 5.465054 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359821 6.873543 8.608878 6.922697 4.862769 46 H 4.569126 5.243179 6.226837 4.610569 3.714440 47 H 8.303686 8.731678 10.430342 8.664090 6.875782 48 H 7.047570 7.537424 8.590375 6.974426 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309826 6.823129 4.539407 4.998128 22 C 6.662063 7.301170 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806375 1.470258 9.272537 9.174833 25 C 4.909014 4.344963 7.247164 5.582477 5.079248 26 C 9.131677 9.162801 2.511226 10.497567 10.528372 27 C 8.125569 7.591350 2.482171 9.426567 8.962048 28 C 10.328411 10.158295 3.780536 11.686692 11.536704 29 C 9.446767 8.760181 3.762194 10.730752 10.120532 30 C 10.475692 9.983813 4.273635 11.798665 11.357600 31 C 11.821380 11.201801 5.702373 13.129898 12.565844 32 H 2.737748 3.855373 4.307987 3.968566 4.822490 33 H 4.139715 4.492842 3.626008 5.471877 5.749543 34 H 2.893114 4.123379 4.791463 4.169900 5.118118 35 H 4.555172 3.846200 4.095798 5.573921 4.995645 36 H 3.355005 3.006757 5.346973 4.136721 3.847508 37 H 4.532975 4.634490 4.297239 5.494611 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802754 7.097809 4.399696 5.370547 43 H 7.580682 8.340837 2.220200 8.922204 9.592993 44 H 5.795696 4.895663 7.950362 6.365758 5.536677 45 H 9.252857 9.552693 2.745430 10.621697 10.892865 46 H 7.366157 6.634768 2.669534 8.621623 7.993171 47 H 11.257991 11.186926 4.656070 12.625306 12.564319 48 H 9.788206 8.844353 4.629661 11.017191 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076298 8.854079 0.000000 24 C 7.812886 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632910 7.936429 0.000000 26 C 8.854135 3.027681 11.109459 1.403571 9.051368 27 C 7.977857 3.776789 9.771466 1.403093 7.746524 28 C 9.890376 4.411200 12.214859 2.425722 9.873883 29 C 9.111258 4.959017 11.006275 2.426447 8.687956 30 C 10.011921 5.219547 12.173841 2.803580 9.712869 31 C 11.236787 6.624656 13.444647 4.232337 10.787631 32 H 4.950065 4.212256 4.841750 5.688401 6.038218 33 H 3.199772 3.826417 6.132547 4.651822 3.870960 34 H 2.647395 4.612493 5.109530 6.054376 4.137541 35 H 6.407855 4.868180 5.731306 4.899212 6.525042 36 H 6.153345 5.780611 4.319325 6.397743 6.581119 37 H 7.009289 4.632290 5.934588 5.357820 7.592442 38 H 3.677857 5.671858 5.127316 5.626445 3.140401 39 H 4.690081 7.285655 3.373301 7.430875 4.281889 40 H 5.052410 8.513979 2.162603 9.986601 6.332230 41 H 5.781131 9.439607 2.145292 9.847987 5.544026 42 H 1.081150 6.945816 5.172683 8.202872 3.150063 43 H 7.615149 1.080629 9.825361 2.948838 8.472399 44 H 3.136140 8.483326 6.223777 8.498359 1.081456 45 H 9.005985 2.731113 11.351991 2.165336 9.430470 46 H 7.377091 4.041455 8.868288 2.147004 7.039429 47 H 10.741297 5.070965 13.204121 3.408790 10.785290 48 H 9.438626 5.900823 11.160646 3.409767 8.788939 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141691 8.077182 7.520991 8.393964 33 H 5.726914 4.968729 6.830287 6.206152 7.042068 34 H 7.078002 6.518567 8.298423 7.825334 8.634177 35 H 6.239146 4.685567 7.179503 5.872989 7.027574 36 H 7.693915 6.363926 8.753234 7.604949 8.719595 37 H 6.520962 5.546281 7.618160 6.798635 7.744329 38 H 6.947251 5.287078 7.803145 6.362804 7.553236 39 H 8.816967 7.036613 9.704630 8.113028 9.396322 40 H 11.152712 10.249098 12.390743 11.580710 12.592610 41 H 11.227076 9.504567 12.162634 10.585349 11.875643 42 H 9.175486 8.528781 10.292016 9.718021 10.544305 43 H 2.920389 4.323113 4.256625 5.323686 5.300928 44 H 9.611926 8.158298 10.322183 8.977818 10.035262 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359696 3.254422 0.000000 34 H 9.995467 2.607711 1.779207 0.000000 35 H 8.269382 3.059453 4.260700 4.746757 0.000000 36 H 9.998991 2.497797 4.715413 4.528806 1.776171 37 H 9.053553 2.474963 4.853546 4.877972 1.774253 38 H 8.720691 4.034410 2.598004 3.460426 3.488482 39 H 10.545588 4.314893 4.529923 4.582021 3.542639 40 H 13.950584 4.493967 6.149611 4.651046 6.443974 41 H 13.021041 5.801968 6.602777 6.117936 5.556880 42 H 11.815296 4.914420 3.582831 2.547754 6.843740 43 H 6.635424 5.144819 4.667962 5.394805 5.924296 44 H 11.012707 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841908 5.914014 7.086208 6.709211 46 H 4.597525 5.574538 4.499241 6.023855 3.819684 47 H 2.675549 8.954857 7.709778 9.131235 8.201737 48 H 2.676028 8.049929 6.707709 8.356704 6.084927 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939763 6.139090 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358834 4.694187 43 H 6.815407 5.592004 6.667462 8.346797 9.353483 44 H 7.264906 8.338173 3.664634 4.667076 7.150659 45 H 8.008638 6.741298 7.464036 9.318915 11.187813 46 H 5.527986 4.924994 4.392396 6.023746 9.496635 47 H 9.741278 8.536221 8.827648 10.760016 13.291289 48 H 7.847367 7.205712 6.459257 8.091242 11.925072 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812582 4.167134 9.292798 0.000000 45 H 11.663415 9.204569 2.256696 10.073652 0.000000 46 H 8.488634 7.991740 4.794798 7.426532 4.297770 47 H 13.212231 11.095346 4.704871 11.240355 2.452714 48 H 10.531464 10.134396 6.345757 8.960391 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800373452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 2232 2080. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2436 764. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000548 -0.000003053 -0.000002043 2 9 0.000000405 -0.000002221 -0.000000440 3 9 -0.000000246 0.000001483 0.000000258 4 8 -0.000000226 0.000001478 0.000000617 5 7 0.000000171 -0.000000958 0.000002948 6 7 0.000000079 -0.000000266 -0.000001364 7 7 -0.000000206 0.000000427 0.000003750 8 7 0.000000027 -0.000000975 0.000005301 9 7 -0.000000348 0.000002218 -0.000000595 10 6 -0.000000016 0.000000132 0.000000216 11 6 0.000000116 -0.000000394 -0.000001601 12 6 0.000000222 -0.000001293 0.000001347 13 6 -0.000000058 0.000000462 0.000000166 14 6 -0.000000126 0.000001053 -0.000002761 15 6 0.000000319 -0.000001028 -0.000001713 16 6 0.000000128 -0.000000703 -0.000000095 17 6 -0.000000415 0.000002000 0.000000478 18 6 0.000000214 -0.000001204 -0.000001661 19 6 0.000000003 -0.000000402 -0.000000155 20 6 -0.000000423 0.000002351 0.000000591 21 6 0.000000175 -0.000001727 0.000003911 22 6 0.000000545 -0.000002787 -0.000001997 23 6 -0.000000199 0.000001154 0.000000217 24 6 0.000000106 -0.000000507 -0.000001398 25 6 -0.000000136 0.000000281 0.000005209 26 6 0.000000323 -0.000001356 -0.000001682 27 6 -0.000000152 0.000001105 -0.000000961 28 6 0.000000140 -0.000000636 -0.000001609 29 6 -0.000000157 0.000001778 -0.000000591 30 6 -0.000000018 0.000000951 -0.000001051 31 6 -0.000000545 0.000001541 -0.000000617 32 1 0.000000275 -0.000001311 -0.000001947 33 1 0.000000225 -0.000001447 0.000001409 34 1 0.000000383 -0.000002410 0.000001004 35 1 -0.000000300 0.000002001 -0.000002376 36 1 -0.000000215 0.000001547 -0.000002727 37 1 -0.000000029 0.000000686 -0.000003977 38 1 -0.000000327 0.000001529 0.000001808 39 1 -0.000000532 0.000002917 0.000000801 40 1 0.000000258 -0.000001336 -0.000000365 41 1 -0.000000645 0.000003552 0.000000853 42 1 0.000000391 -0.000002880 0.000003635 43 1 0.000000728 -0.000003770 -0.000002169 44 1 -0.000000373 0.000001236 0.000006085 45 1 0.000000505 -0.000002614 -0.000002024 46 1 -0.000000299 0.000001758 -0.000000711 47 1 0.000000257 -0.000001376 -0.000001656 48 1 -0.000000549 0.000003014 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 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 0.000000284 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 79 DE= -5.46D-12 DEPred=-2.41D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00179 0.00246 0.00346 0.00512 Eigenvalues --- 0.00580 0.00977 0.01293 0.01439 0.01491 Eigenvalues --- 0.01801 0.01898 0.01964 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02161 0.02173 Eigenvalues --- 0.02179 0.02190 0.02203 0.02210 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02294 0.02465 Eigenvalues --- 0.02506 0.02639 0.02911 0.03875 0.04845 Eigenvalues --- 0.04888 0.04949 0.05497 0.05599 0.05685 Eigenvalues --- 0.05846 0.05914 0.06273 0.06737 0.06890 Eigenvalues --- 0.07476 0.08120 0.08653 0.09356 0.12376 Eigenvalues --- 0.14599 0.14951 0.15720 0.15977 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16021 Eigenvalues --- 0.16035 0.16101 0.16125 0.16882 0.17255 Eigenvalues --- 0.18071 0.18748 0.20186 0.21867 0.22010 Eigenvalues --- 0.22670 0.22722 0.23377 0.23755 0.24133 Eigenvalues --- 0.24193 0.24607 0.24823 0.24966 0.25020 Eigenvalues --- 0.25099 0.25605 0.25877 0.26619 0.26799 Eigenvalues --- 0.27355 0.28434 0.29212 0.29701 0.30955 Eigenvalues --- 0.32304 0.32878 0.33627 0.34443 0.34508 Eigenvalues --- 0.34529 0.34554 0.34813 0.34991 0.35385 Eigenvalues --- 0.35392 0.35412 0.35438 0.35490 0.35554 Eigenvalues --- 0.35573 0.35625 0.35726 0.35980 0.36038 Eigenvalues --- 0.36359 0.41349 0.41996 0.42350 0.42397 Eigenvalues --- 0.42980 0.44225 0.44916 0.45503 0.46249 Eigenvalues --- 0.46600 0.47056 0.47381 0.47522 0.47719 Eigenvalues --- 0.48004 0.48779 0.49190 0.50076 0.52032 Eigenvalues --- 0.53067 0.54574 0.55854 0.56659 0.60966 Eigenvalues --- 0.64085 0.66984 1.26282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.12707211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15679 0.84321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 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0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.970519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716892 2.570074 2 9 0 -3.569141 -1.124044 1.740376 3 9 0 -7.011479 -1.113600 -1.428637 4 8 0 -0.871652 0.275433 -1.264323 5 7 0 -2.122060 2.042586 0.714924 6 7 0 1.547885 -1.021103 0.236551 7 7 0 -1.813696 2.737681 -0.402163 8 7 0 -3.474232 3.765184 0.724596 9 7 0 8.648125 0.957615 -1.666371 10 6 0 -1.559276 -0.214790 -0.140722 11 6 0 -0.888226 -1.566562 0.262677 12 6 0 -1.431724 0.804091 1.016675 13 6 0 -3.037259 -0.461101 -0.474549 14 6 0 -0.806525 -2.523765 -0.929619 15 6 0 0.476513 -1.386723 0.873047 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518357 -0.256804 -1.770155 18 6 0 2.650205 -0.972070 1.061017 19 6 0 -5.304777 -1.125908 0.179658 20 6 0 -4.850682 -0.470459 -2.111012 21 6 0 -3.113216 2.666950 1.370246 22 6 0 2.403005 -1.318249 2.367221 23 6 0 -5.723126 -0.901915 -1.123821 24 6 0 3.945437 -0.566072 0.496041 25 6 0 -2.654850 3.758620 -0.352613 26 6 0 5.122842 -0.581224 1.259912 27 6 0 4.015309 -0.150138 -0.842161 28 6 0 6.332342 -0.190427 0.709811 29 6 0 5.219922 0.242391 -1.403885 30 6 0 6.388324 0.225278 -0.629183 31 6 0 7.633871 0.628843 -1.201106 32 1 0 -1.530543 -2.010859 1.029093 33 1 0 -0.372751 1.027408 1.169503 34 1 0 -1.852045 0.410577 1.942022 35 1 0 -0.151251 -2.114467 -1.699840 36 1 0 -1.797565 -2.688150 -1.360251 37 1 0 -0.407135 -3.488998 -0.607520 38 1 0 -1.065084 1.231402 -1.326232 39 1 0 -2.813445 0.072262 -2.525211 40 1 0 -5.990430 -1.464570 0.947125 41 1 0 -5.210741 -0.308475 -3.120711 42 1 0 -3.527634 2.296583 2.297593 43 1 0 3.086166 -1.357602 3.203583 44 1 0 -2.668024 4.520420 -1.120100 45 1 0 5.101838 -0.905880 2.294915 46 1 0 3.106828 -0.138646 -1.433639 47 1 0 7.236271 -0.206976 1.309250 48 1 0 5.262422 0.563495 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081772 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128544 4.804532 7 N 5.937199 4.752366 6.550035 2.773704 1.351343 8 N 7.162659 4.994533 6.399301 4.786186 2.189932 9 N 9.353059 12.853047 15.797773 9.552653 11.083529 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965119 3.836209 6.109235 4.205344 1.342262 22 C 1.712383 6.008093 10.152976 5.143084 5.873799 23 C 7.497422 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637315 11.138140 5.197245 6.608141 25 C 7.079325 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722159 12.439994 6.560456 7.724636 27 C 4.975927 8.071051 11.084325 4.923588 6.700735 28 C 6.078851 9.998654 13.545581 7.484101 8.744329 29 C 6.293704 9.434041 12.306359 6.093262 7.850780 30 C 6.767360 10.324077 13.490234 7.287878 8.805445 31 C 8.192128 11.714623 14.750395 8.513097 10.042312 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279256 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938156 2.533826 5.195792 36 H 4.783435 3.898563 5.446905 3.106339 5.176052 37 H 3.817930 4.593899 7.066407 3.849430 5.940391 38 H 5.212335 4.606790 6.392897 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872052 3.465963 6.136066 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188159 6.699278 44 H 8.012792 6.391737 7.120602 4.611688 3.131301 45 H 4.435237 8.691432 12.674400 7.053103 7.960812 46 H 4.906616 7.457475 10.165170 4.003552 6.059320 47 H 6.777928 10.852824 14.536724 8.520235 9.643242 48 H 7.117244 9.915334 12.429107 6.252230 8.165006 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687215 12.670861 0.000000 10 C 3.232170 2.974923 4.500669 10.387164 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580222 2.428534 3.609047 10.431954 1.547242 13 C 4.673629 3.425573 4.414790 11.831374 1.535104 14 C 3.026746 5.382883 7.028795 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316389 4.697885 12.930301 2.577881 17 C 5.502529 3.707319 4.733087 12.227382 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239607 5.250774 14.227873 3.868017 20 C 6.837829 4.736624 5.279768 13.581417 3.844575 21 C 6.050856 2.198907 1.324127 12.266704 3.605854 22 C 2.315013 6.473070 7.942381 7.775021 4.817372 23 C 7.398136 5.389906 5.500543 14.501209 4.333159 24 C 2.454108 6.699938 8.594387 5.395640 5.552543 25 C 6.391858 1.323749 1.353444 11.718739 4.127126 26 C 3.744474 7.867223 9.648187 4.833093 6.837160 27 C 2.830262 6.520000 8.595213 4.834193 5.618914 28 C 4.879040 8.727442 10.574307 3.510996 7.937357 29 C 4.215602 7.530053 9.619189 3.511841 6.911014 30 C 5.072752 8.581191 10.565683 2.592061 7.974747 31 C 6.467488 9.712983 11.701919 1.163303 9.292474 32 H 3.329333 4.967626 6.101911 10.939956 2.143632 33 H 2.958993 2.733403 4.160834 9.456387 2.160460 34 H 4.064217 3.303346 3.920077 11.116354 2.194224 35 H 2.798592 5.290655 7.175680 9.320292 2.832341 36 H 4.064586 5.509795 6.985937 11.067871 2.767949 37 H 3.259611 6.386871 7.987789 10.143533 3.502252 38 H 3.787304 1.919166 4.053386 9.723018 1.934201 39 H 5.276738 3.551237 4.963421 11.527751 2.709451 40 H 7.584706 6.076561 5.807847 15.066009 4.730802 41 H 7.580110 5.311260 5.864857 13.992365 4.714054 42 H 6.404360 3.228132 2.152663 12.874586 4.015820 43 H 3.358992 7.333581 8.684880 7.746746 5.836997 44 H 7.093861 2.103204 2.150176 11.876331 4.960919 45 H 4.108616 8.268881 9.891093 5.633875 7.126035 46 H 2.449197 5.792129 7.950359 5.653489 4.842515 47 H 5.845615 9.669635 11.438301 3.493412 8.914265 48 H 4.844464 7.677786 9.828025 3.495098 7.240489 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451837 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632319 6.128109 5.437428 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573352 7.050611 5.333499 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172383 6.703775 8.343263 6.612481 4.731476 27 C 5.222220 5.834037 7.068986 5.375113 4.122397 28 C 7.364121 7.833515 9.448037 7.687368 5.979005 29 C 6.584771 7.100634 8.339041 6.647903 5.508026 30 C 7.546806 8.012304 9.451806 7.708006 6.309100 31 C 8.921244 9.334574 10.751227 9.014041 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623990 43 H 4.948574 5.465054 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359824 6.873524 8.608871 6.922711 4.862771 46 H 4.569123 5.243209 6.226848 4.610549 3.714438 47 H 8.303688 8.731665 10.430337 8.664099 6.875783 48 H 7.047568 7.537449 8.590384 6.974410 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309826 6.823130 4.539406 4.998128 22 C 6.662063 7.301170 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344963 7.247165 5.582476 5.079247 26 C 9.131674 9.162798 2.511226 10.497565 10.528370 27 C 8.125574 7.591355 2.482171 9.426571 8.962052 28 C 10.328409 10.158293 3.780536 11.686690 11.536702 29 C 9.446772 8.760186 3.762194 10.730756 10.120535 30 C 10.475693 9.983814 4.273635 11.798666 11.357601 31 C 11.821382 11.201802 5.702373 13.129900 12.565844 32 H 2.737748 3.855374 4.307987 3.968566 4.822490 33 H 4.139715 4.492841 3.626009 5.471877 5.749543 34 H 2.893114 4.123379 4.791464 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355004 3.006757 5.346974 4.136720 3.847508 37 H 4.532975 4.634490 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224093 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802754 7.097810 4.399696 5.370547 43 H 7.580682 8.340837 2.220200 8.922204 9.592992 44 H 5.795696 4.895662 7.950363 6.365757 5.536676 45 H 9.252851 9.552688 2.745431 10.621693 10.892861 46 H 7.366166 6.634777 2.669534 8.621630 7.993178 47 H 11.257987 11.186922 4.656070 12.625303 12.564316 48 H 9.788214 8.844360 4.629661 11.017197 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076298 8.854079 0.000000 24 C 7.812889 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632909 7.936433 0.000000 26 C 8.854121 3.027681 11.109458 1.403571 9.051353 27 C 7.977882 3.776790 9.771469 1.403093 7.746552 28 C 9.890366 4.411200 12.214857 2.425722 9.873872 29 C 9.111283 4.959018 11.006278 2.426447 8.687984 30 C 10.011929 5.219548 12.173842 2.803580 9.712878 31 C 11.236797 6.624657 13.444648 4.232337 10.787642 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651825 3.870960 34 H 2.647395 4.612492 5.109530 6.054378 4.137541 35 H 6.407855 4.868180 5.731306 4.899212 6.525042 36 H 6.153345 5.780612 4.319324 6.397742 6.581118 37 H 7.009289 4.632292 5.934587 5.357819 7.592442 38 H 3.677858 5.671857 5.127316 5.626447 3.140401 39 H 4.690080 7.285655 3.373301 7.430876 4.281888 40 H 5.052410 8.513979 2.162603 9.986602 6.332229 41 H 5.781130 9.439607 2.145292 9.847987 5.544025 42 H 1.081150 6.945814 5.172683 8.202875 3.150063 43 H 7.615148 1.080629 9.825361 2.948839 8.472399 44 H 3.136140 8.483325 6.223775 8.498363 1.081456 45 H 9.005956 2.731112 11.351987 2.165336 9.430439 46 H 7.377133 4.041456 8.868294 2.147004 7.039477 47 H 10.741277 5.070965 13.204118 3.408790 10.785269 48 H 9.438663 5.900825 11.160651 3.409767 8.788983 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520990 8.393964 33 H 5.726903 4.968750 6.830279 6.206171 7.042075 34 H 7.077993 6.518582 8.298418 7.825349 8.634182 35 H 6.239153 4.685555 7.179508 5.872978 7.027571 36 H 7.693922 6.363916 8.753238 7.604939 8.719593 37 H 6.520974 5.546265 7.618168 6.798619 7.744325 38 H 6.947243 5.287094 7.803139 6.362819 7.553241 39 H 8.816964 7.036618 9.704627 8.113032 9.396322 40 H 11.152710 10.249102 12.390741 11.580714 12.592612 41 H 11.227074 9.504571 12.162632 10.585352 11.875644 42 H 9.175472 8.528803 10.292007 9.718044 10.544313 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611911 8.158327 10.322172 8.977848 10.035271 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359703 3.254422 0.000000 34 H 9.995473 2.607710 1.779207 0.000000 35 H 8.269378 3.059453 4.260700 4.746757 0.000000 36 H 9.998988 2.497797 4.715413 4.528806 1.776171 37 H 9.053548 2.474963 4.853547 4.877972 1.774253 38 H 8.720696 4.034410 2.598005 3.460426 3.488483 39 H 10.545589 4.314894 4.529922 4.582021 3.542639 40 H 13.950586 4.493968 6.149611 4.651046 6.443974 41 H 13.021041 5.801969 6.602777 6.117936 5.556880 42 H 11.815305 4.914420 3.582831 2.547754 6.843741 43 H 6.635425 5.144818 4.667962 5.394805 5.924296 44 H 11.012718 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841912 5.913991 7.086189 6.709225 46 H 4.597525 5.574534 4.499278 6.023882 3.819661 47 H 2.675549 8.954859 7.709763 9.131224 8.201745 48 H 2.676028 8.049927 6.707737 8.356726 6.084909 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939762 6.139089 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772615 2.499322 4.300204 42 H 6.420321 7.186803 4.508976 5.358834 4.694188 43 H 6.815407 5.592004 6.667462 8.346796 9.353483 44 H 7.264906 8.338173 3.664635 4.667076 7.150658 45 H 8.008651 6.741321 7.464021 9.318910 11.187809 46 H 5.527968 4.924963 4.392427 6.023756 9.496642 47 H 9.741286 8.536236 8.827637 10.760011 13.291286 48 H 7.847352 7.205688 6.459282 8.091250 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610272 0.000000 44 H 5.812581 4.167134 9.292798 0.000000 45 H 11.663412 9.204541 2.256693 10.073620 0.000000 46 H 8.488640 7.991778 4.794801 7.426582 4.297770 47 H 13.212228 11.095327 4.704870 11.240332 2.452714 48 H 10.531468 10.134431 6.345760 8.960440 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799082142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3398 3182. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000620 -0.000003056 -0.000002129 2 9 0.000000395 -0.000002205 -0.000000500 3 9 -0.000000302 0.000001476 0.000000238 4 8 -0.000000255 0.000001491 0.000000615 5 7 0.000000081 -0.000000932 0.000003005 6 7 0.000000006 -0.000000284 -0.000001454 7 7 -0.000000165 0.000000378 0.000003801 8 7 0.000000032 -0.000000972 0.000005329 9 7 -0.000000388 0.000002210 -0.000000567 10 6 -0.000000046 0.000000104 0.000000194 11 6 0.000000148 -0.000000374 -0.000001560 12 6 0.000000197 -0.000001281 0.000001350 13 6 -0.000000115 0.000000432 0.000000253 14 6 -0.000000133 0.000001071 -0.000002729 15 6 0.000000183 -0.000001045 -0.000001658 16 6 0.000000175 -0.000000683 -0.000000155 17 6 -0.000000360 0.000001992 0.000000543 18 6 0.000000357 -0.000001211 -0.000001536 19 6 0.000000050 -0.000000394 -0.000000135 20 6 -0.000000426 0.000002362 0.000000540 21 6 0.000000265 -0.000001781 0.000003891 22 6 0.000000499 -0.000002787 -0.000001981 23 6 -0.000000178 0.000001142 0.000000291 24 6 0.000000106 -0.000000508 -0.000001417 25 6 -0.000000185 0.000000332 0.000005152 26 6 0.000000303 -0.000001382 -0.000001670 27 6 -0.000000162 0.000001106 -0.000000923 28 6 0.000000147 -0.000000687 -0.000001495 29 6 -0.000000284 0.000001807 -0.000000689 30 6 -0.000000144 0.000000902 -0.000000954 31 6 -0.000000258 0.000001636 -0.000000766 32 1 0.000000282 -0.000001305 -0.000001977 33 1 0.000000216 -0.000001437 0.000001410 34 1 0.000000402 -0.000002394 0.000000985 35 1 -0.000000296 0.000001995 -0.000002392 36 1 -0.000000209 0.000001542 -0.000002730 37 1 -0.000000023 0.000000682 -0.000003982 38 1 -0.000000307 0.000001517 0.000001798 39 1 -0.000000538 0.000002914 0.000000780 40 1 0.000000252 -0.000001330 -0.000000374 41 1 -0.000000648 0.000003551 0.000000838 42 1 0.000000408 -0.000002873 0.000003611 43 1 0.000000725 -0.000003764 -0.000002172 44 1 -0.000000370 0.000001235 0.000006079 45 1 0.000000506 -0.000002628 -0.000002045 46 1 -0.000000308 0.000001781 -0.000000721 47 1 0.000000279 -0.000001388 -0.000001667 48 1 -0.000000534 0.000003042 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000013 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 80 DE= -1.55D-11 DEPred=-9.97D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00227 0.00260 0.00341 0.00510 Eigenvalues --- 0.00581 0.00976 0.01293 0.01445 0.01489 Eigenvalues --- 0.01801 0.01897 0.01966 0.02053 0.02066 Eigenvalues --- 0.02124 0.02133 0.02157 0.02163 0.02174 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02462 Eigenvalues --- 0.02506 0.02638 0.02910 0.03877 0.04841 Eigenvalues --- 0.04858 0.04932 0.05497 0.05595 0.05685 Eigenvalues --- 0.05837 0.05908 0.06269 0.06734 0.06888 Eigenvalues --- 0.07477 0.08116 0.08644 0.09350 0.12375 Eigenvalues --- 0.14403 0.14859 0.15735 0.15977 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16009 0.16022 Eigenvalues --- 0.16036 0.16100 0.16124 0.16915 0.17260 Eigenvalues --- 0.18066 0.18750 0.20175 0.21743 0.22009 Eigenvalues --- 0.22592 0.22720 0.23383 0.23739 0.24134 Eigenvalues --- 0.24190 0.24602 0.24825 0.24967 0.25019 Eigenvalues --- 0.25098 0.25610 0.25877 0.26564 0.26805 Eigenvalues --- 0.27344 0.28414 0.29267 0.29734 0.30840 Eigenvalues --- 0.32216 0.32831 0.33695 0.34442 0.34509 Eigenvalues --- 0.34531 0.34556 0.34820 0.35022 0.35387 Eigenvalues --- 0.35396 0.35427 0.35431 0.35491 0.35554 Eigenvalues --- 0.35566 0.35626 0.35722 0.35992 0.36036 Eigenvalues --- 0.36375 0.41312 0.41946 0.42190 0.42379 Eigenvalues --- 0.42976 0.44047 0.44965 0.45488 0.46271 Eigenvalues --- 0.46618 0.47047 0.47361 0.47528 0.47757 Eigenvalues --- 0.48006 0.48774 0.49092 0.50085 0.52005 Eigenvalues --- 0.53082 0.54515 0.55855 0.56673 0.61036 Eigenvalues --- 0.64138 0.67001 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.22158329D-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: 0.73890 0.26110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 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0.00574 -0.00000 0.00000 -0.00000 -0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 -0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 -0.00000 -0.00000 -0.88932 D39 1.15858 0.00000 -0.00000 0.00000 0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 -0.00000 0.00000 0.00000 -3.02601 D42 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0.00000 0.00000 -0.00000 0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.457266D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716876 2.570080 2 9 0 -3.569143 -1.124048 1.740373 3 9 0 -7.011474 -1.113607 -1.428647 4 8 0 -0.871650 0.275440 -1.264317 5 7 0 -2.122068 2.042587 0.714928 6 7 0 1.547887 -1.021100 0.236552 7 7 0 -1.813701 2.737686 -0.402156 8 7 0 -3.474247 3.765179 0.724597 9 7 0 8.648130 0.957596 -1.666380 10 6 0 -1.559276 -0.214786 -0.140718 11 6 0 -0.888224 -1.566558 0.262681 12 6 0 -1.431729 0.804094 1.016680 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806522 -2.523761 -0.929615 15 6 0 0.476515 -1.386716 0.873050 16 6 0 -3.968857 -0.899540 0.467971 17 6 0 -3.518353 -0.256801 -1.770156 18 6 0 2.650207 -0.972065 1.061019 19 6 0 -5.304776 -1.125914 0.179652 20 6 0 -4.850677 -0.470459 -2.111016 21 6 0 -3.113230 2.666946 1.370247 22 6 0 2.403007 -1.318235 2.367225 23 6 0 -5.723122 -0.901919 -1.123828 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654859 3.758621 -0.352608 26 6 0 5.122846 -0.581230 1.259909 27 6 0 4.015311 -0.150136 -0.842162 28 6 0 6.332347 -0.190437 0.709805 29 6 0 5.219924 0.242388 -1.403888 30 6 0 6.388327 0.225269 -0.629188 31 6 0 7.633875 0.628828 -1.201113 32 1 0 -1.530540 -2.010856 1.029097 33 1 0 -0.372758 1.027413 1.169511 34 1 0 -1.852052 0.410577 1.942026 35 1 0 -0.151250 -2.114461 -1.699837 36 1 0 -1.797562 -2.688148 -1.360246 37 1 0 -0.407129 -3.488992 -0.607517 38 1 0 -1.065083 1.231409 -1.326225 39 1 0 -2.813441 0.072268 -2.525209 40 1 0 -5.990430 -1.464579 0.947116 41 1 0 -5.210735 -0.308474 -3.120715 42 1 0 -3.527651 2.296576 2.297591 43 1 0 3.086168 -1.357584 3.203587 44 1 0 -2.668032 4.520423 -1.120093 45 1 0 5.101843 -0.905888 2.294910 46 1 0 3.106828 -0.138640 -1.433638 47 1 0 7.236277 -0.206992 1.309242 48 1 0 5.262424 0.563493 -2.439288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334423 8.720327 3.128543 4.804539 7 N 5.937191 4.752368 6.550037 2.773704 1.351343 8 N 7.162654 4.994532 6.399296 4.786185 2.189932 9 N 9.353059 12.853054 15.797772 9.552655 11.083547 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678124 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089022 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400787 5.655308 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836208 6.109230 4.205342 1.342262 22 C 1.712383 6.008097 10.152978 5.143080 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637320 11.138140 5.197244 6.608151 25 C 7.079318 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722166 12.439995 6.560456 7.724649 27 C 4.975927 8.071055 11.084323 4.923588 6.700745 28 C 6.078851 9.998660 13.545581 7.484102 8.744344 29 C 6.293703 9.434046 12.306357 6.093263 7.850793 30 C 6.767360 10.324084 13.490233 7.287879 8.805460 31 C 8.192128 11.714630 14.750393 8.513098 10.042328 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279248 3.895068 7.443584 2.595742 2.072996 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938150 2.533827 5.195793 36 H 4.783437 3.898557 5.446901 3.106343 5.176051 37 H 3.817936 4.593896 7.066405 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854691 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872050 3.465961 6.136059 4.881241 2.131899 43 H 2.446991 6.818262 11.112132 6.188154 6.699277 44 H 8.012784 6.391739 7.120603 4.611688 3.131301 45 H 4.435237 8.691439 12.674402 7.053103 7.960825 46 H 4.906616 7.457478 10.165167 4.003551 6.059327 47 H 6.777928 10.852832 14.536725 8.520236 9.643258 48 H 7.117243 9.915338 12.429104 6.252231 8.165018 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687231 12.670885 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431968 1.547241 13 C 4.673630 3.425575 4.414787 11.831377 1.535104 14 C 3.026743 5.382884 7.028793 10.102135 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930305 2.577881 17 C 5.502528 3.707319 4.733082 12.227381 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227875 3.868017 20 C 6.837828 4.736625 5.279763 13.581415 3.844575 21 C 6.050864 2.198907 1.324127 12.266726 3.605852 22 C 2.315013 6.473066 7.942382 7.775021 4.817371 23 C 7.398136 5.389908 5.500539 14.501209 4.333159 24 C 2.454108 6.699945 8.594400 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718759 4.127126 26 C 3.744473 7.867233 9.648204 4.833092 6.837163 27 C 2.830262 6.520007 8.595225 4.834193 5.618917 28 C 4.879040 8.727454 10.574327 3.510996 7.937361 29 C 4.215602 7.530064 9.619205 3.511841 6.911018 30 C 5.072752 8.581204 10.565702 2.592061 7.974751 31 C 6.467488 9.712997 11.701941 1.163303 9.292479 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456404 2.160460 34 H 4.064225 3.303346 3.920077 11.116369 2.194224 35 H 2.798590 5.290656 7.175678 9.320287 2.832340 36 H 4.064584 5.509797 6.985934 11.067866 2.767950 37 H 3.259606 6.386872 7.987787 10.143523 3.502252 38 H 3.787305 1.919167 4.053385 9.723024 1.934201 39 H 5.276737 3.551237 4.963416 11.527749 2.709451 40 H 7.584707 6.076564 5.807845 15.066012 4.730802 41 H 7.580109 5.311261 5.864851 13.992361 4.714054 42 H 6.404369 3.228132 2.152663 12.874610 4.015818 43 H 3.358992 7.333576 8.684880 7.746746 5.836996 44 H 7.093866 2.103204 2.150176 11.876350 4.960919 45 H 4.108615 8.268890 9.891111 5.633875 7.126038 46 H 2.449198 5.792134 7.950367 5.653488 4.842517 47 H 5.845615 9.669649 11.438324 3.493412 8.914269 48 H 4.844465 7.677797 9.828040 3.495098 7.240493 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573361 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703786 8.343266 6.612477 4.731476 27 C 5.222220 5.834046 7.068986 5.375111 4.122397 28 C 7.364121 7.833527 9.448040 7.687363 5.979005 29 C 6.584771 7.100645 8.339042 6.647900 5.508026 30 C 7.546806 8.012316 9.451809 7.708001 6.309100 31 C 8.921244 9.334587 10.751230 9.014036 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873534 8.608874 6.922706 4.862771 46 H 4.569124 5.243216 6.226848 4.610548 3.714439 47 H 8.303687 8.731679 10.430341 8.664093 6.875783 48 H 7.047568 7.537459 8.590385 6.974407 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823138 4.539403 4.998122 22 C 6.662065 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344961 7.247169 5.582476 5.079245 26 C 9.131678 9.162798 2.511226 10.497568 10.528370 27 C 8.125576 7.591353 2.482171 9.426572 8.962050 28 C 10.328413 10.158293 3.780536 11.686693 11.536701 29 C 9.446775 8.760184 3.762194 10.730757 10.120533 30 C 10.475697 9.983813 4.273635 11.798668 11.357600 31 C 11.821385 11.201801 5.702373 13.129902 12.565843 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169900 5.118118 35 H 4.555167 3.846196 4.095797 5.573915 4.995640 36 H 3.354999 3.006758 5.346972 4.136714 3.847507 37 H 4.532973 4.634491 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802748 7.097820 4.399690 5.370539 43 H 7.580684 8.340836 2.220200 8.922208 9.592992 44 H 5.795696 4.895661 7.950366 6.365758 5.536675 45 H 9.252856 9.552689 2.745431 10.621697 10.892862 46 H 7.366166 6.634775 2.669534 8.621629 7.993174 47 H 11.257992 11.186923 4.656070 12.625307 12.564316 48 H 9.788215 8.844358 4.629661 11.017197 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812902 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936442 0.000000 26 C 8.854139 3.027681 11.109459 1.403571 9.051366 27 C 7.977894 3.776790 9.771468 1.403093 7.746561 28 C 9.890386 4.411200 12.214858 2.425722 9.873888 29 C 9.111298 4.959018 11.006277 2.426447 8.687997 30 C 10.011949 5.219548 12.173842 2.803580 9.712894 31 C 11.236818 6.624657 13.444647 4.232337 10.787661 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826415 6.132547 4.651836 3.870960 34 H 2.647395 4.612495 5.109530 6.054388 4.137541 35 H 6.407854 4.868182 5.731300 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632293 5.934586 5.357813 7.592442 38 H 3.677856 5.671852 5.127317 5.626448 3.140401 39 H 4.690075 7.285652 3.373301 7.430873 4.281885 40 H 5.052407 8.513982 2.162603 9.986605 6.332230 41 H 5.781124 9.439606 2.145292 9.847984 5.544022 42 H 1.081150 6.945820 5.172675 8.202890 3.150063 43 H 7.615150 1.080629 9.825362 2.948839 8.472395 44 H 3.136140 8.483322 6.223776 8.498371 1.081456 45 H 9.005974 2.731113 11.351989 2.165336 9.430453 46 H 7.377141 4.041456 8.868292 2.147004 7.039482 47 H 10.741300 5.070965 13.204119 3.408789 10.785287 48 H 9.438678 5.900824 11.160649 3.409767 8.788996 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077182 7.520990 8.393964 33 H 5.726916 4.968762 6.830294 6.206185 7.042090 34 H 7.078006 6.518592 8.298432 7.825360 8.634195 35 H 6.239149 4.685553 7.179504 5.872975 7.027567 36 H 7.693918 6.363914 8.753233 7.604936 8.719589 37 H 6.520965 5.546259 7.618159 6.798612 7.744316 38 H 6.947246 5.287096 7.803143 6.362823 7.553245 39 H 8.816962 7.036615 9.704626 8.113030 9.396320 40 H 11.152715 10.249103 12.390746 11.580716 12.592615 41 H 11.227073 9.504567 12.162630 10.585348 11.875640 42 H 9.175492 8.528817 10.292029 9.718061 10.544334 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611922 8.158335 10.322187 8.977860 10.035287 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359719 3.254420 0.000000 34 H 9.995487 2.607709 1.779207 0.000000 35 H 8.269373 3.059453 4.260703 4.746757 0.000000 36 H 9.998983 2.497796 4.715414 4.528804 1.776171 37 H 9.053538 2.474964 4.853548 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314896 4.529922 4.582021 3.542638 40 H 13.950589 4.493969 6.149611 4.651046 6.443968 41 H 13.021037 5.801972 6.602777 6.117936 5.556876 42 H 11.815328 4.914417 3.582833 2.547754 6.843738 43 H 6.635425 5.144819 4.667959 5.394807 5.924298 44 H 11.012736 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.914003 7.086202 6.709220 46 H 4.597525 5.574535 4.499287 6.023889 3.819660 47 H 2.675549 8.954858 7.709779 9.131239 8.201740 48 H 2.676028 8.049927 6.707751 8.356737 6.084906 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358829 4.694182 43 H 6.815409 5.592007 6.667456 8.346794 9.353487 44 H 7.264908 8.338174 3.664634 4.667074 7.150659 45 H 8.008646 6.741312 7.464023 9.318909 11.187814 46 H 5.527967 4.924960 4.392427 6.023752 9.496642 47 H 9.741280 8.536225 8.827642 10.760010 13.291291 48 H 7.847350 7.205682 6.459285 8.091246 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663411 9.204561 2.256694 10.073632 0.000000 46 H 8.488635 7.991787 4.794800 7.426586 4.297770 47 H 13.212226 11.095352 4.704871 11.240349 2.452714 48 H 10.531463 10.134447 6.345759 8.960452 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797715976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2495 1014. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003019 -0.000002330 2 9 0.000000386 -0.000002189 -0.000000551 3 9 -0.000000337 0.000001471 0.000000236 4 8 -0.000000292 0.000001468 0.000000597 5 7 -0.000000023 -0.000000911 0.000003116 6 7 -0.000000094 -0.000000240 -0.000001639 7 7 -0.000000149 0.000000267 0.000003828 8 7 0.000000039 -0.000000983 0.000005373 9 7 -0.000000390 0.000002215 -0.000000566 10 6 -0.000000086 0.000000050 0.000000243 11 6 0.000000157 -0.000000317 -0.000001522 12 6 0.000000171 -0.000001236 0.000001388 13 6 -0.000000185 0.000000417 0.000000215 14 6 -0.000000121 0.000001065 -0.000002721 15 6 0.000000003 -0.000001178 -0.000001464 16 6 0.000000172 -0.000000672 -0.000000225 17 6 -0.000000241 0.000001975 0.000000695 18 6 0.000000476 -0.000001230 -0.000001346 19 6 0.000000174 -0.000000384 -0.000000056 20 6 -0.000000446 0.000002370 0.000000496 21 6 0.000000395 -0.000001882 0.000003889 22 6 0.000000441 -0.000002843 -0.000001886 23 6 -0.000000207 0.000001139 0.000000318 24 6 0.000000130 -0.000000488 -0.000001455 25 6 -0.000000241 0.000000456 0.000005092 26 6 0.000000405 -0.000001375 -0.000001617 27 6 -0.000000141 0.000001128 -0.000001031 28 6 0.000000165 -0.000000662 -0.000001524 29 6 -0.000000227 0.000001804 -0.000000683 30 6 -0.000000158 0.000000904 -0.000000943 31 6 -0.000000298 0.000001619 -0.000000745 32 1 0.000000314 -0.000001276 -0.000002022 33 1 0.000000188 -0.000001427 0.000001410 34 1 0.000000436 -0.000002368 0.000000933 35 1 -0.000000295 0.000001993 -0.000002400 36 1 -0.000000194 0.000001547 -0.000002726 37 1 -0.000000025 0.000000686 -0.000003983 38 1 -0.000000295 0.000001524 0.000001781 39 1 -0.000000538 0.000002906 0.000000758 40 1 0.000000231 -0.000001325 -0.000000396 41 1 -0.000000663 0.000003554 0.000000805 42 1 0.000000436 -0.000002844 0.000003557 43 1 0.000000730 -0.000003757 -0.000002186 44 1 -0.000000362 0.000001243 0.000006050 45 1 0.000000494 -0.000002622 -0.000002043 46 1 -0.000000334 0.000001768 -0.000000727 47 1 0.000000258 -0.000001376 -0.000001669 48 1 -0.000000543 0.000003033 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000041 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 81 Trust test= 0.00D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00035 0.00221 0.00258 0.00343 0.00513 Eigenvalues --- 0.00578 0.00977 0.01293 0.01440 0.01492 Eigenvalues --- 0.01800 0.01886 0.01972 0.02053 0.02066 Eigenvalues --- 0.02124 0.02134 0.02158 0.02161 0.02173 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02293 0.02467 Eigenvalues --- 0.02506 0.02630 0.02915 0.03875 0.04834 Eigenvalues --- 0.04866 0.04937 0.05497 0.05597 0.05684 Eigenvalues --- 0.05838 0.05904 0.06288 0.06737 0.06886 Eigenvalues --- 0.07474 0.08117 0.08636 0.09348 0.12368 Eigenvalues --- 0.14500 0.14921 0.15724 0.15979 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16009 0.16017 Eigenvalues --- 0.16036 0.16100 0.16124 0.16878 0.17211 Eigenvalues --- 0.18076 0.18753 0.20068 0.21824 0.22015 Eigenvalues --- 0.22648 0.22716 0.23370 0.23743 0.24143 Eigenvalues --- 0.24161 0.24597 0.24791 0.24966 0.25010 Eigenvalues --- 0.25099 0.25614 0.25877 0.26638 0.26794 Eigenvalues --- 0.27341 0.28483 0.29150 0.29665 0.30941 Eigenvalues --- 0.32250 0.32828 0.33602 0.34442 0.34515 Eigenvalues --- 0.34526 0.34562 0.34813 0.35034 0.35391 Eigenvalues --- 0.35399 0.35423 0.35436 0.35483 0.35555 Eigenvalues --- 0.35572 0.35624 0.35753 0.36009 0.36045 Eigenvalues --- 0.36361 0.41264 0.41968 0.42278 0.42368 Eigenvalues --- 0.42982 0.44144 0.45017 0.45482 0.46286 Eigenvalues --- 0.46546 0.46780 0.47370 0.47542 0.47759 Eigenvalues --- 0.47975 0.48774 0.48882 0.50235 0.52015 Eigenvalues --- 0.53088 0.54525 0.55848 0.56655 0.60942 Eigenvalues --- 0.64132 0.66987 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.58942573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50882 0.49118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.178554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716900 2.570073 2 9 0 -3.569139 -1.124040 1.740378 3 9 0 -7.011481 -1.113597 -1.428630 4 8 0 -0.871652 0.275428 -1.264326 5 7 0 -2.122055 2.042586 0.714919 6 7 0 1.547883 -1.021104 0.236551 7 7 0 -1.813692 2.737679 -0.402170 8 7 0 -3.474224 3.765186 0.724590 9 7 0 8.648122 0.957628 -1.666366 10 6 0 -1.559276 -0.214792 -0.140724 11 6 0 -0.888227 -1.566565 0.262677 12 6 0 -1.431720 0.804091 1.016671 13 6 0 -3.037260 -0.461102 -0.474548 14 6 0 -0.806527 -2.523769 -0.929618 15 6 0 0.476512 -1.386726 0.873047 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518358 -0.256807 -1.770155 18 6 0 2.650204 -0.972074 1.061018 19 6 0 -5.304777 -1.125904 0.179663 20 6 0 -4.850684 -0.470461 -2.111009 21 6 0 -3.113209 2.666953 1.370242 22 6 0 2.403005 -1.318256 2.367221 23 6 0 -5.723128 -0.901913 -1.123817 24 6 0 3.945435 -0.566072 0.496042 25 6 0 -2.654844 3.758619 -0.352621 26 6 0 5.122842 -0.581232 1.259911 27 6 0 4.015306 -0.150128 -0.842157 28 6 0 6.332342 -0.190430 0.709811 29 6 0 5.219918 0.242404 -1.403880 30 6 0 6.388321 0.225285 -0.629180 31 6 0 7.633867 0.628853 -1.201101 32 1 0 -1.530544 -2.010860 1.029093 33 1 0 -0.372747 1.027406 1.169497 34 1 0 -1.852041 0.410578 1.942020 35 1 0 -0.151253 -2.114472 -1.699840 36 1 0 -1.797567 -2.688153 -1.360250 37 1 0 -0.407138 -3.489002 -0.607519 38 1 0 -1.065083 1.231398 -1.326237 39 1 0 -2.813447 0.072257 -2.525212 40 1 0 -5.990430 -1.464564 0.947131 41 1 0 -5.210745 -0.308478 -3.120708 42 1 0 -3.527626 2.296589 2.297590 43 1 0 3.086166 -1.357610 3.203583 44 1 0 -2.668018 4.520418 -1.120108 45 1 0 5.101839 -0.905896 2.294911 46 1 0 3.106823 -0.138632 -1.433634 47 1 0 7.236271 -0.206986 1.309248 48 1 0 5.262417 0.563516 -2.439278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081776 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334418 8.720327 3.128543 4.804528 7 N 5.937203 4.752365 6.550035 2.773703 1.351343 8 N 7.162663 4.994533 6.399302 4.786186 2.189932 9 N 9.353059 12.853043 15.797773 9.552650 11.083517 10 C 3.864949 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678133 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914316 4.089027 6.382715 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305548 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258183 9.978303 4.400790 5.655300 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965123 3.836209 6.109237 4.205344 1.342262 22 C 1.712383 6.008091 10.152976 5.143087 5.873800 23 C 7.497421 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637312 11.138140 5.197245 6.608135 25 C 7.079329 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722157 12.439995 6.560458 7.724634 27 C 4.975927 8.071047 11.084325 4.923584 6.700723 28 C 6.078851 9.998651 13.545581 7.484101 8.744325 29 C 6.293703 9.434037 12.306359 6.093258 7.850766 30 C 6.767360 10.324073 13.490234 7.287876 8.805435 31 C 8.192128 11.714619 14.750395 8.513094 10.042301 32 H 2.768075 2.334148 6.073397 3.304698 4.108408 33 H 3.279261 3.895067 7.443584 2.595742 2.072995 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382077 4.949546 6.938158 2.533825 5.195792 36 H 4.783433 3.898566 5.446908 3.106338 5.176052 37 H 3.817927 4.593900 7.066408 3.849429 5.940391 38 H 5.212338 4.606790 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854694 40 H 6.937721 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872055 3.465964 6.136068 4.881243 2.131899 43 H 2.446991 6.818256 11.112129 6.188162 6.699280 44 H 8.012796 6.391737 7.120603 4.611688 3.131302 45 H 4.435237 8.691431 12.674401 7.053106 7.960815 46 H 4.906616 7.457470 10.165169 4.003546 6.059304 47 H 6.777928 10.852822 14.536724 8.520236 9.643240 48 H 7.117243 9.915329 12.429106 6.252224 8.164988 6 7 8 9 10 6 N 0.000000 7 N 5.082972 0.000000 8 N 6.954734 2.254490 0.000000 9 N 7.612480 10.687204 12.670845 0.000000 10 C 3.232169 2.974923 4.500669 10.387161 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580218 2.428534 3.609047 10.431945 1.547241 13 C 4.673629 3.425573 4.414791 11.831372 1.535104 14 C 3.026748 5.382882 7.028796 10.102144 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522930 4.316389 4.697886 12.930298 2.577881 17 C 5.502529 3.707318 4.733088 12.227381 2.548493 18 C 1.377410 5.985779 7.750060 6.865667 4.442677 19 C 6.853698 5.239607 5.250775 14.227871 3.868017 20 C 6.837830 4.736624 5.279770 13.581417 3.844575 21 C 6.050851 2.198906 1.324127 12.266689 3.605854 22 C 2.315013 6.473072 7.942382 7.775021 4.817373 23 C 7.398135 5.389906 5.500544 14.501209 4.333159 24 C 2.454108 6.699933 8.594380 5.395640 5.552541 25 C 6.391854 1.323749 1.353444 11.718725 4.127126 26 C 3.744474 7.867222 9.648184 4.833092 6.837160 27 C 2.830262 6.519987 8.595198 4.834193 5.618910 28 C 4.879040 8.727439 10.574301 3.510995 7.937356 29 C 4.215602 7.530039 9.619172 3.511841 6.911010 30 C 5.072752 8.581182 10.565670 2.592061 7.974744 31 C 6.467488 9.712972 11.701904 1.163303 9.292471 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958988 2.733403 4.160834 9.456377 2.160460 34 H 4.064212 3.303346 3.920077 11.116345 2.194224 35 H 2.798593 5.290654 7.175680 9.320295 2.832341 36 H 4.064587 5.509794 6.985938 11.067874 2.767949 37 H 3.259613 6.386870 7.987789 10.143539 3.502252 38 H 3.787303 1.919166 4.053386 9.723013 1.934201 39 H 5.276739 3.551237 4.963423 11.527751 2.709451 40 H 7.584705 6.076561 5.807848 15.066007 4.730802 41 H 7.580111 5.311260 5.864858 13.992366 4.714054 42 H 6.404355 3.228132 2.152663 12.874571 4.015820 43 H 3.358992 7.333584 8.684881 7.746746 5.836998 44 H 7.093858 2.103204 2.150176 11.876316 4.960919 45 H 4.108616 8.268885 9.891096 5.633875 7.126037 46 H 2.449198 5.792111 7.950340 5.653489 4.842509 47 H 5.845615 9.669635 11.438298 3.493412 8.914265 48 H 4.844465 7.677767 9.828003 3.495098 7.240484 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531171 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819913 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451834 5.913231 4.280114 2.220857 19 C 4.439255 4.407497 2.451854 4.839296 5.828560 20 C 4.747304 4.805848 2.442662 4.686893 6.174395 21 C 4.909166 2.534299 3.632320 6.128110 5.437427 22 C 3.914456 4.586224 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180839 6.531312 24 C 4.941633 5.573348 7.050610 5.333501 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172383 6.703773 8.343263 6.612481 4.731476 27 C 5.222220 5.834027 7.068983 5.375118 4.122397 28 C 7.364121 7.833511 9.448037 7.687369 5.979006 29 C 6.584771 7.100623 8.339038 6.647908 5.508027 30 C 7.546806 8.012296 9.451805 7.708009 6.309100 31 C 8.921244 9.334565 10.751225 9.014044 7.719610 32 H 1.094241 2.816712 2.633036 2.150308 2.107645 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129723 35 H 2.166750 4.187724 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750725 39 H 3.763580 3.871651 2.130677 3.648698 4.949811 40 H 5.148918 5.092491 3.427728 5.613996 6.467835 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940820 6.407425 5.623989 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359823 6.873526 8.608872 6.922709 4.862772 46 H 4.569124 5.243195 6.226844 4.610556 3.714438 47 H 8.303688 8.731664 10.430337 8.664099 6.875783 48 H 7.047568 7.537435 8.590380 6.974416 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777043 4.309827 6.823127 4.539408 4.998129 22 C 6.662062 7.301171 1.373723 8.014506 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806376 1.470258 9.272537 9.174834 25 C 4.909013 4.344963 7.247162 5.582476 5.079248 26 C 9.131673 9.162800 2.511226 10.497564 10.528371 27 C 8.125571 7.591354 2.482171 9.426569 8.962052 28 C 10.328407 10.158293 3.780536 11.686689 11.536703 29 C 9.446769 8.760185 3.762194 10.730754 10.120535 30 C 10.475691 9.983813 4.273635 11.798664 11.357602 31 C 11.821379 11.201801 5.702373 13.129898 12.565845 32 H 2.737748 3.855372 4.307987 3.968565 4.822489 33 H 4.139714 4.492841 3.626006 5.471877 5.749543 34 H 2.893114 4.123379 4.791461 4.169900 5.118118 35 H 4.555173 3.846201 4.095799 5.573922 4.995647 36 H 3.355006 3.006757 5.346974 4.136723 3.847509 37 H 4.532976 4.634490 4.297241 5.494612 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084147 42 H 3.709094 4.802756 7.097805 4.399698 5.370549 43 H 7.580680 8.340838 2.220200 8.922203 9.592993 44 H 5.795696 4.895663 7.950362 6.365757 5.536676 45 H 9.252851 9.552690 2.745431 10.621692 10.892863 46 H 7.366162 6.634775 2.669534 8.621627 7.993177 47 H 11.257986 11.186923 4.656070 12.625302 12.564317 48 H 9.788210 8.844358 4.629661 11.017195 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076299 8.854079 0.000000 24 C 7.812882 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632909 7.936427 0.000000 26 C 8.854118 3.027681 11.109458 1.403571 9.051352 27 C 7.977868 3.776790 9.771468 1.403093 7.746538 28 C 9.890360 4.411200 12.214857 2.425722 9.873868 29 C 9.111267 4.959018 11.006277 2.426447 8.687968 30 C 10.011918 5.219548 12.173842 2.803580 9.712867 31 C 11.236783 6.624657 13.444647 4.232337 10.787629 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826418 6.132547 4.651819 3.870960 34 H 2.647395 4.612491 5.109530 6.054372 4.137541 35 H 6.407855 4.868180 5.731308 4.899213 6.525042 36 H 6.153346 5.780611 4.319326 6.397744 6.581118 37 H 7.009289 4.632291 5.934588 5.357822 7.592442 38 H 3.677858 5.671859 5.127316 5.626445 3.140401 39 H 4.690081 7.285657 3.373301 7.430877 4.281889 40 H 5.052411 8.513977 2.162603 9.986600 6.332229 41 H 5.781132 9.439608 2.145292 9.847988 5.544025 42 H 1.081150 6.945814 5.172684 8.202868 3.150063 43 H 7.615149 1.080629 9.825360 2.948839 8.472402 44 H 3.136140 8.483327 6.223776 8.498358 1.081456 45 H 9.005958 2.731113 11.351988 2.165336 9.430444 46 H 7.377115 4.041456 8.868293 2.147004 7.039458 47 H 10.741274 5.070965 13.204118 3.408789 10.785267 48 H 9.438643 5.900825 11.160650 3.409767 8.788962 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141690 8.077183 7.520990 8.393964 33 H 5.726901 4.968737 6.830275 6.206158 7.042065 34 H 7.077990 6.518572 8.298413 7.825339 8.634174 35 H 6.239153 4.685560 7.179509 5.872983 7.027574 36 H 7.693922 6.363920 8.753239 7.604944 8.719596 37 H 6.520974 5.546272 7.618170 6.798627 7.744330 38 H 6.947244 5.287087 7.803138 6.362811 7.553236 39 H 8.816966 7.036618 9.704629 8.113032 9.396323 40 H 11.152709 10.249099 12.390740 11.580712 12.592609 41 H 11.227076 9.504571 12.162633 10.585353 11.875645 42 H 9.175468 8.528790 10.292000 9.718028 10.544301 43 H 2.920389 4.323115 4.256626 5.323688 5.300929 44 H 9.611910 8.158313 10.322168 8.977831 10.035260 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359693 3.254423 0.000000 34 H 9.995464 2.607711 1.779207 0.000000 35 H 8.269381 3.059453 4.260699 4.746757 0.000000 36 H 9.998991 2.497797 4.715413 4.528807 1.776171 37 H 9.053554 2.474963 4.853546 4.877972 1.774253 38 H 8.720691 4.034410 2.598005 3.460426 3.488482 39 H 10.545589 4.314893 4.529923 4.582021 3.542640 40 H 13.950583 4.493967 6.149611 4.651046 6.443976 41 H 13.021042 5.801968 6.602777 6.117936 5.556882 42 H 11.815292 4.914421 3.582831 2.547754 6.843741 43 H 6.635425 5.144818 4.667964 5.394805 5.924295 44 H 11.012705 6.969254 4.765678 5.189723 7.119828 45 H 4.581345 6.841912 5.913993 7.086190 6.709222 46 H 4.597525 5.574535 4.499261 6.023869 3.819669 47 H 2.675549 8.954859 7.709761 9.131221 8.201745 48 H 2.676028 8.049927 6.707721 8.356714 6.084916 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163702 4.706425 2.416180 0.000000 40 H 4.939765 6.139091 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420323 7.186805 4.508977 5.358836 4.694189 43 H 6.815407 5.592003 6.667465 8.346798 9.353481 44 H 7.264905 8.338173 3.664634 4.667076 7.150658 45 H 8.008649 6.741318 7.464024 9.318912 11.187808 46 H 5.527974 4.924974 4.392415 6.023754 9.496639 47 H 9.741286 8.536236 8.827638 10.760013 13.291284 48 H 7.847358 7.205698 6.459270 8.091248 11.925076 41 42 43 44 45 41 H 0.000000 42 H 6.243174 0.000000 43 H 10.485040 7.610272 0.000000 44 H 5.812581 4.167134 9.292801 0.000000 45 H 11.663414 9.204542 2.256694 10.073625 0.000000 46 H 8.488640 7.991761 4.794801 7.426562 4.297770 47 H 13.212230 11.095322 4.704871 11.240331 2.452714 48 H 10.531469 10.134412 6.345760 8.960417 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800515499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000531 -0.000003112 -0.000001938 2 9 0.000000415 -0.000002228 -0.000000405 3 9 -0.000000209 0.000001485 0.000000270 4 8 -0.000000251 0.000001450 0.000000626 5 7 0.000000161 -0.000000916 0.000002882 6 7 0.000000169 -0.000000277 -0.000001355 7 7 -0.000000160 0.000000502 0.000003696 8 7 0.000000034 -0.000000999 0.000005333 9 7 -0.000000375 0.000002210 -0.000000581 10 6 0.000000013 0.000000147 0.000000148 11 6 0.000000094 -0.000000408 -0.000001620 12 6 0.000000216 -0.000001318 0.000001356 13 6 -0.000000005 0.000000481 0.000000168 14 6 -0.000000123 0.000001060 -0.000002756 15 6 0.000000419 -0.000000967 -0.000001748 16 6 0.000000112 -0.000000708 -0.000000080 17 6 -0.000000461 0.000001996 0.000000423 18 6 0.000000140 -0.000001210 -0.000001760 19 6 -0.000000032 -0.000000408 -0.000000171 20 6 -0.000000396 0.000002352 0.000000619 21 6 0.000000081 -0.000001685 0.000004015 22 6 0.000000557 -0.000002746 -0.000002042 23 6 -0.000000218 0.000001159 0.000000185 24 6 0.000000104 -0.000000511 -0.000001380 25 6 -0.000000106 0.000000194 0.000005197 26 6 0.000000219 -0.000001385 -0.000001686 27 6 -0.000000199 0.000001081 -0.000000880 28 6 0.000000145 -0.000000699 -0.000001435 29 6 -0.000000330 0.000001792 -0.000000698 30 6 -0.000000106 0.000000921 -0.000001005 31 6 -0.000000271 0.000001631 -0.000000746 32 1 0.000000248 -0.000001315 -0.000001937 33 1 0.000000240 -0.000001442 0.000001410 34 1 0.000000375 -0.000002419 0.000001029 35 1 -0.000000299 0.000002004 -0.000002374 36 1 -0.000000216 0.000001548 -0.000002723 37 1 -0.000000027 0.000000689 -0.000003970 38 1 -0.000000334 0.000001529 0.000001823 39 1 -0.000000536 0.000002913 0.000000810 40 1 0.000000255 -0.000001335 -0.000000362 41 1 -0.000000639 0.000003549 0.000000865 42 1 0.000000401 -0.000002885 0.000003623 43 1 0.000000720 -0.000003768 -0.000002154 44 1 -0.000000368 0.000001233 0.000006082 45 1 0.000000515 -0.000002616 -0.000002056 46 1 -0.000000271 0.000001776 -0.000000699 47 1 0.000000300 -0.000001383 -0.000001659 48 1 -0.000000527 0.000003039 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001649 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 0.000000032 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 82 DE= -5.96D-11 DEPred=-3.18D-12 R= 1.87D+01 Trust test= 1.87D+01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00038 0.00204 0.00243 0.00345 0.00504 Eigenvalues --- 0.00579 0.00976 0.01290 0.01442 0.01490 Eigenvalues --- 0.01801 0.01901 0.01963 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02157 0.02162 0.02173 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02294 0.02464 Eigenvalues --- 0.02506 0.02641 0.02908 0.03876 0.04848 Eigenvalues --- 0.04871 0.04943 0.05497 0.05598 0.05685 Eigenvalues --- 0.05841 0.05912 0.06271 0.06739 0.06882 Eigenvalues --- 0.07478 0.08130 0.08655 0.09358 0.12373 Eigenvalues --- 0.14593 0.14927 0.15747 0.15980 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16010 0.16020 Eigenvalues --- 0.16036 0.16100 0.16126 0.16905 0.17306 Eigenvalues --- 0.18076 0.18734 0.20189 0.21850 0.22009 Eigenvalues --- 0.22660 0.22717 0.23381 0.23738 0.24152 Eigenvalues --- 0.24220 0.24610 0.24836 0.24963 0.25015 Eigenvalues --- 0.25099 0.25620 0.25876 0.26592 0.26809 Eigenvalues --- 0.27366 0.28420 0.29219 0.29713 0.30930 Eigenvalues --- 0.32345 0.32882 0.33650 0.34442 0.34506 Eigenvalues --- 0.34530 0.34555 0.34815 0.35016 0.35384 Eigenvalues --- 0.35395 0.35420 0.35437 0.35497 0.35557 Eigenvalues --- 0.35570 0.35630 0.35716 0.35989 0.36043 Eigenvalues --- 0.36358 0.41312 0.41951 0.42364 0.42435 Eigenvalues --- 0.42981 0.44181 0.44926 0.45506 0.46275 Eigenvalues --- 0.46617 0.47139 0.47373 0.47530 0.47740 Eigenvalues --- 0.47997 0.48780 0.49299 0.50078 0.52016 Eigenvalues --- 0.53070 0.54587 0.55864 0.56677 0.60986 Eigenvalues --- 0.64121 0.66963 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.03632099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.81862192D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 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2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 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0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.075580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716861 2.570082 2 9 0 -3.569146 -1.124058 1.740368 3 9 0 -7.011469 -1.113611 -1.428661 4 8 0 -0.871649 0.275451 -1.264309 5 7 0 -2.122078 2.042587 0.714940 6 7 0 1.547889 -1.021098 0.236551 7 7 0 -1.813709 2.737692 -0.402140 8 7 0 -3.474264 3.765173 0.724610 9 7 0 8.648138 0.957568 -1.666392 10 6 0 -1.559277 -0.214781 -0.140714 11 6 0 -0.888222 -1.566552 0.262681 12 6 0 -1.431736 0.804094 1.016688 13 6 0 -3.037258 -0.461097 -0.474550 14 6 0 -0.806519 -2.523752 -0.929617 15 6 0 0.476517 -1.386709 0.873051 16 6 0 -3.968857 -0.899545 0.467966 17 6 0 -3.518350 -0.256794 -1.770157 18 6 0 2.650209 -0.972059 1.061018 19 6 0 -5.304774 -1.125921 0.179642 20 6 0 -4.850672 -0.470454 -2.111021 21 6 0 -3.113246 2.666938 1.370256 22 6 0 2.403007 -1.318223 2.367226 23 6 0 -5.723118 -0.901921 -1.123838 24 6 0 3.945442 -0.566071 0.496038 25 6 0 -2.654872 3.758623 -0.352592 26 6 0 5.122846 -0.581210 1.259913 27 6 0 4.015318 -0.150162 -0.842172 28 6 0 6.332348 -0.190424 0.709806 29 6 0 5.219933 0.242354 -1.403900 30 6 0 6.388333 0.225255 -0.629195 31 6 0 7.633882 0.628807 -1.201123 32 1 0 -1.530537 -2.010854 1.029096 33 1 0 -0.372765 1.027417 1.169523 34 1 0 -1.852059 0.410573 1.942032 35 1 0 -0.151248 -2.114448 -1.699839 36 1 0 -1.797558 -2.688141 -1.360248 37 1 0 -0.407122 -3.488983 -0.607523 38 1 0 -1.065084 1.231420 -1.326213 39 1 0 -2.813436 0.072281 -2.525207 40 1 0 -5.990429 -1.464592 0.947104 41 1 0 -5.210728 -0.308465 -3.120721 42 1 0 -3.527670 2.296562 2.297596 43 1 0 3.086168 -1.357570 3.203588 44 1 0 -2.668044 4.520428 -1.120073 45 1 0 5.101839 -0.905845 2.294921 46 1 0 3.106839 -0.138681 -1.433653 47 1 0 7.236274 -0.206963 1.309248 48 1 0 5.262436 0.563438 -2.439307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615392 4.273546 6.297133 0.000000 5 N 5.081757 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334427 8.720327 3.128544 4.804548 7 N 5.937181 4.752369 6.550037 2.773705 1.351343 8 N 7.162645 4.994531 6.399291 4.786184 2.189932 9 N 9.353059 12.853063 15.797772 9.552660 11.083572 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678116 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914326 4.089019 6.382707 2.819894 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258194 9.978304 4.400785 5.655314 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663331 21 C 5.965108 3.836206 6.109225 4.205341 1.342262 22 C 1.712383 6.008100 10.152979 5.143075 5.873797 23 C 7.497425 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637326 11.138140 5.197245 6.608163 25 C 7.079308 5.390450 6.623936 4.017909 2.090041 26 C 4.703976 8.722169 12.439995 6.560452 7.724650 27 C 4.975927 8.071065 11.084324 4.923596 6.700775 28 C 6.078851 9.998665 13.545581 7.484099 8.744351 29 C 6.293704 9.434056 12.306358 6.093271 7.850824 30 C 6.767360 10.324091 13.490233 7.287883 8.805481 31 C 8.192129 11.714638 14.750393 8.513103 10.042352 32 H 2.768077 2.334147 6.073404 3.304698 4.108406 33 H 3.279237 3.895068 7.443584 2.595741 2.072995 34 H 3.419286 2.311741 6.348560 3.355604 2.059644 35 H 4.382086 4.949538 6.938144 2.533828 5.195793 36 H 4.783441 3.898551 5.446897 3.106347 5.176051 37 H 3.817943 4.593894 7.066403 3.849431 5.940391 38 H 5.212319 4.606791 6.392899 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324151 3.854690 40 H 6.937728 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457059 42 H 5.872044 3.465957 6.136051 4.881240 2.131899 43 H 2.446990 6.818266 11.112134 6.188149 6.699274 44 H 8.012774 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691440 12.674401 7.053094 7.960814 46 H 4.906617 7.457489 10.165169 4.003567 6.059369 47 H 6.777928 10.852835 14.536724 8.520232 9.643259 48 H 7.117244 9.915350 12.429105 6.252245 8.165060 6 7 8 9 10 6 N 0.000000 7 N 5.082988 0.000000 8 N 6.954755 2.254490 0.000000 9 N 7.612480 10.687255 12.670919 0.000000 10 C 3.232175 2.974925 4.500666 10.387176 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580238 2.428534 3.609047 10.431987 1.547241 13 C 4.673632 3.425575 4.414784 11.831381 1.535104 14 C 3.026740 5.382885 7.028791 10.102127 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522936 4.316392 4.697880 12.930310 2.577881 17 C 5.502528 3.707319 4.733077 12.227382 2.548493 18 C 1.377410 5.985786 7.750077 6.865667 4.442679 19 C 6.853702 5.239610 5.250767 14.227879 3.868017 20 C 6.837828 4.736625 5.279757 13.581415 3.844575 21 C 6.050874 2.198907 1.324127 12.266757 3.605851 22 C 2.315013 6.473062 7.942381 7.775021 4.817369 23 C 7.398136 5.389909 5.500533 14.501210 4.333159 24 C 2.454107 6.699954 8.594414 5.395640 5.552548 25 C 6.391872 1.323749 1.353444 11.718789 4.127126 26 C 3.744474 7.867230 9.648207 4.833093 6.837162 27 C 2.830261 6.520037 8.595260 4.834193 5.618926 28 C 4.879040 8.727458 10.574337 3.510996 7.937362 29 C 4.215602 7.530096 9.619245 3.511841 6.911028 30 C 5.072751 8.581223 10.565729 2.592061 7.974757 31 C 6.467488 9.713019 11.701972 1.163303 9.292485 32 H 3.329332 4.967626 6.101907 10.939955 2.143632 33 H 2.959014 2.733401 4.160835 9.456426 2.160460 34 H 4.064234 3.303346 3.920077 11.116388 2.194224 35 H 2.798587 5.290658 7.175676 9.320279 2.832340 36 H 4.064581 5.509800 6.985931 11.067859 2.767950 37 H 3.259600 6.386873 7.987786 10.143508 3.502252 38 H 3.787308 1.919167 4.053384 9.723035 1.934201 39 H 5.276736 3.551237 4.963411 11.527749 2.709451 40 H 7.584709 6.076565 5.807842 15.066017 4.730801 41 H 7.580107 5.311261 5.864844 13.992358 4.714054 42 H 6.404379 3.228132 2.152663 12.874643 4.015816 43 H 3.358992 7.333569 8.684878 7.746747 5.836993 44 H 7.093873 2.103204 2.150176 11.876381 4.960919 45 H 4.108616 8.268875 9.891098 5.633875 7.126033 46 H 2.449196 5.792178 7.950414 5.653488 4.842532 47 H 5.845615 9.669645 11.438326 3.493412 8.914268 48 H 4.844464 7.677842 9.828093 3.495098 7.240506 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908897 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819905 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451849 5.913233 4.280111 2.220856 19 C 4.439255 4.407497 2.451855 4.839287 5.828564 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909164 2.534299 3.632312 6.128105 5.437432 22 C 3.914456 4.586223 6.197325 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180831 6.531314 24 C 4.941632 5.573372 7.050614 5.333492 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172382 6.703787 8.343265 6.612479 4.731476 27 C 5.222219 5.834070 7.068993 5.375099 4.122397 28 C 7.364121 7.833533 9.448040 7.687363 5.979005 29 C 6.584770 7.100669 8.339049 6.647887 5.508026 30 C 7.546805 8.012332 9.451812 7.707995 6.309100 31 C 8.921243 9.334605 10.751234 9.014028 7.719610 32 H 1.094241 2.816709 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129730 35 H 2.166750 4.187727 3.544567 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784899 3.750719 39 H 3.763582 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092491 3.427728 5.613985 6.467839 41 H 5.631541 5.712856 3.427753 5.394950 7.032608 42 H 5.102080 2.874217 3.940810 6.407417 5.623996 43 H 4.948574 5.465051 7.199216 5.796239 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359824 6.873527 8.608871 6.922713 4.862772 46 H 4.569122 5.243249 6.226857 4.610529 3.714438 47 H 8.303687 8.731680 10.430339 8.664095 6.875783 48 H 7.047567 7.537490 8.590394 6.974390 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777036 4.309816 6.823147 4.539399 4.998117 22 C 6.662067 7.301167 1.373723 8.014512 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921371 7.806375 1.470258 9.272543 9.174831 25 C 4.909013 4.344958 7.247174 5.582475 5.079243 26 C 9.131680 9.162796 2.511226 10.497569 10.528367 27 C 8.125583 7.591356 2.482171 9.426576 8.962051 28 C 10.328415 10.158291 3.780536 11.686695 11.536699 29 C 9.446782 8.760187 3.762194 10.730762 10.120534 30 C 10.475702 9.983813 4.273635 11.798672 11.357599 31 C 11.821391 11.201802 5.702373 13.129906 12.565842 32 H 2.737751 3.855379 4.307986 3.968570 4.822496 33 H 4.139715 4.492841 3.626024 5.471877 5.749542 34 H 2.893114 4.123378 4.791479 4.169901 5.118117 35 H 4.555163 3.846193 4.095796 5.573910 4.995635 36 H 3.354994 3.006759 5.346971 4.136709 3.847506 37 H 4.532971 4.634491 4.297233 5.494606 5.578276 38 H 4.023927 2.903511 4.935341 5.079334 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148590 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709082 4.802742 7.097830 4.399684 5.370532 43 H 7.580686 8.340834 2.220200 8.922210 9.592991 44 H 5.795696 4.895660 7.950370 6.365758 5.536673 45 H 9.252855 9.552684 2.745431 10.621697 10.892858 46 H 7.366175 6.634780 2.669534 8.621636 7.993177 47 H 11.257993 11.186919 4.656070 12.625308 12.564312 48 H 9.788224 8.844362 4.629661 11.017203 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076288 8.854081 0.000000 24 C 7.812917 2.538933 9.809070 0.000000 25 C 2.090476 7.665110 5.632906 7.936454 0.000000 26 C 8.854142 3.027681 11.109458 1.403571 9.051365 27 C 7.977927 3.776791 9.771470 1.403093 7.746595 28 C 9.890397 4.411200 12.214858 2.425722 9.873894 29 C 9.111335 4.959018 11.006279 2.426447 8.688035 30 C 10.011974 5.219548 12.173843 2.803580 9.712917 31 C 11.236847 6.624657 13.444648 4.232337 10.787688 32 H 4.950060 4.212256 4.841756 5.688400 6.038216 33 H 3.199774 3.826413 6.132546 4.651849 3.870960 34 H 2.647395 4.612496 5.109530 6.054400 4.137541 35 H 6.407852 4.868184 5.731295 4.899206 6.525042 36 H 6.153337 5.780613 4.319316 6.397737 6.581119 37 H 7.009285 4.632295 5.934584 5.357806 7.592442 38 H 3.677856 5.671845 5.127317 5.626451 3.140401 39 H 4.690071 7.285649 3.373301 7.430872 4.281883 40 H 5.052404 8.513985 2.162603 9.986608 6.332229 41 H 5.781119 9.439604 2.145292 9.847982 5.544019 42 H 1.081150 6.945823 5.172668 8.202907 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472390 44 H 3.136140 8.483317 6.223775 8.498381 1.081456 45 H 9.005964 2.731112 11.351988 2.165336 9.430437 46 H 7.377185 4.041457 8.868295 2.147004 7.039530 47 H 10.741303 5.070965 13.204118 3.408789 10.785284 48 H 9.438725 5.900825 11.160652 3.409767 8.789048 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141688 8.077182 7.520988 8.393963 33 H 5.726918 4.968792 6.830301 6.206215 7.042109 34 H 7.078010 6.518615 8.298439 7.825384 8.634212 35 H 6.239152 4.685540 7.179504 5.872962 7.027561 36 H 7.693919 6.363904 8.753233 7.604926 8.719583 37 H 6.520967 5.546239 7.618156 6.798591 7.744304 38 H 6.947241 5.287112 7.803142 6.362840 7.553253 39 H 8.816958 7.036617 9.704622 8.113031 9.396319 40 H 11.152717 10.249108 12.390748 11.580721 12.592619 41 H 11.227069 9.504566 12.162626 10.585347 11.875638 42 H 9.175499 8.528850 10.292042 9.718097 10.544361 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611920 8.158369 10.322191 8.977898 10.035310 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359740 3.254419 0.000000 34 H 9.995506 2.607707 1.779207 0.000000 35 H 8.269366 3.059453 4.260707 4.746758 0.000000 36 H 9.998977 2.497796 4.715416 4.528803 1.776171 37 H 9.053525 2.474964 4.853549 4.877972 1.774253 38 H 8.720712 4.034410 2.598003 3.460425 3.488485 39 H 10.545586 4.314899 4.529921 4.582020 3.542635 40 H 13.950593 4.493970 6.149612 4.651046 6.443963 41 H 13.021035 5.801975 6.602776 6.117935 5.556871 42 H 11.815358 4.914414 3.582834 2.547754 6.843736 43 H 6.635426 5.144819 4.667955 5.394807 5.924300 44 H 11.012764 6.969254 4.765677 5.189723 7.119830 45 H 4.581345 6.841912 5.913993 7.086197 6.709229 46 H 4.597525 5.574532 4.499328 6.023919 3.819638 47 H 2.675550 8.954858 7.709780 9.131242 8.201743 48 H 2.676028 8.049924 6.707788 8.356766 6.084888 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163711 4.706428 2.416180 0.000000 40 H 4.939748 6.139083 6.057679 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420310 7.186798 4.508974 5.358823 4.694176 43 H 6.815410 5.592009 6.667449 8.346790 9.353491 44 H 7.264909 8.338174 3.664635 4.667071 7.150659 45 H 8.008653 6.741323 7.464011 9.318903 11.187815 46 H 5.527951 4.924930 4.392455 6.023757 9.496648 47 H 9.741283 8.536227 8.827636 10.760005 13.291293 48 H 7.847334 7.205654 6.459311 8.091250 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243157 0.000000 43 H 10.485037 7.610280 0.000000 44 H 5.812577 4.167134 9.292786 0.000000 45 H 11.663407 9.204555 2.256692 10.073614 0.000000 46 H 8.488636 7.991829 4.794802 7.426635 4.297770 47 H 13.212221 11.095358 4.704870 11.240345 2.452713 48 H 10.531463 10.134493 6.345761 8.960506 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795457243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3452 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3562 3041. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000618 -0.000003091 -0.000002238 2 9 0.000000400 -0.000002184 -0.000000556 3 9 -0.000000258 0.000001479 0.000000273 4 8 -0.000000288 0.000001424 0.000000600 5 7 0.000000107 -0.000001067 0.000003059 6 7 0.000000151 -0.000000210 -0.000001486 7 7 -0.000000176 0.000000386 0.000003780 8 7 0.000000083 -0.000000961 0.000005316 9 7 -0.000000395 0.000002222 -0.000000564 10 6 -0.000000008 0.000000064 0.000000176 11 6 0.000000046 -0.000000313 -0.000001564 12 6 0.000000159 -0.000001248 0.000001423 13 6 -0.000000106 0.000000456 0.000000172 14 6 -0.000000099 0.000001044 -0.000002735 15 6 0.000000088 -0.000001142 -0.000001527 16 6 0.000000051 -0.000000735 -0.000000083 17 6 -0.000000318 0.000001973 0.000000594 18 6 0.000000239 -0.000001259 -0.000001582 19 6 0.000000220 -0.000000377 -0.000000029 20 6 -0.000000468 0.000002350 0.000000564 21 6 0.000000267 -0.000001726 0.000003945 22 6 0.000000608 -0.000002771 -0.000001948 23 6 -0.000000264 0.000001165 0.000000173 24 6 0.000000164 -0.000000500 -0.000001387 25 6 -0.000000274 0.000000391 0.000005146 26 6 0.000000233 -0.000001411 -0.000001655 27 6 -0.000000198 0.000001088 -0.000000895 28 6 0.000000171 -0.000000767 -0.000001225 29 6 -0.000000489 0.000001817 -0.000000833 30 6 -0.000000253 0.000000889 -0.000000933 31 6 0.000000020 0.000001713 -0.000000880 32 1 0.000000273 -0.000001268 -0.000001998 33 1 0.000000209 -0.000001424 0.000001414 34 1 0.000000415 -0.000002392 0.000000962 35 1 -0.000000288 0.000002009 -0.000002399 36 1 -0.000000200 0.000001556 -0.000002720 37 1 -0.000000030 0.000000698 -0.000003966 38 1 -0.000000311 0.000001530 0.000001799 39 1 -0.000000518 0.000002898 0.000000775 40 1 0.000000218 -0.000001323 -0.000000399 41 1 -0.000000653 0.000003552 0.000000816 42 1 0.000000446 -0.000002874 0.000003578 43 1 0.000000697 -0.000003754 -0.000002181 44 1 -0.000000355 0.000001226 0.000006055 45 1 0.000000530 -0.000002621 -0.000002090 46 1 -0.000000283 0.000001794 -0.000000713 47 1 0.000000324 -0.000001378 -0.000001681 48 1 -0.000000505 0.000003074 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000043 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 83 DE= 4.64D-11 DEPred=-4.08D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00034 0.00234 0.00290 0.00341 0.00513 Eigenvalues --- 0.00581 0.00976 0.01292 0.01442 0.01490 Eigenvalues --- 0.01800 0.01884 0.01970 0.02054 0.02066 Eigenvalues --- 0.02124 0.02133 0.02158 0.02162 0.02174 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02465 Eigenvalues --- 0.02506 0.02636 0.02912 0.03877 0.04821 Eigenvalues --- 0.04846 0.04932 0.05495 0.05594 0.05684 Eigenvalues --- 0.05831 0.05903 0.06283 0.06736 0.06884 Eigenvalues --- 0.07474 0.08121 0.08634 0.09349 0.12363 Eigenvalues --- 0.14398 0.14874 0.15729 0.15976 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16007 0.16024 Eigenvalues --- 0.16036 0.16099 0.16126 0.16901 0.17265 Eigenvalues --- 0.18064 0.18728 0.20091 0.21723 0.22010 Eigenvalues --- 0.22601 0.22717 0.23382 0.23732 0.24133 Eigenvalues --- 0.24161 0.24588 0.24829 0.24971 0.25018 Eigenvalues --- 0.25101 0.25615 0.25877 0.26582 0.26814 Eigenvalues --- 0.27346 0.28419 0.29203 0.29679 0.30884 Eigenvalues --- 0.32301 0.32823 0.33615 0.34442 0.34504 Eigenvalues --- 0.34531 0.34555 0.34816 0.34991 0.35373 Eigenvalues --- 0.35396 0.35418 0.35431 0.35493 0.35559 Eigenvalues --- 0.35568 0.35631 0.35714 0.35984 0.36039 Eigenvalues --- 0.36370 0.41233 0.41865 0.42241 0.42378 Eigenvalues --- 0.42976 0.44067 0.44943 0.45491 0.46291 Eigenvalues --- 0.46630 0.47085 0.47363 0.47523 0.47738 Eigenvalues --- 0.47999 0.48760 0.49106 0.50093 0.52003 Eigenvalues --- 0.53075 0.54567 0.55843 0.56657 0.60951 Eigenvalues --- 0.64144 0.66964 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.36317822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04060 0.95940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 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1.92737 A55 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 0.00000 0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 -0.00000 0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 0.00000 -0.00000 2.00229 A67 2.12288 0.00000 -0.00000 0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 0.00000 2.15801 A69 2.10989 0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10155 0.00000 -0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 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0.00000 -0.00000 -0.72242 D7 1.40045 0.00000 -0.00000 0.00000 -0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 0.00000 3.11309 D9 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 -0.00000 0.00000 -0.98309 D11 1.10345 0.00000 0.00000 -0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 -0.00000 0.00000 -3.12113 D13 2.12439 0.00000 0.00001 -0.00001 0.00000 2.12440 D14 -2.07225 0.00000 0.00001 -0.00001 0.00000 -2.07224 D15 -0.01364 0.00000 0.00001 -0.00001 0.00000 -0.01364 D16 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 -0.00000 0.00000 -3.13877 D18 -3.11441 -0.00000 -0.00000 0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 -0.00000 0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 -0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 -0.00000 0.00000 0.00000 -3.11941 D22 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 0.00000 0.00000 -0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 -0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D26 0.00704 0.00000 -0.00000 0.00000 -0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 0.00001 -0.00001 0.00000 -0.92028 D31 1.24953 0.00000 0.00001 -0.00001 0.00000 1.24953 D32 -2.98550 0.00000 0.00001 -0.00001 0.00000 -2.98550 D33 -2.99049 0.00000 0.00001 -0.00001 0.00000 -2.99049 D34 -0.82067 0.00000 0.00001 -0.00001 0.00000 -0.82067 D35 1.22748 0.00000 0.00001 -0.00001 0.00000 1.22749 D36 1.17589 0.00000 0.00001 -0.00001 0.00000 1.17589 D37 -2.93749 0.00000 0.00001 -0.00001 0.00000 -2.93748 D38 -0.88933 0.00000 0.00001 -0.00001 0.00000 -0.88933 D39 1.15859 -0.00000 -0.00000 0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 0.00000 -0.00000 -3.07387 D43 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0.00000 0.00214 D80 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 -0.00000 0.00000 0.00000 0.00096 D86 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 -0.00000 -0.00000 0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 -0.00000 0.00000 0.00000 0.00096 D89 -3.06628 0.00000 0.00001 0.00001 0.00002 -3.06626 D90 0.07586 0.00000 0.00001 0.00000 0.00002 0.07588 D91 0.07835 0.00000 0.00001 0.00000 0.00002 0.07837 D92 -3.06270 0.00000 0.00002 0.00000 0.00002 -3.06268 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D98 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3.14012 D116 -0.00041 -0.00000 -0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.471767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716870 2.570081 2 9 0 -3.569145 -1.124050 1.740372 3 9 0 -7.011472 -1.113609 -1.428652 4 8 0 -0.871650 0.275443 -1.264314 5 7 0 -2.122071 2.042588 0.714931 6 7 0 1.547887 -1.021099 0.236552 7 7 0 -1.813703 2.737688 -0.402152 8 7 0 -3.474252 3.765177 0.724599 9 7 0 8.648132 0.957587 -1.666385 10 6 0 -1.559277 -0.214785 -0.140717 11 6 0 -0.888223 -1.566556 0.262682 12 6 0 -1.431731 0.804094 1.016683 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806521 -2.523759 -0.929614 15 6 0 0.476515 -1.386713 0.873052 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518352 -0.256800 -1.770157 18 6 0 2.650207 -0.972062 1.061019 19 6 0 -5.304775 -1.125916 0.179649 20 6 0 -4.850675 -0.470459 -2.111018 21 6 0 -3.113235 2.666944 1.370248 22 6 0 2.403007 -1.318230 2.367226 23 6 0 -5.723121 -0.901921 -1.123832 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654863 3.758622 -0.352605 26 6 0 5.122847 -0.581230 1.259908 27 6 0 4.015311 -0.150138 -0.842163 28 6 0 6.332348 -0.190439 0.709803 29 6 0 5.219925 0.242384 -1.403890 30 6 0 6.388329 0.225265 -0.629191 31 6 0 7.633877 0.628822 -1.201117 32 1 0 -1.530539 -2.010854 1.029098 33 1 0 -0.372760 1.027415 1.169515 34 1 0 -1.852054 0.410577 1.942028 35 1 0 -0.151249 -2.114458 -1.699836 36 1 0 -1.797561 -2.688147 -1.360245 37 1 0 -0.407127 -3.488990 -0.607516 38 1 0 -1.065084 1.231412 -1.326221 39 1 0 -2.813438 0.072270 -2.525209 40 1 0 -5.990430 -1.464583 0.947112 41 1 0 -5.210732 -0.308474 -3.120718 42 1 0 -3.527658 2.296572 2.297591 43 1 0 3.086168 -1.357577 3.203588 44 1 0 -2.668035 4.520424 -1.120089 45 1 0 5.101844 -0.905887 2.294910 46 1 0 3.106829 -0.138641 -1.433639 47 1 0 7.236278 -0.206995 1.309240 48 1 0 5.262425 0.563488 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081763 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334425 8.720326 3.128543 4.804542 7 N 5.937188 4.752368 6.550037 2.773705 1.351343 8 N 7.162652 4.994532 6.399295 4.786185 2.189932 9 N 9.353059 12.853057 15.797771 9.552656 11.083554 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089021 6.382709 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978303 4.400786 5.655310 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836207 6.109229 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143078 5.873798 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138139 5.197244 6.608154 25 C 7.079315 5.390450 6.623938 4.017910 2.090041 26 C 4.703976 8.722168 12.439995 6.560456 7.724653 27 C 4.975927 8.071057 11.084322 4.923588 6.700750 28 C 6.078851 9.998663 13.545581 7.484101 8.744349 29 C 6.293703 9.434048 12.306356 6.093263 7.850799 30 C 6.767360 10.324086 13.490233 7.287879 8.805466 31 C 8.192128 11.714632 14.750393 8.513099 10.042335 32 H 2.768077 2.334147 6.073402 3.304698 4.108406 33 H 3.279244 3.895068 7.443584 2.595742 2.072996 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938148 2.533828 5.195793 36 H 4.783438 3.898555 5.446899 3.106345 5.176051 37 H 3.817937 4.593895 7.066404 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465959 6.136056 4.881241 2.131899 43 H 2.446991 6.818264 11.112133 6.188152 6.699276 44 H 8.012781 6.391739 7.120603 4.611688 3.131301 45 H 4.435236 8.691441 12.674402 7.053101 7.960828 46 H 4.906616 7.457479 10.165166 4.003552 6.059332 47 H 6.777928 10.852835 14.536725 8.520236 9.643263 48 H 7.117244 9.915341 12.429102 6.252232 8.165025 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687237 12.670895 0.000000 10 C 3.232173 2.974924 4.500667 10.387171 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431973 1.547241 13 C 4.673631 3.425575 4.414786 11.831377 1.535104 14 C 3.026742 5.382885 7.028793 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697882 12.930306 2.577881 17 C 5.502528 3.707320 4.733081 12.227381 2.548493 18 C 1.377410 5.985784 7.750073 6.865667 4.442678 19 C 6.853700 5.239610 5.250770 14.227876 3.868017 20 C 6.837828 4.736626 5.279761 13.581414 3.844575 21 C 6.050867 2.198907 1.324127 12.266736 3.605852 22 C 2.315013 6.473065 7.942382 7.775021 4.817371 23 C 7.398135 5.389909 5.500537 14.501208 4.333159 24 C 2.454107 6.699948 8.594404 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718768 4.127126 26 C 3.744473 7.867235 9.648209 4.833093 6.837164 27 C 2.830262 6.520012 8.595231 4.834193 5.618918 28 C 4.879040 8.727458 10.574334 3.510996 7.937362 29 C 4.215602 7.530069 9.619213 3.511841 6.911019 30 C 5.072751 8.581209 10.565710 2.592061 7.974753 31 C 6.467488 9.713003 11.701951 1.163303 9.292480 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959006 2.733402 4.160835 9.456411 2.160460 34 H 4.064228 3.303346 3.920077 11.116375 2.194224 35 H 2.798588 5.290657 7.175678 9.320284 2.832340 36 H 4.064583 5.509799 6.985933 11.067864 2.767950 37 H 3.259604 6.386873 7.987786 10.143519 3.502252 38 H 3.787306 1.919167 4.053385 9.723027 1.934201 39 H 5.276736 3.551238 4.963415 11.527748 2.709451 40 H 7.584708 6.076564 5.807844 15.066014 4.730802 41 H 7.580108 5.311262 5.864849 13.992359 4.714054 42 H 6.404372 3.228132 2.152663 12.874620 4.015817 43 H 3.358992 7.333573 8.684879 7.746745 5.836995 44 H 7.093868 2.103204 2.150176 11.876359 4.960919 45 H 4.108615 8.268892 9.891115 5.633876 7.126038 46 H 2.449198 5.792139 7.950373 5.653489 4.842518 47 H 5.845615 9.669652 11.438331 3.493412 8.914270 48 H 4.844465 7.677804 9.828049 3.495098 7.240494 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451845 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586224 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573365 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703789 8.343266 6.612475 4.731475 27 C 5.222220 5.834050 7.068987 5.375109 4.122397 28 C 7.364120 7.833531 9.448041 7.687361 5.979005 29 C 6.584771 7.100650 8.339043 6.647897 5.508026 30 C 7.546805 8.012321 9.451809 7.707999 6.309100 31 C 8.921244 9.334592 10.751230 9.014034 7.719610 32 H 1.094241 2.816709 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940813 6.407419 5.623994 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359822 6.873537 8.608874 6.922705 4.862770 46 H 4.569123 5.243220 6.226848 4.610546 3.714438 47 H 8.303687 8.731683 10.430341 8.664092 6.875783 48 H 7.047568 7.537464 8.590385 6.974405 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309820 6.823141 4.539402 4.998121 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806374 1.470258 9.272541 9.174831 25 C 4.909013 4.344960 7.247170 5.582476 5.079245 26 C 9.131680 9.162798 2.511226 10.497569 10.528369 27 C 8.125577 7.591352 2.482171 9.426572 8.962048 28 C 10.328414 10.158292 3.780536 11.686694 11.536700 29 C 9.446776 8.760184 3.762194 10.730758 10.120531 30 C 10.475698 9.983812 4.273635 11.798669 11.357599 31 C 11.821387 11.201801 5.702373 13.129903 12.565842 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749543 34 H 2.893114 4.123379 4.791475 4.169901 5.118118 35 H 4.555166 3.846195 4.095796 5.573913 4.995638 36 H 3.354997 3.006758 5.346972 4.136712 3.847506 37 H 4.532972 4.634490 4.297235 5.494607 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709085 4.802746 7.097824 4.399688 5.370537 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795696 4.895661 7.950368 6.365758 5.536675 45 H 9.252857 9.552688 2.745430 10.621698 10.892861 46 H 7.366167 6.634774 2.669534 8.621629 7.993173 47 H 11.257993 11.186922 4.656070 12.625308 12.564315 48 H 9.788216 8.844357 4.629661 11.017198 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076291 8.854081 0.000000 24 C 7.812907 2.538933 9.809069 0.000000 25 C 2.090476 7.665113 5.632908 7.936445 0.000000 26 C 8.854144 3.027681 11.109459 1.403571 9.051370 27 C 7.977900 3.776790 9.771467 1.403093 7.746567 28 C 9.890393 4.411200 12.214858 2.425722 9.873893 29 C 9.111306 4.959018 11.006276 2.426447 8.688004 30 C 10.011956 5.219548 12.173842 2.803580 9.712900 31 C 11.236827 6.624657 13.444647 4.232337 10.787669 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826414 6.132547 4.651840 3.870960 34 H 2.647395 4.612496 5.109530 6.054392 4.137541 35 H 6.407853 4.868182 5.731298 4.899207 6.525043 36 H 6.153340 5.780613 4.319318 6.397739 6.581119 37 H 7.009286 4.632293 5.934585 5.357811 7.592442 38 H 3.677856 5.671850 5.127317 5.626449 3.140401 39 H 4.690074 7.285651 3.373301 7.430872 4.281885 40 H 5.052406 8.513984 2.162603 9.986606 6.332230 41 H 5.781123 9.439605 2.145292 9.847983 5.544022 42 H 1.081150 6.945821 5.172673 8.202896 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472393 44 H 3.136140 8.483320 6.223776 8.498374 1.081456 45 H 9.005978 2.731113 11.351989 2.165336 9.430455 46 H 7.377146 4.041456 8.868291 2.147004 7.039488 47 H 10.741307 5.070965 13.204120 3.408789 10.785292 48 H 9.438686 5.900824 11.160648 3.409767 8.789004 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077181 7.520989 8.393963 33 H 5.726920 4.968768 6.830299 6.206191 7.042096 34 H 7.078010 6.518597 8.298436 7.825366 8.634201 35 H 6.239148 4.685551 7.179502 5.872972 7.027565 36 H 7.693916 6.363913 8.753232 7.604934 8.719587 37 H 6.520963 5.546256 7.618156 6.798609 7.744313 38 H 6.947246 5.287098 7.803144 6.362825 7.553247 39 H 8.816961 7.036614 9.704625 8.113028 9.396319 40 H 11.152716 10.249104 12.390747 11.580717 12.592616 41 H 11.227071 9.504565 12.162628 10.585346 11.875638 42 H 9.175498 8.528824 10.292037 9.718069 10.544342 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611926 8.158340 10.322192 8.977867 10.035293 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359725 3.254420 0.000000 34 H 9.995493 2.607708 1.779207 0.000000 35 H 8.269371 3.059453 4.260705 4.746758 0.000000 36 H 9.998981 2.497796 4.715415 4.528803 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488485 39 H 10.545585 4.314897 4.529922 4.582021 3.542637 40 H 13.950590 4.493969 6.149612 4.651046 6.443966 41 H 13.021035 5.801973 6.602777 6.117936 5.556874 42 H 11.815338 4.914415 3.582833 2.547754 6.843738 43 H 6.635425 5.144819 4.667958 5.394807 5.924298 44 H 11.012744 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841910 5.914005 7.086205 6.709219 46 H 4.597525 5.574535 4.499293 6.023893 3.819658 47 H 2.675550 8.954857 7.709783 9.131243 8.201738 48 H 2.676028 8.049926 6.707758 8.356742 6.084904 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939752 6.139085 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420313 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592008 6.667453 8.346792 9.353489 44 H 7.264908 8.338174 3.664635 4.667073 7.150659 45 H 8.008645 6.741310 7.464023 9.318907 11.187816 46 H 5.527965 4.924957 4.392430 6.023751 9.496642 47 H 9.741279 8.536222 8.827643 10.760009 13.291293 48 H 7.847348 7.205678 6.459289 8.091245 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485037 7.610278 0.000000 44 H 5.812579 4.167134 9.292790 0.000000 45 H 11.663410 9.204567 2.256694 10.073633 0.000000 46 H 8.488633 7.991793 4.794800 7.426591 4.297770 47 H 13.212224 11.095359 4.704870 11.240354 2.452714 48 H 10.531461 10.134455 6.345759 8.960460 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797123947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1637 1439. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3386 2818. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000576 -0.000003064 -0.000002093 2 9 0.000000411 -0.000002204 -0.000000467 3 9 -0.000000264 0.000001477 0.000000263 4 8 -0.000000300 0.000001449 0.000000631 5 7 0.000000089 -0.000000963 0.000003050 6 7 0.000000154 -0.000000258 -0.000001384 7 7 -0.000000174 0.000000414 0.000003720 8 7 0.000000050 -0.000001015 0.000005353 9 7 -0.000000369 0.000002216 -0.000000576 10 6 -0.000000018 0.000000057 0.000000175 11 6 0.000000034 -0.000000335 -0.000001600 12 6 0.000000192 -0.000001294 0.000001377 13 6 -0.000000075 0.000000468 0.000000177 14 6 -0.000000114 0.000001065 -0.000002731 15 6 0.000000236 -0.000001087 -0.000001678 16 6 0.000000091 -0.000000709 -0.000000161 17 6 -0.000000349 0.000001986 0.000000573 18 6 0.000000163 -0.000001197 -0.000001694 19 6 0.000000099 -0.000000390 -0.000000104 20 6 -0.000000448 0.000002350 0.000000582 21 6 0.000000201 -0.000001731 0.000003961 22 6 0.000000604 -0.000002803 -0.000001969 23 6 -0.000000210 0.000001159 0.000000217 24 6 0.000000137 -0.000000504 -0.000001385 25 6 -0.000000169 0.000000336 0.000005138 26 6 0.000000264 -0.000001382 -0.000001679 27 6 -0.000000178 0.000001082 -0.000000889 28 6 0.000000169 -0.000000696 -0.000001423 29 6 -0.000000323 0.000001798 -0.000000734 30 6 -0.000000148 0.000000907 -0.000000966 31 6 -0.000000250 0.000001639 -0.000000765 32 1 0.000000275 -0.000001298 -0.000001974 33 1 0.000000217 -0.000001418 0.000001416 34 1 0.000000401 -0.000002404 0.000000991 35 1 -0.000000294 0.000002004 -0.000002389 36 1 -0.000000207 0.000001549 -0.000002724 37 1 -0.000000023 0.000000691 -0.000003972 38 1 -0.000000295 0.000001542 0.000001797 39 1 -0.000000532 0.000002904 0.000000785 40 1 0.000000241 -0.000001330 -0.000000385 41 1 -0.000000647 0.000003554 0.000000833 42 1 0.000000436 -0.000002876 0.000003573 43 1 0.000000709 -0.000003759 -0.000002161 44 1 -0.000000364 0.000001237 0.000006064 45 1 0.000000523 -0.000002612 -0.000002054 46 1 -0.000000287 0.000001776 -0.000000714 47 1 0.000000288 -0.000001372 -0.000001671 48 1 -0.000000521 0.000003040 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000011 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 84 DE= -3.55D-11 DEPred=-9.47D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00035 0.00202 0.00240 0.00346 0.00508 Eigenvalues --- 0.00578 0.00976 0.01291 0.01440 0.01493 Eigenvalues --- 0.01800 0.01892 0.01965 0.02053 0.02065 Eigenvalues --- 0.02124 0.02133 0.02158 0.02161 0.02173 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02467 Eigenvalues --- 0.02506 0.02639 0.02911 0.03875 0.04853 Eigenvalues --- 0.04872 0.04945 0.05498 0.05600 0.05685 Eigenvalues --- 0.05842 0.05911 0.06283 0.06741 0.06882 Eigenvalues --- 0.07479 0.08136 0.08649 0.09358 0.12375 Eigenvalues --- 0.14630 0.15007 0.15763 0.15977 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16022 Eigenvalues --- 0.16036 0.16099 0.16129 0.16889 0.17302 Eigenvalues --- 0.18096 0.18728 0.20097 0.21921 0.22037 Eigenvalues --- 0.22710 0.22727 0.23390 0.23754 0.24121 Eigenvalues --- 0.24212 0.24600 0.24831 0.24973 0.25023 Eigenvalues --- 0.25105 0.25621 0.25879 0.26643 0.26810 Eigenvalues --- 0.27381 0.28468 0.29169 0.29695 0.31014 Eigenvalues --- 0.32386 0.32893 0.33564 0.34443 0.34511 Eigenvalues --- 0.34530 0.34558 0.34810 0.34998 0.35387 Eigenvalues --- 0.35395 0.35420 0.35438 0.35496 0.35559 Eigenvalues --- 0.35576 0.35631 0.35735 0.35994 0.36044 Eigenvalues --- 0.36348 0.41270 0.41893 0.42370 0.42425 Eigenvalues --- 0.42978 0.44277 0.44956 0.45510 0.46285 Eigenvalues --- 0.46623 0.47157 0.47392 0.47523 0.47743 Eigenvalues --- 0.48001 0.48776 0.49320 0.50093 0.52058 Eigenvalues --- 0.53067 0.54597 0.55869 0.56668 0.60922 Eigenvalues --- 0.64142 0.66921 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.78197172D-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: 0.76950 0.23050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.310551D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716888 2.570075 2 9 0 -3.569141 -1.124045 1.740375 3 9 0 -7.011477 -1.113602 -1.428639 4 8 0 -0.871651 0.275435 -1.264321 5 7 0 -2.122062 2.042586 0.714925 6 7 0 1.547885 -1.021102 0.236551 7 7 0 -1.813698 2.737682 -0.402162 8 7 0 -3.474236 3.765182 0.724596 9 7 0 8.648127 0.957609 -1.666373 10 6 0 -1.559276 -0.214789 -0.140721 11 6 0 -0.888225 -1.566561 0.262678 12 6 0 -1.431725 0.804092 1.016676 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806525 -2.523764 -0.929618 15 6 0 0.476514 -1.386721 0.873048 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518356 -0.256803 -1.770156 18 6 0 2.650205 -0.972069 1.061018 19 6 0 -5.304776 -1.125910 0.179657 20 6 0 -4.850681 -0.470459 -2.111013 21 6 0 -3.113219 2.666949 1.370247 22 6 0 2.403005 -1.318245 2.367222 23 6 0 -5.723125 -0.901916 -1.123823 24 6 0 3.945437 -0.566071 0.496041 25 6 0 -2.654853 3.758620 -0.352612 26 6 0 5.122843 -0.581226 1.259912 27 6 0 4.015309 -0.150137 -0.842161 28 6 0 6.332344 -0.190429 0.709810 29 6 0 5.219922 0.242390 -1.403886 30 6 0 6.388325 0.225276 -0.629184 31 6 0 7.633872 0.628839 -1.201107 32 1 0 -1.530542 -2.010858 1.029094 33 1 0 -0.372753 1.027409 1.169505 34 1 0 -1.852046 0.410577 1.942023 35 1 0 -0.151251 -2.114465 -1.699840 36 1 0 -1.797565 -2.688149 -1.360250 37 1 0 -0.407133 -3.488996 -0.607520 38 1 0 -1.065084 1.231404 -1.326230 39 1 0 -2.813444 0.072264 -2.525211 40 1 0 -5.990430 -1.464572 0.947123 41 1 0 -5.210740 -0.308475 -3.120712 42 1 0 -3.527638 2.296581 2.297593 43 1 0 3.086167 -1.357597 3.203584 44 1 0 -2.668026 4.520421 -1.120098 45 1 0 5.101839 -0.905882 2.294914 46 1 0 3.106828 -0.138645 -1.433639 47 1 0 7.236272 -0.206981 1.309248 48 1 0 5.262423 0.563494 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081770 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720327 3.128544 4.804534 7 N 5.937197 4.752366 6.550035 2.773704 1.351343 8 N 7.162657 4.994533 6.399300 4.786186 2.189932 9 N 9.353059 12.853049 15.797774 9.552654 11.083534 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965118 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143083 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637316 11.138140 5.197245 6.608143 25 C 7.079323 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722161 12.439995 6.560456 7.724639 27 C 4.975927 8.071052 11.084325 4.923588 6.700738 28 C 6.078851 9.998655 13.545581 7.484101 8.744333 29 C 6.293703 9.434043 12.306359 6.093262 7.850783 30 C 6.767360 10.324079 13.490234 7.287878 8.805449 31 C 8.192128 11.714625 14.750395 8.513097 10.042316 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279253 3.895067 7.443584 2.595742 2.072996 34 H 3.419294 2.311739 6.348560 3.355605 2.059644 35 H 4.382080 4.949544 6.938154 2.533826 5.195792 36 H 4.783436 3.898562 5.446904 3.106340 5.176052 37 H 3.817932 4.593898 7.066406 3.849430 5.940391 38 H 5.212333 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465963 6.136065 4.881242 2.131899 43 H 2.446991 6.818258 11.112130 6.188158 6.699278 44 H 8.012790 6.391738 7.120602 4.611688 3.131302 45 H 4.435237 8.691433 12.674401 7.053103 7.960815 46 H 4.906616 7.457476 10.165169 4.003552 6.059322 47 H 6.777928 10.852826 14.536724 8.520235 9.643246 48 H 7.117244 9.915335 12.429106 6.252231 8.165009 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687220 12.670867 0.000000 10 C 3.232171 2.974923 4.500669 10.387166 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580224 2.428534 3.609047 10.431958 1.547241 13 C 4.673630 3.425573 4.414789 11.831375 1.535104 14 C 3.026746 5.382883 7.028795 10.102139 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930302 2.577881 17 C 5.502529 3.707319 4.733086 12.227382 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853699 5.239607 5.250773 14.227874 3.868017 20 C 6.837829 4.736624 5.279767 13.581417 3.844575 21 C 6.050858 2.198907 1.324127 12.266710 3.605853 22 C 2.315013 6.473069 7.942381 7.775021 4.817372 23 C 7.398136 5.389906 5.500542 14.501210 4.333159 24 C 2.454108 6.699940 8.594390 5.395640 5.552543 25 C 6.391860 1.323749 1.353444 11.718745 4.127126 26 C 3.744473 7.867226 9.648191 4.833093 6.837161 27 C 2.830262 6.520002 8.595216 4.834193 5.618915 28 C 4.879040 8.727446 10.574312 3.510996 7.937358 29 C 4.215602 7.530056 9.619194 3.511841 6.911015 30 C 5.072752 8.581195 10.565688 2.592061 7.974748 31 C 6.467488 9.712987 11.701925 1.163303 9.292476 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958995 2.733403 4.160834 9.456392 2.160460 34 H 4.064219 3.303346 3.920077 11.116358 2.194224 35 H 2.798591 5.290655 7.175679 9.320291 2.832340 36 H 4.064585 5.509795 6.985936 11.067870 2.767949 37 H 3.259610 6.386871 7.987788 10.143531 3.502252 38 H 3.787305 1.919166 4.053385 9.723020 1.934201 39 H 5.276738 3.551237 4.963420 11.527751 2.709451 40 H 7.584706 6.076562 5.807847 15.066010 4.730802 41 H 7.580110 5.311260 5.864856 13.992365 4.714054 42 H 6.404362 3.228132 2.152663 12.874592 4.015819 43 H 3.358992 7.333580 8.684879 7.746746 5.836997 44 H 7.093862 2.103204 2.150176 11.876336 4.960919 45 H 4.108616 8.268883 9.891097 5.633875 7.126036 46 H 2.449197 5.792130 7.950361 5.653489 4.842516 47 H 5.845615 9.669639 11.438307 3.493412 8.914266 48 H 4.844464 7.677789 9.828029 3.495099 7.240490 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573355 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703777 8.343264 6.612480 4.731476 27 C 5.222220 5.834039 7.068986 5.375113 4.122397 28 C 7.364121 7.833518 9.448038 7.687367 5.979005 29 C 6.584771 7.100637 8.339042 6.647902 5.508026 30 C 7.546806 8.012307 9.451807 7.708005 6.309100 31 C 8.921244 9.334577 10.751228 9.014040 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873526 8.608872 6.922710 4.862771 46 H 4.569123 5.243211 6.226848 4.610549 3.714438 47 H 8.303688 8.731669 10.430338 8.664098 6.875783 48 H 7.047568 7.537451 8.590385 6.974409 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823132 4.539406 4.998127 22 C 6.662063 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247166 5.582476 5.079247 26 C 9.131675 9.162799 2.511226 10.497565 10.528370 27 C 8.125575 7.591355 2.482171 9.426571 8.962052 28 C 10.328410 10.158293 3.780536 11.686691 11.536702 29 C 9.446773 8.760186 3.762194 10.730757 10.120535 30 C 10.475694 9.983814 4.273635 11.798667 11.357601 31 C 11.821383 11.201802 5.702373 13.129900 12.565845 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095797 5.573919 4.995644 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532974 4.634490 4.297239 5.494609 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709091 4.802753 7.097812 4.399695 5.370545 43 H 7.580682 8.340837 2.220200 8.922205 9.592992 44 H 5.795696 4.895662 7.950364 6.365757 5.536675 45 H 9.252852 9.552688 2.745431 10.621693 10.892862 46 H 7.366166 6.634777 2.669534 8.621630 7.993177 47 H 11.257988 11.186923 4.656070 12.625304 12.564316 48 H 9.788215 8.844360 4.629661 11.017198 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076297 8.854079 0.000000 24 C 7.812892 2.538933 9.809070 0.000000 25 C 2.090476 7.665116 5.632908 7.936435 0.000000 26 C 8.854125 3.027681 11.109458 1.403571 9.051356 27 C 7.977885 3.776790 9.771469 1.403093 7.746555 28 C 9.890371 4.411200 12.214857 2.425722 9.873876 29 C 9.111287 4.959018 11.006278 2.426447 8.687988 30 C 10.011934 5.219548 12.173842 2.803580 9.712882 31 C 11.236802 6.624657 13.444648 4.232337 10.787648 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199772 3.826416 6.132547 4.651828 3.870960 34 H 2.647395 4.612492 5.109530 6.054380 4.137541 35 H 6.407855 4.868181 5.731304 4.899211 6.525042 36 H 6.153344 5.780612 4.319323 6.397742 6.581118 37 H 7.009288 4.632292 5.934587 5.357818 7.592442 38 H 3.677857 5.671855 5.127316 5.626447 3.140401 39 H 4.690079 7.285654 3.373301 7.430875 4.281888 40 H 5.052410 8.513979 2.162603 9.986603 6.332229 41 H 5.781129 9.439607 2.145292 9.847987 5.544024 42 H 1.081150 6.945815 5.172681 8.202879 3.150063 43 H 7.615148 1.080629 9.825361 2.948839 8.472398 44 H 3.136140 8.483324 6.223775 8.498365 1.081456 45 H 9.005960 2.731112 11.351988 2.165336 9.430443 46 H 7.377135 4.041456 8.868294 2.147004 7.039479 47 H 10.741283 5.070965 13.204118 3.408790 10.785274 48 H 9.438667 5.900824 11.160651 3.409767 8.788987 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520990 8.393964 33 H 5.726906 4.968753 6.830283 6.206175 7.042078 34 H 7.077996 6.518585 8.298421 7.825352 8.634185 35 H 6.239152 4.685555 7.179507 5.872977 7.027570 36 H 7.693921 6.363916 8.753237 7.604938 8.719592 37 H 6.520972 5.546263 7.618166 6.798618 7.744323 38 H 6.947244 5.287095 7.803140 6.362820 7.553242 39 H 8.816964 7.036618 9.704627 8.113032 9.396323 40 H 11.152711 10.249102 12.390742 11.580715 12.592612 41 H 11.227074 9.504570 12.162632 10.585351 11.875643 42 H 9.175477 8.528807 10.292012 9.718048 10.544318 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611914 8.158329 10.322176 8.977851 10.035276 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359707 3.254422 0.000000 34 H 9.995477 2.607710 1.779207 0.000000 35 H 8.269377 3.059453 4.260701 4.746757 0.000000 36 H 9.998987 2.497797 4.715413 4.528805 1.776171 37 H 9.053546 2.474963 4.853547 4.877972 1.774253 38 H 8.720698 4.034410 2.598004 3.460426 3.488483 39 H 10.545589 4.314894 4.529923 4.582021 3.542639 40 H 13.950587 4.493967 6.149611 4.651046 6.443972 41 H 13.021041 5.801969 6.602777 6.117936 5.556879 42 H 11.815311 4.914419 3.582831 2.547754 6.843740 43 H 6.635425 5.144819 4.667961 5.394805 5.924296 44 H 11.012724 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841912 5.913994 7.086192 6.709224 46 H 4.597525 5.574535 4.499280 6.023883 3.819661 47 H 2.675550 8.954859 7.709767 9.131227 8.201744 48 H 2.676028 8.049927 6.707741 8.356729 6.084908 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694187 43 H 6.815408 5.592005 6.667460 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008650 6.741319 7.464021 9.318910 11.187810 46 H 5.527968 4.924962 4.392427 6.023755 9.496642 47 H 9.741285 8.536233 8.827639 10.760011 13.291287 48 H 7.847352 7.205686 6.459283 8.091249 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812580 4.167134 9.292796 0.000000 45 H 11.663412 9.204545 2.256693 10.073623 0.000000 46 H 8.488639 7.991780 4.794801 7.426583 4.297770 47 H 13.212228 11.095333 4.704870 11.240337 2.452714 48 H 10.531468 10.134435 6.345760 8.960443 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798742863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2835 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2267 2122. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000497 -0.000003135 -0.000001868 2 9 0.000000407 -0.000002227 -0.000000420 3 9 -0.000000244 0.000001479 0.000000258 4 8 -0.000000268 0.000001450 0.000000646 5 7 0.000000118 -0.000000916 0.000002944 6 7 0.000000238 -0.000000297 -0.000001246 7 7 -0.000000145 0.000000511 0.000003689 8 7 0.000000040 -0.000001030 0.000005351 9 7 -0.000000371 0.000002214 -0.000000578 10 6 0.000000006 0.000000126 0.000000116 11 6 0.000000045 -0.000000411 -0.000001618 12 6 0.000000221 -0.000001319 0.000001336 13 6 -0.000000031 0.000000471 0.000000203 14 6 -0.000000125 0.000001063 -0.000002748 15 6 0.000000459 -0.000000920 -0.000001847 16 6 0.000000108 -0.000000695 -0.000000129 17 6 -0.000000432 0.000001995 0.000000468 18 6 0.000000029 -0.000001193 -0.000001910 19 6 0.000000005 -0.000000402 -0.000000159 20 6 -0.000000419 0.000002349 0.000000609 21 6 0.000000084 -0.000001676 0.000003988 22 6 0.000000619 -0.000002735 -0.000002041 23 6 -0.000000177 0.000001158 0.000000205 24 6 0.000000112 -0.000000519 -0.000001354 25 6 -0.000000113 0.000000213 0.000005178 26 6 0.000000192 -0.000001386 -0.000001716 27 6 -0.000000193 0.000001070 -0.000000824 28 6 0.000000154 -0.000000707 -0.000001420 29 6 -0.000000354 0.000001800 -0.000000721 30 6 -0.000000134 0.000000906 -0.000000982 31 6 -0.000000244 0.000001639 -0.000000765 32 1 0.000000261 -0.000001323 -0.000001933 33 1 0.000000248 -0.000001438 0.000001416 34 1 0.000000375 -0.000002419 0.000001031 35 1 -0.000000297 0.000002004 -0.000002377 36 1 -0.000000212 0.000001546 -0.000002724 37 1 -0.000000024 0.000000688 -0.000003972 38 1 -0.000000327 0.000001533 0.000001817 39 1 -0.000000534 0.000002918 0.000000804 40 1 0.000000255 -0.000001335 -0.000000367 41 1 -0.000000637 0.000003551 0.000000860 42 1 0.000000414 -0.000002886 0.000003604 43 1 0.000000714 -0.000003770 -0.000002134 44 1 -0.000000366 0.000001232 0.000006087 45 1 0.000000526 -0.000002619 -0.000002054 46 1 -0.000000265 0.000001783 -0.000000705 47 1 0.000000302 -0.000001384 -0.000001668 48 1 -0.000000517 0.000003042 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000036 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 85 Trust test= 0.00D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00197 0.00244 0.00345 0.00504 Eigenvalues --- 0.00581 0.00976 0.01292 0.01444 0.01489 Eigenvalues --- 0.01802 0.01903 0.01961 0.02054 0.02065 Eigenvalues --- 0.02124 0.02133 0.02157 0.02163 0.02173 Eigenvalues --- 0.02180 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02464 Eigenvalues --- 0.02506 0.02650 0.02905 0.03877 0.04847 Eigenvalues --- 0.04887 0.04946 0.05497 0.05597 0.05685 Eigenvalues --- 0.05842 0.05915 0.06276 0.06739 0.06881 Eigenvalues --- 0.07481 0.08141 0.08655 0.09359 0.12370 Eigenvalues --- 0.14550 0.14916 0.15765 0.15976 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16026 Eigenvalues --- 0.16039 0.16099 0.16129 0.16939 0.17333 Eigenvalues --- 0.18080 0.18721 0.20234 0.21838 0.22014 Eigenvalues --- 0.22641 0.22719 0.23390 0.23737 0.24125 Eigenvalues --- 0.24232 0.24611 0.24876 0.24969 0.25048 Eigenvalues --- 0.25104 0.25622 0.25880 0.26561 0.26823 Eigenvalues --- 0.27382 0.28422 0.29269 0.29746 0.30925 Eigenvalues --- 0.32358 0.32886 0.33661 0.34442 0.34501 Eigenvalues --- 0.34537 0.34554 0.34818 0.34985 0.35371 Eigenvalues --- 0.35395 0.35414 0.35441 0.35504 0.35560 Eigenvalues --- 0.35571 0.35635 0.35707 0.35992 0.36038 Eigenvalues --- 0.36366 0.41300 0.41876 0.42314 0.42392 Eigenvalues --- 0.42977 0.44172 0.44934 0.45509 0.46278 Eigenvalues --- 0.46632 0.47318 0.47378 0.47506 0.47740 Eigenvalues --- 0.48018 0.48779 0.49653 0.49999 0.52034 Eigenvalues --- 0.53063 0.54616 0.55868 0.56684 0.60999 Eigenvalues --- 0.64140 0.66929 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.46184255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.80823023D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30770 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77838 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 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-3.13770 D102 0.00961 -0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13253 0.00000 0.00000 0.00001 0.00001 -3.13252 D105 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D112 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.141731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750075 -1.716827 2.570096 2 9 0 -3.569151 -1.124058 1.740368 3 9 0 -7.011461 -1.113631 -1.428675 4 8 0 -0.871647 0.275456 -1.264301 5 7 0 -2.122090 2.042592 0.714938 6 7 0 1.547892 -1.021094 0.236556 7 7 0 -1.813715 2.737697 -0.402140 8 7 0 -3.474287 3.765169 0.724594 9 7 0 8.648145 0.957544 -1.666404 10 6 0 -1.559278 -0.214777 -0.140708 11 6 0 -0.888219 -1.566545 0.262693 12 6 0 -1.431745 0.804102 1.016693 13 6 0 -3.037256 -0.461099 -0.474549 14 6 0 -0.806514 -2.523749 -0.929601 15 6 0 0.476519 -1.386695 0.873061 16 6 0 -3.968858 -0.899549 0.467964 17 6 0 -3.518344 -0.256799 -1.770159 18 6 0 2.650212 -0.972048 1.061022 19 6 0 -5.304773 -1.125931 0.179635 20 6 0 -4.850664 -0.470465 -2.111028 21 6 0 -3.113268 2.666937 1.370245 22 6 0 2.403011 -1.318193 2.367234 23 6 0 -5.723113 -0.901935 -1.123847 24 6 0 3.945446 -0.566069 0.496037 25 6 0 -2.654885 3.758623 -0.352600 26 6 0 5.122860 -0.581266 1.259894 27 6 0 4.015312 -0.150113 -0.842158 28 6 0 6.332363 -0.190486 0.709785 29 6 0 5.219927 0.242398 -1.403889 30 6 0 6.388338 0.225243 -0.629202 31 6 0 7.633888 0.628789 -1.201132 32 1 0 -1.530533 -2.010844 1.029110 33 1 0 -0.372776 1.027429 1.169531 34 1 0 -1.852072 0.410581 1.942035 35 1 0 -0.151247 -2.114446 -1.699826 36 1 0 -1.797554 -2.688145 -1.360230 37 1 0 -0.407113 -3.488977 -0.607503 38 1 0 -1.065084 1.231424 -1.326207 39 1 0 -2.813429 0.072278 -2.525206 40 1 0 -5.990429 -1.464604 0.947094 41 1 0 -5.210717 -0.308479 -3.120729 42 1 0 -3.527698 2.296559 2.297582 43 1 0 3.086171 -1.357526 3.203598 44 1 0 -2.668054 4.520428 -1.120083 45 1 0 5.101861 -0.905946 2.294888 46 1 0 3.106824 -0.138589 -1.433625 47 1 0 7.236299 -0.207071 1.309212 48 1 0 5.262423 0.563521 -2.439284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437966 0.000000 3 F 8.751883 4.678936 0.000000 4 O 4.615385 4.273546 6.297133 0.000000 5 N 5.081749 3.629485 6.201835 2.933217 0.000000 6 N 2.562414 5.334433 8.720326 3.128544 4.804559 7 N 5.937170 4.752373 6.550043 2.773706 1.351343 8 N 7.162639 4.994531 6.399286 4.786181 2.189932 9 N 9.353058 12.853073 15.797770 9.552664 11.083595 10 C 3.864936 2.899108 5.673896 1.405569 2.478830 11 C 2.833850 3.093010 6.368669 2.392687 3.840941 12 C 3.678109 2.968166 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919053 14 C 3.914330 4.089014 6.382701 2.819896 5.028590 15 C 1.750357 4.145919 7.838520 3.024667 4.305552 16 C 5.230223 1.352472 3.591727 3.738193 3.482490 17 C 6.260104 3.616423 3.612843 2.746669 3.662298 18 C 2.538212 6.258202 9.978304 4.400782 5.655324 19 C 6.536410 2.334154 2.345122 4.868412 4.522782 20 C 7.405040 4.111290 2.355485 4.135930 4.663330 21 C 5.965103 3.836205 6.109219 4.205339 1.342262 22 C 1.712383 6.008108 10.152982 5.143068 5.873798 23 C 7.497428 3.590629 1.340737 4.994266 5.001872 24 C 3.979492 7.637334 11.138139 5.197244 6.608179 25 C 7.079298 5.390452 6.623938 4.017908 2.090041 26 C 4.703975 8.722186 12.439998 6.560461 7.724695 27 C 4.975926 8.071065 11.084317 4.923584 6.700761 28 C 6.078850 9.998682 13.545584 7.484109 8.744395 29 C 6.293703 9.434058 12.306351 6.093263 7.850818 30 C 6.767359 10.324101 13.490232 7.287885 8.805502 31 C 8.192128 11.714648 14.750391 8.513106 10.042374 32 H 2.768079 2.334146 6.073407 3.304699 4.108404 33 H 3.279225 3.895069 7.443584 2.595742 2.072995 34 H 3.419283 2.311742 6.348560 3.355605 2.059645 35 H 4.382091 4.949532 6.938133 2.533829 5.195793 36 H 4.783444 3.898542 5.446889 3.106354 5.176052 37 H 3.817950 4.593890 7.066400 3.849433 5.940391 38 H 5.212309 4.606792 6.392901 0.977305 2.437525 39 H 6.470052 4.494158 4.498025 2.324151 3.854688 40 H 6.937734 2.570572 2.609592 5.841233 5.226697 41 H 8.360620 5.195206 2.598844 4.755505 5.457058 42 H 5.872042 3.465953 6.136040 4.881237 2.131900 43 H 2.446991 6.818274 11.112138 6.188140 6.699270 44 H 8.012763 6.391742 7.120606 4.611688 3.131301 45 H 4.435235 8.691462 12.674408 7.053109 7.960879 46 H 4.906616 7.457481 10.165157 4.003541 6.059325 47 H 6.777926 10.852857 14.536730 8.520246 9.643319 48 H 7.117243 9.915347 12.429094 6.252230 8.165035 6 7 8 9 10 6 N 0.000000 7 N 5.082996 0.000000 8 N 6.954766 2.254490 0.000000 9 N 7.612480 10.687274 12.670951 0.000000 10 C 3.232179 2.974926 4.500664 10.387183 0.000000 11 C 2.496566 4.452532 5.943759 10.051601 1.562155 12 C 3.580250 2.428534 3.609047 10.432006 1.547241 13 C 4.673634 3.425579 4.414780 11.831385 1.535104 14 C 3.026735 5.382888 7.028788 10.102122 2.553499 15 C 1.298708 4.886913 6.494044 8.872418 2.558435 16 C 5.522939 4.316396 4.697878 12.930316 2.577881 17 C 5.502527 3.707323 4.733071 12.227381 2.548493 18 C 1.377410 5.985791 7.750090 6.865667 4.442682 19 C 6.853703 5.239616 5.250764 14.227883 3.868017 20 C 6.837826 4.736630 5.279750 13.581412 3.844575 21 C 6.050887 2.198907 1.324127 12.266788 3.605848 22 C 2.315013 6.473056 7.942384 7.775019 4.817368 23 C 7.398135 5.389914 5.500528 14.501210 4.333159 24 C 2.454107 6.699965 8.594434 5.395640 5.552552 25 C 6.391880 1.323749 1.353444 11.718814 4.127125 26 C 3.744471 7.867271 9.648264 4.833093 6.837176 27 C 2.830264 6.520016 8.595245 4.834194 5.618920 28 C 4.879039 8.727498 10.574395 3.510996 7.937376 29 C 4.215603 7.530082 9.619237 3.511841 6.911024 30 C 5.072752 8.581239 10.565757 2.592061 7.974763 31 C 6.467489 9.713037 11.702003 1.163303 9.292492 32 H 3.329332 4.967626 6.101905 10.939955 2.143632 33 H 2.959029 2.733399 4.160836 9.456450 2.160460 34 H 4.064247 3.303346 3.920077 11.116409 2.194225 35 H 2.798583 5.290660 7.175673 9.320275 2.832339 36 H 4.064578 5.509805 6.985927 11.067855 2.767952 37 H 3.259590 6.386875 7.987783 10.143496 3.502252 38 H 3.787309 1.919168 4.053382 9.723043 1.934201 39 H 5.276734 3.551239 4.963404 11.527746 2.709451 40 H 7.584712 6.076570 5.807840 15.066022 4.730801 41 H 7.580104 5.311265 5.864836 13.992352 4.714054 42 H 6.404394 3.228132 2.152663 12.874677 4.015812 43 H 3.358992 7.333558 8.684876 7.746743 5.836990 44 H 7.093880 2.103204 2.150176 11.876404 4.960919 45 H 4.108611 8.268935 9.891181 5.633876 7.126052 46 H 2.449202 5.792123 7.950362 5.653489 4.842514 47 H 5.845613 9.669702 11.438406 3.493412 8.914286 48 H 4.844467 7.677807 9.828060 3.495098 7.240497 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905582 3.072102 0.000000 15 C 1.505791 2.908899 3.875487 2.487701 0.000000 16 C 3.158694 3.104910 1.395869 3.819899 4.490299 17 C 3.572880 3.639498 1.397064 3.633128 4.921606 18 C 3.675766 4.451859 5.913234 4.280107 2.220856 19 C 4.439255 4.407498 2.451855 4.839280 5.828566 20 C 4.747305 4.805847 2.442662 4.686885 6.174394 21 C 4.909163 2.534299 3.632307 6.128102 5.437435 22 C 3.914456 4.586224 6.197326 4.756421 2.438979 23 C 5.073499 5.090020 2.798169 5.180826 6.531314 24 C 4.941632 5.573387 7.050616 5.333487 3.584554 25 C 5.644210 3.478539 4.238765 6.574010 6.146725 26 C 6.172379 6.703823 8.343275 6.612459 4.731473 27 C 5.222221 5.834062 7.068986 5.375110 4.122398 28 C 7.364119 7.833568 9.448050 7.687345 5.979004 29 C 6.584772 7.100667 8.339044 6.647895 5.508027 30 C 7.546805 8.012350 9.451815 7.707989 6.309100 31 C 8.921244 9.334623 10.751237 9.014023 7.719610 32 H 1.094241 2.816707 2.633043 2.150308 2.107646 33 H 2.795843 1.093000 3.466723 4.147934 2.576274 34 H 2.767350 1.089858 2.829199 4.236718 3.129735 35 H 2.166750 4.187729 3.544561 1.090940 2.746535 36 H 2.172269 4.240208 2.698338 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718909 38 H 3.222501 2.409611 2.734853 3.784902 3.750715 39 H 3.763583 3.871649 2.130677 3.648701 4.949806 40 H 5.148916 5.092491 3.427728 5.613978 6.467841 41 H 5.631541 5.712855 3.427753 5.394947 7.032606 42 H 5.102077 2.874217 3.940802 6.407412 5.624000 43 H 4.948575 5.465049 7.199216 5.796241 3.498934 44 H 6.490848 4.461541 5.036728 7.288487 6.982482 45 H 6.359817 6.873577 8.608885 6.922681 4.862767 46 H 4.569127 5.243218 6.226842 4.610558 3.714441 47 H 8.303684 8.731725 10.430353 8.664071 6.875781 48 H 7.047571 7.537476 8.590384 6.974408 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645980 6.824826 0.000000 19 C 1.385299 2.783597 8.005143 0.000000 20 C 2.759147 1.391733 8.159450 2.425487 0.000000 21 C 3.777032 4.309809 6.823161 4.539394 4.998110 22 C 6.662071 7.301166 1.373723 8.014517 8.566754 23 C 2.368814 2.386404 8.653966 1.387172 1.386311 24 C 7.921376 7.806373 1.470258 9.272546 9.174829 25 C 4.909014 4.344957 7.247181 5.582478 5.079242 26 C 9.131692 9.162800 2.511225 10.497579 10.528370 27 C 8.125579 7.591346 2.482171 9.426572 8.962041 28 C 10.328427 10.158295 3.780535 11.686704 11.536701 29 C 9.446779 8.760179 3.762194 10.730759 10.120525 30 C 10.475707 9.983812 4.273634 11.798675 11.357596 31 C 11.821396 11.201801 5.702372 13.129909 12.565839 32 H 2.737753 3.855382 4.307986 3.968572 4.822499 33 H 4.139715 4.492840 3.626036 5.471878 5.749542 34 H 2.893114 4.123378 4.791493 4.169901 5.118117 35 H 4.555155 3.846186 4.095794 5.573901 4.995626 36 H 3.354985 3.006760 5.346968 4.136699 3.847503 37 H 4.532967 4.634491 4.297225 5.494602 5.578275 38 H 4.023928 2.903513 4.935339 5.079336 4.224096 39 H 3.352392 1.084110 6.618385 3.867643 2.148590 40 H 2.153045 3.866970 8.655418 1.083428 3.411669 41 H 3.843214 2.165833 8.928693 3.401393 1.084146 42 H 3.709074 4.802732 7.097848 4.399674 5.370521 43 H 7.580690 8.340832 2.220199 8.922216 9.592991 44 H 5.795699 4.895660 7.950375 6.365761 5.536675 45 H 9.252872 9.552693 2.745429 10.621710 10.892864 46 H 7.366164 6.634763 2.669534 8.621625 7.993161 47 H 11.258009 11.186927 4.656069 12.625321 12.564318 48 H 9.788217 8.844350 4.629661 11.017196 10.171106 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 5.076282 8.854084 0.000000 24 C 7.812939 2.538932 9.809070 0.000000 25 C 2.090476 7.665108 5.632908 7.936468 0.000000 26 C 8.854197 3.027680 11.109463 1.403571 9.051414 27 C 7.977916 3.776788 9.771463 1.403092 7.746574 28 C 9.890451 4.411199 12.214862 2.425722 9.873943 29 C 9.111331 4.959016 11.006273 2.426446 8.688021 30 C 10.012001 5.219546 12.173843 2.803580 9.712938 31 C 11.236877 6.624656 13.444648 4.232337 10.787712 32 H 4.950057 4.212257 4.841759 5.688399 6.038216 33 H 3.199776 3.826412 6.132547 4.651868 3.870959 34 H 2.647395 4.612503 5.109529 6.054417 4.137541 35 H 6.407849 4.868185 5.731285 4.899202 6.525041 36 H 6.153332 5.780614 4.319309 6.397732 6.581121 37 H 7.009283 4.632295 5.934581 5.357794 7.592441 38 H 3.677854 5.671838 5.127319 5.626453 3.140400 39 H 4.690064 7.285645 3.373301 7.430868 4.281880 40 H 5.052400 8.513992 2.162603 9.986612 6.332232 41 H 5.781111 9.439603 2.145291 9.847978 5.544018 42 H 1.081150 6.945833 5.172657 8.202932 3.150063 43 H 7.615151 1.080629 9.825366 2.948837 8.472382 44 H 3.136140 8.483312 6.223778 8.498393 1.081456 45 H 9.006043 2.731113 11.351996 2.165335 9.430510 46 H 7.377141 4.041454 8.868283 2.147004 7.039472 47 H 10.741377 5.070964 13.204127 3.408789 10.785354 48 H 9.438700 5.900822 11.160642 3.409767 8.789009 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809155 6.141691 8.077178 7.520990 8.393962 33 H 5.726962 4.968784 6.830343 6.206214 7.042131 34 H 7.078047 6.518612 8.298476 7.825386 8.634232 35 H 6.239133 4.685553 7.179488 5.872972 7.027556 36 H 7.693901 6.363915 8.753217 7.604934 8.719579 37 H 6.520932 5.546253 7.618125 6.798601 7.744292 38 H 6.947260 5.287095 7.803161 6.362827 7.553259 39 H 8.816960 7.036605 9.704624 8.113021 9.396316 40 H 11.152727 10.249105 12.390759 11.580719 12.592623 41 H 11.227069 9.504555 12.162625 10.585336 11.875632 42 H 9.175557 8.528844 10.292099 9.718097 10.544391 43 H 2.920388 4.323111 4.256624 5.323684 5.300926 44 H 9.611968 8.158344 10.322240 8.977880 10.035329 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359763 3.254416 0.000000 34 H 9.995527 2.607704 1.779207 0.000000 35 H 8.269363 3.059453 4.260712 4.746759 0.000000 36 H 9.998973 2.497795 4.715418 4.528800 1.776171 37 H 9.053512 2.474965 4.853551 4.877972 1.774253 38 H 8.720719 4.034410 2.598002 3.460425 3.488486 39 H 10.545583 4.314903 4.529921 4.582020 3.542630 40 H 13.950598 4.493971 6.149612 4.651046 6.443953 41 H 13.021029 5.801979 6.602776 6.117934 5.556862 42 H 11.815391 4.914409 3.582837 2.547754 6.843732 43 H 6.635422 5.144821 4.667950 5.394811 5.924303 44 H 11.012786 6.969254 4.765677 5.189723 7.119829 45 H 4.581346 6.841904 5.914053 7.086249 6.709199 46 H 4.597525 5.574539 4.499293 6.023895 3.819672 47 H 2.675550 8.954853 7.709833 9.131289 8.201720 48 H 2.676028 8.049929 6.707774 8.356756 6.084909 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987567 4.819922 0.000000 39 H 3.163717 4.706430 2.416181 0.000000 40 H 4.939737 6.139078 6.057680 4.950980 0.000000 41 H 4.517947 6.285418 4.772618 2.499322 4.300204 42 H 6.420301 7.186794 4.508972 5.358814 4.694167 43 H 6.815412 5.592013 6.667437 8.346785 9.353499 44 H 7.264913 8.338175 3.664634 4.667070 7.150664 45 H 8.008623 6.741270 7.464040 9.318908 11.187830 46 H 5.527978 4.924970 4.392413 6.023737 9.496639 47 H 9.741260 8.536184 8.827665 10.760011 13.291307 48 H 7.847353 7.205678 6.459286 8.091235 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243145 0.000000 43 H 10.485035 7.610287 0.000000 44 H 5.812578 4.167134 9.292775 0.000000 45 H 11.663410 9.204637 2.256698 10.073686 0.000000 46 H 8.488619 7.991792 4.794796 7.426572 4.297770 47 H 13.212224 11.095435 4.704870 11.240415 2.452715 48 H 10.531448 10.134473 6.345755 8.960462 4.959586 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739710 0.0624627 0.0595237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9793384201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2857 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000651 -0.000002960 -0.000002481 2 9 0.000000378 -0.000002170 -0.000000625 3 9 -0.000000263 0.000001475 0.000000278 4 8 -0.000000266 0.000001431 0.000000589 5 7 0.000000166 -0.000001135 0.000003126 6 7 0.000000007 -0.000000140 -0.000001601 7 7 -0.000000221 0.000000217 0.000003819 8 7 0.000000092 -0.000000933 0.000005245 9 7 -0.000000369 0.000002236 -0.000000586 10 6 -0.000000017 0.000000053 0.000000241 11 6 0.000000097 -0.000000273 -0.000001502 12 6 0.000000155 -0.000001157 0.000001438 13 6 -0.000000164 0.000000452 0.000000077 14 6 -0.000000088 0.000000998 -0.000002761 15 6 -0.000000101 -0.000001339 -0.000001350 16 6 0.000000018 -0.000000763 0.000000003 17 6 -0.000000242 0.000001977 0.000000667 18 6 0.000000349 -0.000001283 -0.000001355 19 6 0.000000337 -0.000000372 0.000000052 20 6 -0.000000517 0.000002348 0.000000540 21 6 0.000000364 -0.000001778 0.000003833 22 6 0.000000577 -0.000002859 -0.000001848 23 6 -0.000000301 0.000001176 0.000000120 24 6 0.000000208 -0.000000473 -0.000001408 25 6 -0.000000368 0.000000561 0.000005244 26 6 0.000000405 -0.000001375 -0.000001619 27 6 -0.000000136 0.000001140 -0.000001084 28 6 0.000000148 -0.000000699 -0.000001384 29 6 -0.000000277 0.000001791 -0.000000708 30 6 -0.000000153 0.000000936 -0.000001026 31 6 -0.000000312 0.000001594 -0.000000705 32 1 0.000000320 -0.000001235 -0.000002030 33 1 0.000000186 -0.000001437 0.000001411 34 1 0.000000427 -0.000002389 0.000000930 35 1 -0.000000286 0.000002015 -0.000002407 36 1 -0.000000196 0.000001563 -0.000002721 37 1 -0.000000043 0.000000709 -0.000003971 38 1 -0.000000315 0.000001527 0.000001793 39 1 -0.000000509 0.000002901 0.000000770 40 1 0.000000201 -0.000001328 -0.000000412 41 1 -0.000000664 0.000003557 0.000000801 42 1 0.000000433 -0.000002864 0.000003589 43 1 0.000000699 -0.000003748 -0.000002221 44 1 -0.000000348 0.000001227 0.000006043 45 1 0.000000519 -0.000002610 -0.000002061 46 1 -0.000000325 0.000001764 -0.000000724 47 1 0.000000276 -0.000001364 -0.000001678 48 1 -0.000000532 0.000003039 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000055 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 86 DE= 5.14D-11 DEPred=-7.14D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00209 0.00259 0.00343 0.00516 Eigenvalues --- 0.00577 0.00976 0.01297 0.01442 0.01491 Eigenvalues --- 0.01801 0.01888 0.01970 0.02054 0.02066 Eigenvalues --- 0.02124 0.02133 0.02158 0.02161 0.02174 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02467 Eigenvalues --- 0.02506 0.02646 0.02911 0.03876 0.04841 Eigenvalues --- 0.04869 0.04935 0.05495 0.05596 0.05685 Eigenvalues --- 0.05838 0.05908 0.06291 0.06737 0.06883 Eigenvalues --- 0.07483 0.08119 0.08639 0.09353 0.12357 Eigenvalues --- 0.14396 0.14882 0.15743 0.15972 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16025 Eigenvalues --- 0.16038 0.16100 0.16129 0.16909 0.17244 Eigenvalues --- 0.18075 0.18719 0.20099 0.21761 0.22019 Eigenvalues --- 0.22607 0.22720 0.23391 0.23741 0.24125 Eigenvalues --- 0.24161 0.24594 0.24836 0.24980 0.25033 Eigenvalues --- 0.25106 0.25625 0.25878 0.26604 0.26821 Eigenvalues --- 0.27356 0.28468 0.29212 0.29680 0.30905 Eigenvalues --- 0.32271 0.32836 0.33608 0.34443 0.34508 Eigenvalues --- 0.34533 0.34559 0.34815 0.34981 0.35388 Eigenvalues --- 0.35396 0.35417 0.35436 0.35495 0.35557 Eigenvalues --- 0.35571 0.35630 0.35742 0.35984 0.36033 Eigenvalues --- 0.36374 0.41246 0.41873 0.42188 0.42379 Eigenvalues --- 0.42976 0.44098 0.44960 0.45497 0.46284 Eigenvalues --- 0.46621 0.47131 0.47361 0.47527 0.47734 Eigenvalues --- 0.47997 0.48766 0.49186 0.50164 0.52009 Eigenvalues --- 0.53076 0.54547 0.55851 0.56675 0.60957 Eigenvalues --- 0.64146 0.66945 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.54936364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22516 0.77484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77838 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 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0.00000 1.92737 A55 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 0.00000 -0.00000 1.92304 A58 2.10607 0.00000 -0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 -0.00000 0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 -0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 0.00000 -0.00000 2.00229 A67 2.12288 0.00000 -0.00000 0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 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0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D26 0.00704 0.00000 -0.00000 0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D30 -0.92029 0.00000 0.00001 -0.00000 0.00000 -0.92029 D31 1.24952 0.00000 0.00001 -0.00000 0.00000 1.24953 D32 -2.98550 0.00000 0.00001 -0.00000 0.00000 -2.98550 D33 -2.99049 0.00000 0.00001 -0.00000 0.00000 -2.99049 D34 -0.82068 0.00000 0.00001 -0.00000 0.00000 -0.82067 D35 1.22748 0.00000 0.00001 -0.00000 0.00000 1.22748 D36 1.17588 0.00000 0.00001 -0.00000 0.00000 1.17588 D37 -2.93749 0.00000 0.00001 -0.00000 0.00000 -2.93749 D38 -0.88933 -0.00000 0.00001 -0.00000 0.00000 -0.88933 D39 1.15858 0.00000 -0.00000 0.00000 0.00000 1.15859 D40 -0.92604 0.00000 -0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 0.00000 0.00000 -3.07387 D43 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0.00000 0.00214 D80 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D81 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 -0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D86 -3.13770 0.00000 -0.00000 -0.00000 -0.00001 -3.13771 D87 3.13963 -0.00000 -0.00000 0.00000 0.00000 3.13963 D88 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D89 -3.06622 -0.00000 -0.00004 -0.00000 -0.00004 -3.06626 D90 0.07592 -0.00000 -0.00004 -0.00000 -0.00004 0.07588 D91 0.07841 -0.00000 -0.00004 -0.00001 -0.00004 0.07837 D92 -3.06264 -0.00000 -0.00004 -0.00001 -0.00004 -3.06268 D93 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.265144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716854 2.570085 2 9 0 -3.569147 -1.124056 1.740369 3 9 0 -7.011467 -1.113616 -1.428663 4 8 0 -0.871649 0.275451 -1.264308 5 7 0 -2.122080 2.042588 0.714938 6 7 0 1.547890 -1.021097 0.236552 7 7 0 -1.813710 2.737692 -0.402142 8 7 0 -3.474267 3.765173 0.724605 9 7 0 8.648140 0.957565 -1.666393 10 6 0 -1.559277 -0.214781 -0.140714 11 6 0 -0.888222 -1.566551 0.262684 12 6 0 -1.431737 0.804096 1.016688 13 6 0 -3.037258 -0.461098 -0.474549 14 6 0 -0.806518 -2.523752 -0.929614 15 6 0 0.476517 -1.386706 0.873053 16 6 0 -3.968857 -0.899545 0.467966 17 6 0 -3.518349 -0.256797 -1.770158 18 6 0 2.650209 -0.972056 1.061019 19 6 0 -5.304774 -1.125923 0.179642 20 6 0 -4.850671 -0.470458 -2.111022 21 6 0 -3.113248 2.666939 1.370253 22 6 0 2.403008 -1.318217 2.367227 23 6 0 -5.723118 -0.901925 -1.123839 24 6 0 3.945443 -0.566070 0.496038 25 6 0 -2.654874 3.758623 -0.352596 26 6 0 5.122849 -0.581226 1.259908 27 6 0 4.015316 -0.150147 -0.842168 28 6 0 6.332352 -0.190441 0.709801 29 6 0 5.219931 0.242369 -1.403896 30 6 0 6.388334 0.225253 -0.629196 31 6 0 7.633884 0.628805 -1.201123 32 1 0 -1.530536 -2.010852 1.029099 33 1 0 -0.372767 1.027419 1.169523 34 1 0 -1.852061 0.410575 1.942032 35 1 0 -0.151247 -2.114449 -1.699836 36 1 0 -1.797558 -2.688142 -1.360244 37 1 0 -0.407121 -3.488983 -0.607517 38 1 0 -1.065085 1.231420 -1.326214 39 1 0 -2.813435 0.072278 -2.525207 40 1 0 -5.990429 -1.464593 0.947103 41 1 0 -5.210726 -0.308471 -3.120722 42 1 0 -3.527673 2.296564 2.297593 43 1 0 3.086169 -1.357560 3.203590 44 1 0 -2.668046 4.520427 -1.120078 45 1 0 5.101845 -0.905875 2.294912 46 1 0 3.106834 -0.138653 -1.433644 47 1 0 7.236281 -0.206994 1.309239 48 1 0 5.262432 0.563465 -2.439299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615391 4.273546 6.297133 0.000000 5 N 5.081756 3.629483 6.201835 2.933217 0.000000 6 N 2.562414 5.334429 8.720327 3.128544 4.804550 7 N 5.937180 4.752369 6.550038 2.773705 1.351343 8 N 7.162644 4.994531 6.399291 4.786184 2.189932 9 N 9.353059 12.853064 15.797772 9.552661 11.083575 10 C 3.864939 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678115 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419935 2.919054 14 C 3.914326 4.089019 6.382706 2.819894 5.028590 15 C 1.750357 4.145916 7.838519 3.024670 4.305551 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258195 9.978304 4.400785 5.655316 19 C 6.536406 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663331 21 C 5.965107 3.836206 6.109226 4.205341 1.342262 22 C 1.712383 6.008102 10.152980 5.143074 5.873797 23 C 7.497425 3.590629 1.340737 4.994266 5.001872 24 C 3.979492 7.637327 11.138140 5.197245 6.608165 25 C 7.079307 5.390450 6.623937 4.017909 2.090041 26 C 4.703975 8.722173 12.439996 6.560455 7.724661 27 C 4.975927 8.071064 11.084323 4.923593 6.700768 28 C 6.078850 9.998669 13.545582 7.484103 8.744362 29 C 6.293704 9.434056 12.306357 6.093269 7.850820 30 C 6.767360 10.324093 13.490233 7.287883 8.805484 31 C 8.192128 11.714640 14.750394 8.513104 10.042355 32 H 2.768077 2.334147 6.073404 3.304698 4.108405 33 H 3.279235 3.895068 7.443584 2.595742 2.072995 34 H 3.419286 2.311741 6.348560 3.355605 2.059644 35 H 4.382086 4.949537 6.938142 2.533828 5.195793 36 H 4.783441 3.898550 5.446895 3.106348 5.176051 37 H 3.817944 4.593893 7.066402 3.849432 5.940391 38 H 5.212318 4.606791 6.392899 0.977305 2.437526 39 H 6.470053 4.494158 4.498025 2.324151 3.854690 40 H 6.937729 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457060 42 H 5.872043 3.465957 6.136052 4.881240 2.131899 43 H 2.446991 6.818267 11.112135 6.188147 6.699273 44 H 8.012773 6.391740 7.120603 4.611688 3.131301 45 H 4.435236 8.691445 12.674403 7.053099 7.960832 46 H 4.906617 7.457486 10.165166 4.003559 6.059353 47 H 6.777927 10.852840 14.536726 8.520236 9.643274 48 H 7.117244 9.915348 12.429103 6.252240 8.165049 6 7 8 9 10 6 N 0.000000 7 N 5.082989 0.000000 8 N 6.954757 2.254490 0.000000 9 N 7.612480 10.687258 12.670923 0.000000 10 C 3.232176 2.974925 4.500666 10.387178 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580240 2.428534 3.609047 10.431989 1.547241 13 C 4.673632 3.425576 4.414784 11.831382 1.535104 14 C 3.026739 5.382886 7.028791 10.102127 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522936 4.316392 4.697881 12.930312 2.577881 17 C 5.502528 3.707320 4.733078 12.227383 2.548493 18 C 1.377410 5.985788 7.750079 6.865667 4.442680 19 C 6.853702 5.239611 5.250768 14.227880 3.868017 20 C 6.837828 4.736626 5.279758 13.581415 3.844575 21 C 6.050876 2.198907 1.324127 12.266761 3.605851 22 C 2.315013 6.473061 7.942382 7.775021 4.817369 23 C 7.398136 5.389909 5.500534 14.501210 4.333159 24 C 2.454107 6.699957 8.594418 5.395640 5.552549 25 C 6.391873 1.323749 1.353444 11.718793 4.127126 26 C 3.744473 7.867242 9.648220 4.833093 6.837166 27 C 2.830262 6.520030 8.595253 4.834194 5.618924 28 C 4.879040 8.727469 10.574350 3.510996 7.937366 29 C 4.215602 7.530090 9.619238 3.511841 6.911026 30 C 5.072751 8.581226 10.565733 2.592061 7.974758 31 C 6.467488 9.713023 11.701977 1.163303 9.292487 32 H 3.329332 4.967626 6.101907 10.939955 2.143632 33 H 2.959016 2.733401 4.160835 9.456430 2.160460 34 H 4.064236 3.303346 3.920077 11.116391 2.194225 35 H 2.798586 5.290658 7.175676 9.320279 2.832340 36 H 4.064581 5.509800 6.985931 11.067859 2.767950 37 H 3.259598 6.386873 7.987785 10.143508 3.502252 38 H 3.787309 1.919167 4.053384 9.723037 1.934201 39 H 5.276736 3.551237 4.963411 11.527749 2.709451 40 H 7.584710 6.076565 5.807842 15.066018 4.730801 41 H 7.580107 5.311262 5.864845 13.992358 4.714054 42 H 6.404381 3.228132 2.152663 12.874647 4.015816 43 H 3.358992 7.333568 8.684877 7.746745 5.836993 44 H 7.093874 2.103204 2.150176 11.876385 4.960919 45 H 4.108615 8.268893 9.891120 5.633876 7.126039 46 H 2.449198 5.792160 7.950396 5.653489 4.842526 47 H 5.845615 9.669661 11.438346 3.493412 8.914273 48 H 4.844465 7.677829 9.828079 3.495098 7.240503 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072104 0.000000 15 C 1.505791 2.908897 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819904 4.490298 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451850 5.913233 4.280110 2.220856 19 C 4.439255 4.407498 2.451855 4.839286 5.828564 20 C 4.747305 4.805847 2.442662 4.686888 6.174394 21 C 4.909164 2.534299 3.632312 6.128105 5.437432 22 C 3.914456 4.586223 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180830 6.531314 24 C 4.941632 5.573374 7.050614 5.333492 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172382 6.703796 8.343268 6.612473 4.731475 27 C 5.222220 5.834065 7.068991 5.375103 4.122397 28 C 7.364121 7.833541 9.448043 7.687358 5.979005 29 C 6.584771 7.100666 8.339047 6.647891 5.508026 30 C 7.546806 8.012335 9.451813 7.707994 6.309100 31 C 8.921244 9.334608 10.751235 9.014028 7.719610 32 H 1.094241 2.816708 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576273 34 H 2.767350 1.089858 2.829199 4.236719 3.129731 35 H 2.166750 4.187728 3.544566 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703021 4.012902 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784900 3.750719 39 H 3.763581 3.871650 2.130677 3.648700 4.949807 40 H 5.148917 5.092491 3.427728 5.613984 6.467839 41 H 5.631540 5.712856 3.427753 5.394949 7.032607 42 H 5.102080 2.874217 3.940810 6.407417 5.623996 43 H 4.948574 5.465050 7.199216 5.796239 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982483 45 H 6.359822 6.873540 8.608875 6.922704 4.862770 46 H 4.569124 5.243237 6.226853 4.610539 3.714439 47 H 8.303687 8.731691 10.430343 8.664089 6.875782 48 H 7.047568 7.537483 8.590391 6.974397 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824827 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159451 2.425487 0.000000 21 C 3.777036 4.309817 6.823149 4.539399 4.998117 22 C 6.662068 7.301167 1.373723 8.014513 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921372 7.806375 1.470258 9.272543 9.174831 25 C 4.909013 4.344959 7.247175 5.582476 5.079244 26 C 9.131683 9.162798 2.511226 10.497571 10.528368 27 C 8.125581 7.591354 2.482171 9.426575 8.962049 28 C 10.328418 10.158292 3.780536 11.686697 11.536700 29 C 9.446781 8.760186 3.762194 10.730761 10.120532 30 C 10.475703 9.983814 4.273635 11.798673 11.357599 31 C 11.821392 11.201803 5.702373 13.129907 12.565842 32 H 2.737751 3.855379 4.307986 3.968570 4.822496 33 H 4.139715 4.492841 3.626026 5.471877 5.749542 34 H 2.893114 4.123378 4.791481 4.169901 5.118117 35 H 4.555162 3.846192 4.095795 5.573909 4.995634 36 H 3.354992 3.006758 5.346971 4.136707 3.847505 37 H 4.532970 4.634490 4.297232 5.494605 5.578275 38 H 4.023927 2.903511 4.935342 5.079334 4.224094 39 H 3.352392 1.084110 6.618388 3.867643 2.148591 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709082 4.802742 7.097832 4.399684 5.370533 43 H 7.580687 8.340834 2.220200 8.922211 9.592991 44 H 5.795697 4.895660 7.950371 6.365758 5.536674 45 H 9.252859 9.552687 2.745430 10.621700 10.892860 46 H 7.366172 6.634776 2.669534 8.621633 7.993173 47 H 11.257997 11.186922 4.656070 12.625311 12.564315 48 H 9.788222 8.844360 4.629661 11.017202 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076288 8.854082 0.000000 24 C 7.812921 2.538933 9.809070 0.000000 25 C 2.090476 7.665110 5.632907 7.936456 0.000000 26 C 8.854155 3.027680 11.109460 1.403571 9.051378 27 C 7.977920 3.776790 9.771469 1.403093 7.746586 28 C 9.890409 4.411199 12.214859 2.425722 9.873906 29 C 9.111329 4.959017 11.006278 2.426447 8.688028 30 C 10.011978 5.219547 12.173843 2.803580 9.712920 31 C 11.236851 6.624657 13.444649 4.232337 10.787692 32 H 4.950060 4.212256 4.841756 5.688400 6.038216 33 H 3.199774 3.826413 6.132547 4.651852 3.870960 34 H 2.647395 4.612497 5.109530 6.054403 4.137541 35 H 6.407852 4.868183 5.731293 4.899205 6.525042 36 H 6.153337 5.780614 4.319315 6.397736 6.581119 37 H 7.009285 4.632295 5.934583 5.357804 7.592442 38 H 3.677856 5.671845 5.127317 5.626452 3.140401 39 H 4.690071 7.285649 3.373301 7.430871 4.281883 40 H 5.052404 8.513987 2.162603 9.986609 6.332230 41 H 5.781119 9.439604 2.145291 9.847982 5.544020 42 H 1.081150 6.945824 5.172669 8.202910 3.150063 43 H 7.615149 1.080629 9.825364 2.948838 8.472388 44 H 3.136140 8.483316 6.223775 8.498384 1.081456 45 H 9.005984 2.731112 11.351990 2.165336 9.430458 46 H 7.377169 4.041456 8.868292 2.147003 7.039511 47 H 10.741321 5.070965 13.204121 3.408790 10.785303 48 H 9.438714 5.900824 11.160650 3.409767 8.789033 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077181 7.520989 8.393963 33 H 5.726929 4.968786 6.830311 6.206212 7.042113 34 H 7.078018 6.518611 8.298447 7.825382 8.634215 35 H 6.239146 4.685545 7.179500 5.872966 7.027560 36 H 7.693915 6.363908 8.753229 7.604929 8.719583 37 H 6.520958 5.546245 7.618149 6.798597 7.744303 38 H 6.947247 5.287107 7.803148 6.362836 7.553255 39 H 8.816960 7.036614 9.704624 8.113029 9.396319 40 H 11.152719 10.249107 12.390751 11.580721 12.592620 41 H 11.227070 9.504564 12.162627 10.585345 11.875637 42 H 9.175511 8.528844 10.292054 9.718092 10.544364 43 H 2.920388 4.323114 4.256625 5.323687 5.300928 44 H 9.611933 8.158359 10.322204 8.977890 10.035313 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359744 3.254418 0.000000 34 H 9.995509 2.607706 1.779207 0.000000 35 H 8.269366 3.059453 4.260707 4.746758 0.000000 36 H 9.998977 2.497796 4.715416 4.528802 1.776171 37 H 9.053524 2.474964 4.853549 4.877972 1.774253 38 H 8.720714 4.034410 2.598004 3.460426 3.488485 39 H 10.545586 4.314899 4.529922 4.582020 3.542634 40 H 13.950595 4.493970 6.149612 4.651046 6.443961 41 H 13.021035 5.801975 6.602776 6.117935 5.556870 42 H 11.815363 4.914413 3.582834 2.547754 6.843736 43 H 6.635424 5.144819 4.667954 5.394808 5.924300 44 H 11.012768 6.969254 4.765678 5.189723 7.119830 45 H 4.581346 6.841910 5.914009 7.086210 6.709220 46 H 4.597525 5.574535 4.499315 6.023910 3.819650 47 H 2.675550 8.954857 7.709793 9.131253 8.201737 48 H 2.676028 8.049926 6.707781 8.356761 6.084896 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987561 4.819921 0.000000 39 H 3.163711 4.706428 2.416180 0.000000 40 H 4.939746 6.139082 6.057679 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420309 7.186798 4.508974 5.358823 4.694176 43 H 6.815410 5.592010 6.667447 8.346789 9.353493 44 H 7.264909 8.338174 3.664635 4.667072 7.150660 45 H 8.008645 6.741309 7.464020 9.318905 11.187819 46 H 5.527960 4.924944 4.392443 6.023752 9.496645 47 H 9.741277 8.536217 8.827645 10.760008 13.291296 48 H 7.847341 7.205664 6.459303 8.091247 11.925084 41 42 43 44 45 41 H 0.000000 42 H 6.243157 0.000000 43 H 10.485036 7.610280 0.000000 44 H 5.812578 4.167134 9.292784 0.000000 45 H 11.663409 9.204575 2.256693 10.073635 0.000000 46 H 8.488632 7.991815 4.794800 7.426614 4.297770 47 H 13.212223 11.095375 4.704870 11.240364 2.452714 48 H 10.531460 10.134482 6.345759 8.960490 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739709 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794747859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1626 719. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000652 -0.000003051 -0.000002240 2 9 0.000000409 -0.000002202 -0.000000486 3 9 -0.000000271 0.000001477 0.000000262 4 8 -0.000000296 0.000001446 0.000000607 5 7 0.000000073 -0.000000973 0.000003028 6 7 0.000000041 -0.000000253 -0.000001540 7 7 -0.000000167 0.000000386 0.000003806 8 7 0.000000021 -0.000000961 0.000005347 9 7 -0.000000356 0.000002220 -0.000000583 10 6 -0.000000022 0.000000067 0.000000219 11 6 0.000000090 -0.000000316 -0.000001548 12 6 0.000000184 -0.000001269 0.000001406 13 6 -0.000000106 0.000000451 0.000000172 14 6 -0.000000111 0.000001058 -0.000002727 15 6 0.000000064 -0.000001125 -0.000001544 16 6 0.000000101 -0.000000696 -0.000000190 17 6 -0.000000312 0.000001980 0.000000614 18 6 0.000000310 -0.000001241 -0.000001511 19 6 0.000000137 -0.000000391 -0.000000071 20 6 -0.000000448 0.000002356 0.000000555 21 6 0.000000285 -0.000001797 0.000003948 22 6 0.000000519 -0.000002803 -0.000001896 23 6 -0.000000237 0.000001152 0.000000229 24 6 0.000000149 -0.000000492 -0.000001429 25 6 -0.000000188 0.000000347 0.000005108 26 6 0.000000358 -0.000001385 -0.000001641 27 6 -0.000000142 0.000001126 -0.000000979 28 6 0.000000190 -0.000000674 -0.000001515 29 6 -0.000000247 0.000001817 -0.000000689 30 6 -0.000000133 0.000000913 -0.000000965 31 6 -0.000000372 0.000001599 -0.000000705 32 1 0.000000298 -0.000001281 -0.000002003 33 1 0.000000191 -0.000001427 0.000001412 34 1 0.000000422 -0.000002380 0.000000950 35 1 -0.000000293 0.000001999 -0.000002399 36 1 -0.000000199 0.000001548 -0.000002727 37 1 -0.000000026 0.000000690 -0.000003978 38 1 -0.000000300 0.000001532 0.000001795 39 1 -0.000000535 0.000002906 0.000000777 40 1 0.000000231 -0.000001328 -0.000000393 41 1 -0.000000653 0.000003555 0.000000820 42 1 0.000000429 -0.000002869 0.000003581 43 1 0.000000713 -0.000003756 -0.000002175 44 1 -0.000000365 0.000001241 0.000006057 45 1 0.000000507 -0.000002628 -0.000002048 46 1 -0.000000319 0.000001781 -0.000000721 47 1 0.000000261 -0.000001386 -0.000001676 48 1 -0.000000538 0.000003041 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001649 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 0.000000024 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 87 DE= -1.82D-11 DEPred=-1.27D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00220 0.00256 0.00343 0.00511 Eigenvalues --- 0.00580 0.00976 0.01294 0.01445 0.01490 Eigenvalues --- 0.01801 0.01900 0.01965 0.02054 0.02065 Eigenvalues --- 0.02124 0.02133 0.02157 0.02162 0.02174 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02465 Eigenvalues --- 0.02506 0.02645 0.02909 0.03878 0.04845 Eigenvalues --- 0.04851 0.04936 0.05495 0.05597 0.05685 Eigenvalues --- 0.05839 0.05909 0.06282 0.06736 0.06877 Eigenvalues --- 0.07479 0.08130 0.08652 0.09356 0.12372 Eigenvalues --- 0.14516 0.14891 0.15767 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16026 Eigenvalues --- 0.16039 0.16102 0.16130 0.16937 0.17307 Eigenvalues --- 0.18075 0.18721 0.20161 0.21781 0.22014 Eigenvalues --- 0.22631 0.22727 0.23399 0.23751 0.24152 Eigenvalues --- 0.24181 0.24609 0.24840 0.24976 0.25035 Eigenvalues --- 0.25109 0.25642 0.25880 0.26594 0.26823 Eigenvalues --- 0.27378 0.28445 0.29229 0.29705 0.30921 Eigenvalues --- 0.32297 0.32874 0.33656 0.34443 0.34509 Eigenvalues --- 0.34531 0.34560 0.34819 0.35019 0.35387 Eigenvalues --- 0.35396 0.35420 0.35438 0.35494 0.35557 Eigenvalues --- 0.35571 0.35628 0.35738 0.36002 0.36043 Eigenvalues --- 0.36363 0.41286 0.41926 0.42286 0.42381 Eigenvalues --- 0.42978 0.44123 0.44964 0.45507 0.46287 Eigenvalues --- 0.46628 0.47154 0.47386 0.47532 0.47773 Eigenvalues --- 0.47996 0.48772 0.49301 0.50189 0.52043 Eigenvalues --- 0.53053 0.54559 0.55872 0.56677 0.60973 Eigenvalues --- 0.64208 0.66911 1.26290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.40560612D-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: 0.67536 0.32464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 -0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 0.00000 1.89081 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.707560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716882 2.570079 2 9 0 -3.569142 -1.124042 1.740377 3 9 0 -7.011476 -1.113606 -1.428640 4 8 0 -0.871651 0.275433 -1.264321 5 7 0 -2.122063 2.042588 0.714921 6 7 0 1.547885 -1.021102 0.236553 7 7 0 -1.813697 2.737682 -0.402166 8 7 0 -3.474237 3.765183 0.724587 9 7 0 8.648126 0.957611 -1.666374 10 6 0 -1.559276 -0.214789 -0.140720 11 6 0 -0.888225 -1.566560 0.262682 12 6 0 -1.431726 0.804094 1.016675 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806525 -2.523766 -0.929612 15 6 0 0.476514 -1.386719 0.873051 16 6 0 -3.968857 -0.899538 0.467975 17 6 0 -3.518355 -0.256807 -1.770156 18 6 0 2.650205 -0.972067 1.061019 19 6 0 -5.304776 -1.125911 0.179657 20 6 0 -4.850680 -0.470464 -2.111013 21 6 0 -3.113221 2.666951 1.370240 22 6 0 2.403006 -1.318240 2.367225 23 6 0 -5.723124 -0.901919 -1.123823 24 6 0 3.945438 -0.566071 0.496041 25 6 0 -2.654853 3.758620 -0.352620 26 6 0 5.122848 -0.581250 1.259905 27 6 0 4.015305 -0.150114 -0.842154 28 6 0 6.332348 -0.190453 0.709802 29 6 0 5.219918 0.242414 -1.403878 30 6 0 6.388324 0.225276 -0.629184 31 6 0 7.633872 0.628840 -1.201108 32 1 0 -1.530542 -2.010856 1.029099 33 1 0 -0.372754 1.027412 1.169504 34 1 0 -1.852048 0.410580 1.942023 35 1 0 -0.151251 -2.114468 -1.699835 36 1 0 -1.797564 -2.688153 -1.360243 37 1 0 -0.407133 -3.488997 -0.607512 38 1 0 -1.065083 1.231402 -1.326231 39 1 0 -2.813443 0.072259 -2.525211 40 1 0 -5.990430 -1.464572 0.947124 41 1 0 -5.210738 -0.308482 -3.120713 42 1 0 -3.527641 2.296585 2.297586 43 1 0 3.086167 -1.357588 3.203587 44 1 0 -2.668025 4.520419 -1.120108 45 1 0 5.101848 -0.905927 2.294900 46 1 0 3.106820 -0.138604 -1.433626 47 1 0 7.236281 -0.207022 1.309235 48 1 0 5.262415 0.563536 -2.439273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081770 3.629483 6.201837 2.933217 0.000000 6 N 2.562413 5.334421 8.720327 3.128543 4.804535 7 N 5.937196 4.752367 6.550036 2.773704 1.351343 8 N 7.162658 4.994533 6.399299 4.786185 2.189932 9 N 9.353059 12.853049 15.797773 9.552653 11.083534 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089024 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024675 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258187 9.978303 4.400788 5.655305 19 C 6.536402 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965119 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143083 5.873800 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637317 11.138140 5.197244 6.608144 25 C 7.079322 5.390450 6.623939 4.017909 2.090042 26 C 4.703976 8.722165 12.439996 6.560460 7.724653 27 C 4.975926 8.071049 11.084322 4.923582 6.700725 28 C 6.078850 9.998659 13.545582 7.484104 8.744345 29 C 6.293703 9.434040 12.306356 6.093257 7.850772 30 C 6.767359 10.324080 13.490234 7.287878 8.805449 31 C 8.192128 11.714625 14.750394 8.513097 10.042316 32 H 2.768076 2.334147 6.073399 3.304698 4.108407 33 H 3.279253 3.895067 7.443584 2.595742 2.072995 34 H 3.419295 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949543 6.938153 2.533826 5.195792 36 H 4.783436 3.898560 5.446903 3.106341 5.176052 37 H 3.817932 4.593897 7.066406 3.849430 5.940391 38 H 5.212332 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872053 3.465963 6.136063 4.881242 2.131899 43 H 2.446991 6.818260 11.112131 6.188157 6.699277 44 H 8.012789 6.391739 7.120604 4.611687 3.131302 45 H 4.435236 8.691440 12.674403 7.053110 7.960839 46 H 4.906616 7.457469 10.165165 4.003539 6.059296 47 H 6.777928 10.852832 14.536727 8.520241 9.643264 48 H 7.117243 9.915331 12.429102 6.252222 8.164989 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687218 12.670867 0.000000 10 C 3.232171 2.974924 4.500668 10.387166 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580226 2.428534 3.609047 10.431958 1.547242 13 C 4.673630 3.425574 4.414789 11.831375 1.535104 14 C 3.026745 5.382883 7.028794 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872419 2.558436 16 C 5.522932 4.316391 4.697885 12.930302 2.577881 17 C 5.502528 3.707319 4.733085 12.227381 2.548493 18 C 1.377410 5.985781 7.750066 6.865667 4.442678 19 C 6.853699 5.239609 5.250773 14.227873 3.868017 20 C 6.837829 4.736625 5.279766 13.581416 3.844575 21 C 6.050859 2.198907 1.324127 12.266710 3.605853 22 C 2.315013 6.473069 7.942383 7.775020 4.817372 23 C 7.398135 5.389908 5.500542 14.501209 4.333159 24 C 2.454108 6.699940 8.594392 5.395640 5.552543 25 C 6.391860 1.323749 1.353444 11.718743 4.127126 26 C 3.744473 7.867239 9.648208 4.833093 6.837165 27 C 2.830263 6.519986 8.595201 4.834193 5.618910 28 C 4.879040 8.727457 10.574327 3.510996 7.937362 29 C 4.215603 7.530042 9.619179 3.511841 6.911011 30 C 5.072752 8.581193 10.565688 2.592061 7.974748 31 C 6.467488 9.712985 11.701925 1.163303 9.292476 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958997 2.733402 4.160834 9.456392 2.160460 34 H 4.064221 3.303346 3.920077 11.116359 2.194224 35 H 2.798591 5.290655 7.175678 9.320292 2.832340 36 H 4.064585 5.509796 6.985935 11.067871 2.767949 37 H 3.259609 6.386871 7.987788 10.143531 3.502252 38 H 3.787304 1.919166 4.053385 9.723019 1.934201 39 H 5.276738 3.551237 4.963419 11.527750 2.709451 40 H 7.584707 6.076563 5.807847 15.066010 4.730802 41 H 7.580109 5.311261 5.864854 13.992363 4.714054 42 H 6.404364 3.228132 2.152663 12.874593 4.015819 43 H 3.358992 7.333578 8.684880 7.746745 5.836996 44 H 7.093862 2.103204 2.150176 11.876333 4.960919 45 H 4.108614 8.268906 9.891127 5.633876 7.126043 46 H 2.449199 5.792099 7.950330 5.653489 4.842506 47 H 5.845615 9.669657 11.438331 3.493412 8.914272 48 H 4.844466 7.677765 9.828003 3.495098 7.240483 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451840 5.913231 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941633 5.573356 7.050611 5.333498 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703788 8.343267 6.612474 4.731475 27 C 5.222221 5.834030 7.068982 5.375120 4.122398 28 C 7.364121 7.833527 9.448041 7.687362 5.979005 29 C 6.584772 7.100629 8.339038 6.647908 5.508027 30 C 7.546806 8.012308 9.451807 7.708005 6.309100 31 C 8.921245 9.334578 10.751228 9.014040 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148917 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940817 6.407423 5.623992 43 H 4.948575 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359821 6.873545 8.608878 6.922698 4.862770 46 H 4.569126 5.243191 6.226840 4.610563 3.714439 47 H 8.303687 8.731683 10.430343 8.664090 6.875783 48 H 7.047570 7.537438 8.590379 6.974420 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823134 4.539405 4.998126 22 C 6.662064 7.301170 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806375 1.470258 9.272539 9.174833 25 C 4.909014 4.344962 7.247166 5.582477 5.079247 26 C 9.131679 9.162801 2.511226 10.497568 10.528372 27 C 8.125572 7.591351 2.482171 9.426568 8.962048 28 C 10.328413 10.158295 3.780536 11.686693 11.536703 29 C 9.446770 8.760182 3.762194 10.730754 10.120532 30 C 10.475694 9.983813 4.273635 11.798667 11.357600 31 C 11.821383 11.201801 5.702373 13.129900 12.565843 32 H 2.737748 3.855375 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626013 5.471877 5.749543 34 H 2.893114 4.123379 4.791468 4.169900 5.118118 35 H 4.555169 3.846198 4.095797 5.573917 4.995643 36 H 3.355001 3.006758 5.346973 4.136717 3.847507 37 H 4.532974 4.634490 4.297237 5.494609 5.578276 38 H 4.023927 2.903512 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709090 4.802751 7.097815 4.399694 5.370543 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895662 7.950364 6.365758 5.536676 45 H 9.252858 9.552692 2.745430 10.621698 10.892865 46 H 7.366160 6.634770 2.669534 8.621624 7.993171 47 H 11.257993 11.186926 4.656070 12.625308 12.564319 48 H 9.788210 8.844354 4.629661 11.017193 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076296 8.854080 0.000000 24 C 7.812895 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632909 7.936436 0.000000 26 C 8.854141 3.027681 11.109460 1.403571 9.051372 27 C 7.977871 3.776789 9.771466 1.403093 7.746538 28 C 9.890385 4.411200 12.214859 2.425722 9.873890 29 C 9.111274 4.959017 11.006275 2.426447 8.687972 30 C 10.011935 5.219547 12.173842 2.803580 9.712881 31 C 11.236803 6.624656 13.444647 4.232337 10.787646 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651830 3.870960 34 H 2.647396 4.612494 5.109530 6.054383 4.137541 35 H 6.407854 4.868180 5.731303 4.899211 6.525042 36 H 6.153343 5.780612 4.319322 6.397741 6.581118 37 H 7.009288 4.632292 5.934586 5.357816 7.592441 38 H 3.677857 5.671854 5.127317 5.626447 3.140401 39 H 4.690078 7.285654 3.373301 7.430874 4.281887 40 H 5.052410 8.513981 2.162603 9.986603 6.332230 41 H 5.781128 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945818 5.172679 8.202882 3.150063 43 H 7.615149 1.080629 9.825362 2.948838 8.472396 44 H 3.136140 8.483324 6.223776 8.498365 1.081456 45 H 9.005988 2.731113 11.351991 2.165336 9.430470 46 H 7.377108 4.041455 8.868289 2.147004 7.039446 47 H 10.741305 5.070965 13.204121 3.408790 10.785295 48 H 9.438645 5.900824 11.160646 3.409767 8.788959 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141691 8.077181 7.520991 8.393964 33 H 5.726919 4.968742 6.830294 6.206166 7.042079 34 H 7.078007 6.518577 8.298431 7.825346 8.634187 35 H 6.239146 4.685562 7.179502 5.872984 7.027570 36 H 7.693915 6.363922 8.753232 7.604944 8.719592 37 H 6.520961 5.546274 7.618157 6.798627 7.744323 38 H 6.947250 5.287084 7.803146 6.362810 7.553240 39 H 8.816966 7.036613 9.704629 8.113028 9.396321 40 H 11.152714 10.249100 12.390745 11.580713 12.592613 41 H 11.227075 9.504567 12.162632 10.585348 11.875642 42 H 9.175494 8.528795 10.292027 9.718037 10.544320 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611929 8.158311 10.322190 8.977833 10.035274 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359708 3.254421 0.000000 34 H 9.995478 2.607710 1.779207 0.000000 35 H 8.269378 3.059453 4.260702 4.746757 0.000000 36 H 9.998988 2.497797 4.715414 4.528805 1.776171 37 H 9.053546 2.474964 4.853547 4.877972 1.774253 38 H 8.720696 4.034410 2.598004 3.460426 3.488483 39 H 10.545587 4.314895 4.529923 4.582021 3.542638 40 H 13.950587 4.493968 6.149611 4.651046 6.443971 41 H 13.021039 5.801970 6.602777 6.117936 5.556878 42 H 11.815313 4.914419 3.582832 2.547754 6.843740 43 H 6.635424 5.144819 4.667960 5.394806 5.924297 44 H 11.012721 6.969254 4.765678 5.189724 7.119828 45 H 4.581345 6.841909 5.914015 7.086211 6.709212 46 H 4.597525 5.574537 4.499257 6.023867 3.819677 47 H 2.675549 8.954857 7.709783 9.131241 8.201736 48 H 2.676028 8.049929 6.707725 8.356717 6.084920 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819919 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939758 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358831 4.694186 43 H 6.815408 5.592006 6.667458 8.346795 9.353485 44 H 7.264906 8.338173 3.664634 4.667074 7.150660 45 H 8.008639 6.741299 7.464034 9.318913 11.187815 46 H 5.527981 4.924984 4.392405 6.023747 9.496637 47 H 9.741277 8.536219 8.827648 10.760014 13.291291 48 H 7.847362 7.205702 6.459267 8.091243 11.925075 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485039 7.610275 0.000000 44 H 5.812580 4.167134 9.292794 0.000000 45 H 11.663414 9.204573 2.256696 10.073650 0.000000 46 H 8.488633 7.991756 4.794799 7.426548 4.297770 47 H 13.212229 11.095355 4.704871 11.240359 2.452714 48 H 10.531463 10.134415 6.345758 8.960412 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798961840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2420 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2497 1004. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000651 -0.000003038 -0.000002172 2 9 0.000000381 -0.000002209 -0.000000520 3 9 -0.000000277 0.000001480 0.000000242 4 8 -0.000000249 0.000001463 0.000000612 5 7 0.000000000 -0.000000938 0.000003111 6 7 -0.000000080 -0.000000286 -0.000001574 7 7 -0.000000049 0.000000337 0.000003729 8 7 0.000000108 -0.000001103 0.000005345 9 7 -0.000000379 0.000002207 -0.000000577 10 6 -0.000000027 0.000000118 0.000000192 11 6 0.000000210 -0.000000406 -0.000001554 12 6 0.000000213 -0.000001284 0.000001331 13 6 -0.000000117 0.000000437 0.000000234 14 6 -0.000000134 0.000001060 -0.000002745 15 6 0.000000157 -0.000001039 -0.000001564 16 6 0.000000170 -0.000000684 -0.000000104 17 6 -0.000000355 0.000001998 0.000000533 18 6 0.000000421 -0.000001222 -0.000001420 19 6 0.000000059 -0.000000395 -0.000000139 20 6 -0.000000417 0.000002365 0.000000537 21 6 0.000000220 -0.000001694 0.000003841 22 6 0.000000420 -0.000002801 -0.000001944 23 6 -0.000000217 0.000001129 0.000000297 24 6 0.000000132 -0.000000502 -0.000001420 25 6 -0.000000324 0.000000441 0.000005234 26 6 0.000000359 -0.000001363 -0.000001647 27 6 -0.000000149 0.000001119 -0.000001005 28 6 0.000000128 -0.000000643 -0.000001602 29 6 -0.000000149 0.000001798 -0.000000628 30 6 -0.000000058 0.000000929 -0.000001003 31 6 -0.000000451 0.000001575 -0.000000669 32 1 0.000000295 -0.000001304 -0.000001977 33 1 0.000000231 -0.000001441 0.000001411 34 1 0.000000400 -0.000002387 0.000000970 35 1 -0.000000301 0.000001994 -0.000002385 36 1 -0.000000207 0.000001543 -0.000002729 37 1 -0.000000028 0.000000687 -0.000003984 38 1 -0.000000331 0.000001530 0.000001803 39 1 -0.000000530 0.000002924 0.000000781 40 1 0.000000254 -0.000001332 -0.000000377 41 1 -0.000000652 0.000003554 0.000000835 42 1 0.000000429 -0.000002861 0.000003569 43 1 0.000000731 -0.000003766 -0.000002185 44 1 -0.000000351 0.000001228 0.000006067 45 1 0.000000490 -0.000002614 -0.000002038 46 1 -0.000000333 0.000001761 -0.000000729 47 1 0.000000255 -0.000001378 -0.000001659 48 1 -0.000000552 0.000003015 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000035 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 88 DE= -3.41D-11 DEPred=-3.71D-12 R= 9.20D+00 Trust test= 9.20D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00178 0.00242 0.00347 0.00508 Eigenvalues --- 0.00578 0.00976 0.01293 0.01442 0.01492 Eigenvalues --- 0.01802 0.01895 0.01968 0.02054 0.02066 Eigenvalues --- 0.02124 0.02134 0.02157 0.02161 0.02174 Eigenvalues --- 0.02180 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02467 Eigenvalues --- 0.02506 0.02645 0.02915 0.03875 0.04859 Eigenvalues --- 0.04890 0.04949 0.05498 0.05599 0.05686 Eigenvalues --- 0.05849 0.05915 0.06288 0.06740 0.06885 Eigenvalues --- 0.07484 0.08132 0.08651 0.09359 0.12364 Eigenvalues --- 0.14568 0.14957 0.15763 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16024 Eigenvalues --- 0.16038 0.16104 0.16131 0.16918 0.17271 Eigenvalues --- 0.18110 0.18763 0.20188 0.21874 0.22029 Eigenvalues --- 0.22670 0.22721 0.23393 0.23749 0.24145 Eigenvalues --- 0.24212 0.24636 0.24826 0.24975 0.25021 Eigenvalues --- 0.25109 0.25637 0.25876 0.26628 0.26842 Eigenvalues --- 0.27377 0.28508 0.29236 0.29726 0.30991 Eigenvalues --- 0.32299 0.32853 0.33668 0.34443 0.34516 Eigenvalues --- 0.34535 0.34561 0.34816 0.35022 0.35391 Eigenvalues --- 0.35398 0.35426 0.35438 0.35491 0.35557 Eigenvalues --- 0.35574 0.35628 0.35755 0.36007 0.36044 Eigenvalues --- 0.36369 0.41321 0.41997 0.42335 0.42379 Eigenvalues --- 0.42983 0.44195 0.44972 0.45516 0.46272 Eigenvalues --- 0.46613 0.47108 0.47365 0.47540 0.47788 Eigenvalues --- 0.48004 0.48782 0.49321 0.50221 0.52058 Eigenvalues --- 0.53079 0.54590 0.55873 0.56711 0.61019 Eigenvalues --- 0.64160 0.66936 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.78239404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33995 0.66005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 0.00000 -0.00000 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-0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.871879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716865 2.570083 2 9 0 -3.569145 -1.124051 1.740372 3 9 0 -7.011471 -1.113612 -1.428654 4 8 0 -0.871650 0.275444 -1.264313 5 7 0 -2.122073 2.042588 0.714931 6 7 0 1.547888 -1.021099 0.236553 7 7 0 -1.813705 2.737688 -0.402151 8 7 0 -3.474257 3.765176 0.724598 9 7 0 8.648134 0.957582 -1.666386 10 6 0 -1.559277 -0.214784 -0.140716 11 6 0 -0.888223 -1.566554 0.262683 12 6 0 -1.431733 0.804095 1.016683 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806520 -2.523757 -0.929613 15 6 0 0.476516 -1.386711 0.873052 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518351 -0.256800 -1.770157 18 6 0 2.650208 -0.972061 1.061019 19 6 0 -5.304775 -1.125918 0.179648 20 6 0 -4.850674 -0.470460 -2.111019 21 6 0 -3.113239 2.666943 1.370248 22 6 0 2.403007 -1.318226 2.367227 23 6 0 -5.723120 -0.901922 -1.123833 24 6 0 3.945441 -0.566071 0.496039 25 6 0 -2.654866 3.758622 -0.352605 26 6 0 5.122849 -0.581234 1.259907 27 6 0 4.015312 -0.150135 -0.842163 28 6 0 6.332350 -0.190444 0.709802 29 6 0 5.219926 0.242385 -1.403889 30 6 0 6.388330 0.225262 -0.629191 31 6 0 7.633879 0.628818 -1.201118 32 1 0 -1.530538 -2.010853 1.029099 33 1 0 -0.372762 1.027417 1.169516 34 1 0 -1.852056 0.410577 1.942028 35 1 0 -0.151249 -2.114456 -1.699835 36 1 0 -1.797560 -2.688146 -1.360244 37 1 0 -0.407125 -3.488988 -0.607516 38 1 0 -1.065084 1.231413 -1.326220 39 1 0 -2.813438 0.072271 -2.525209 40 1 0 -5.990429 -1.464585 0.947111 41 1 0 -5.210731 -0.308474 -3.120718 42 1 0 -3.527662 2.296571 2.297590 43 1 0 3.086168 -1.357571 3.203589 44 1 0 -2.668038 4.520424 -1.120089 45 1 0 5.101846 -0.905893 2.294908 46 1 0 3.106829 -0.138636 -1.433638 47 1 0 7.236280 -0.207003 1.309238 48 1 0 5.262426 0.563491 -2.439289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615395 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334426 8.720327 3.128544 4.804544 7 N 5.937186 4.752368 6.550038 2.773705 1.351343 8 N 7.162650 4.994531 6.399293 4.786184 2.189932 9 N 9.353059 12.853058 15.797772 9.552658 11.083559 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382708 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258192 9.978304 4.400786 5.655312 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836207 6.109228 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143078 5.873798 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637323 11.138140 5.197245 6.608157 25 C 7.079313 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722170 12.439996 6.560457 7.724658 27 C 4.975927 8.071058 11.084322 4.923589 6.700752 28 C 6.078851 9.998665 13.545582 7.484103 8.744355 29 C 6.293703 9.434050 12.306357 6.093264 7.850802 30 C 6.767360 10.324088 13.490233 7.287881 8.805470 31 C 8.192128 11.714634 14.750393 8.513101 10.042340 32 H 2.768077 2.334147 6.073402 3.304698 4.108406 33 H 3.279242 3.895068 7.443584 2.595742 2.072995 34 H 3.419289 2.311741 6.348560 3.355605 2.059644 35 H 4.382084 4.949539 6.938147 2.533827 5.195793 36 H 4.783439 3.898554 5.446899 3.106345 5.176051 37 H 3.817939 4.593895 7.066404 3.849431 5.940391 38 H 5.212324 4.606790 6.392899 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872047 3.465958 6.136054 4.881240 2.131899 43 H 2.446991 6.818265 11.112133 6.188151 6.699275 44 H 8.012779 6.391739 7.120602 4.611688 3.131301 45 H 4.435236 8.691443 12.674403 7.053103 7.960834 46 H 4.906616 7.457480 10.165166 4.003552 6.059332 47 H 6.777928 10.852837 14.536726 8.520238 9.643269 48 H 7.117244 9.915342 12.429103 6.252233 8.165027 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954751 2.254490 0.000000 9 N 7.612480 10.687243 12.670902 0.000000 10 C 3.232174 2.974925 4.500667 10.387173 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580234 2.428534 3.609047 10.431977 1.547241 13 C 4.673631 3.425575 4.414785 11.831379 1.535104 14 C 3.026741 5.382885 7.028792 10.102131 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697881 12.930308 2.577881 17 C 5.502528 3.707320 4.733079 12.227382 2.548493 18 C 1.377410 5.985785 7.750075 6.865667 4.442679 19 C 6.853701 5.239610 5.250769 14.227877 3.868017 20 C 6.837828 4.736626 5.279760 13.581415 3.844575 21 C 6.050870 2.198907 1.324127 12.266742 3.605851 22 C 2.315013 6.473064 7.942383 7.775021 4.817370 23 C 7.398136 5.389909 5.500536 14.501210 4.333159 24 C 2.454108 6.699950 8.594408 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718774 4.127126 26 C 3.744473 7.867240 9.648215 4.833092 6.837166 27 C 2.830262 6.520013 8.595234 4.834193 5.618919 28 C 4.879040 8.727463 10.574341 3.510996 7.937364 29 C 4.215603 7.530072 9.619216 3.511841 6.911020 30 C 5.072752 8.581213 10.565716 2.592061 7.974754 31 C 6.467488 9.713008 11.701957 1.163303 9.292482 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959009 2.733401 4.160835 9.456415 2.160460 34 H 4.064230 3.303346 3.920077 11.116378 2.194224 35 H 2.798588 5.290657 7.175677 9.320283 2.832340 36 H 4.064582 5.509799 6.985932 11.067863 2.767950 37 H 3.259602 6.386873 7.987786 10.143516 3.502252 38 H 3.787307 1.919167 4.053384 9.723030 1.934201 39 H 5.276737 3.551238 4.963413 11.527749 2.709451 40 H 7.584709 6.076565 5.807843 15.066015 4.730802 41 H 7.580108 5.311262 5.864847 13.992360 4.714054 42 H 6.404375 3.228132 2.152663 12.874627 4.015816 43 H 3.358992 7.333572 8.684879 7.746745 5.836994 44 H 7.093870 2.103204 2.150176 11.876365 4.960919 45 H 4.108615 8.268897 9.891122 5.633875 7.126040 46 H 2.449198 5.792138 7.950372 5.653489 4.842519 47 H 5.845615 9.669659 11.438340 3.493412 8.914273 48 H 4.844465 7.677805 9.828051 3.495098 7.240495 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451846 5.913233 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573367 7.050613 5.333494 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172382 6.703793 8.343268 6.612474 4.731475 27 C 5.222220 5.834052 7.068987 5.375109 4.122397 28 C 7.364121 7.833535 9.448042 7.687360 5.979005 29 C 6.584771 7.100652 8.339044 6.647897 5.508027 30 C 7.546806 8.012324 9.451811 7.707998 6.309100 31 C 8.921244 9.334596 10.751232 9.014033 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750720 39 H 3.763581 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940811 6.407419 5.623994 43 H 4.948575 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359822 6.873541 8.608876 6.922702 4.862770 46 H 4.569124 5.243220 6.226848 4.610547 3.714439 47 H 8.303687 8.731687 10.430343 8.664090 6.875783 48 H 7.047569 7.537466 8.590386 6.974405 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309818 6.823144 4.539401 4.998120 22 C 6.662067 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806375 1.470258 9.272542 9.174832 25 C 4.909013 4.344959 7.247172 5.582476 5.079244 26 C 9.131681 9.162799 2.511226 10.497570 10.528370 27 C 8.125578 7.591353 2.482171 9.426573 8.962049 28 C 10.328416 10.158293 3.780536 11.686696 11.536701 29 C 9.446777 8.760184 3.762194 10.730758 10.120532 30 C 10.475699 9.983813 4.273635 11.798670 11.357599 31 C 11.821388 11.201802 5.702373 13.129904 12.565842 32 H 2.737750 3.855377 4.307987 3.968569 4.822494 33 H 4.139715 4.492841 3.626021 5.471877 5.749542 34 H 2.893114 4.123379 4.791476 4.169901 5.118118 35 H 4.555165 3.846194 4.095796 5.573912 4.995638 36 H 3.354996 3.006758 5.346971 4.136711 3.847506 37 H 4.532971 4.634490 4.297234 5.494606 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709084 4.802744 7.097826 4.399686 5.370536 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795696 4.895660 7.950369 6.365758 5.536674 45 H 9.252859 9.552689 2.745430 10.621699 10.892862 46 H 7.366167 6.634774 2.669534 8.621630 7.993173 47 H 11.257995 11.186923 4.656070 12.625310 12.564316 48 H 9.788217 8.844357 4.629661 11.017198 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076290 8.854081 0.000000 24 C 7.812911 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632907 7.936448 0.000000 26 C 8.854150 3.027681 11.109460 1.403571 9.051375 27 C 7.977902 3.776790 9.771468 1.403093 7.746569 28 C 9.890399 4.411200 12.214859 2.425722 9.873899 29 C 9.111309 4.959017 11.006277 2.426447 8.688007 30 C 10.011962 5.219547 12.173843 2.803580 9.712905 31 C 11.236833 6.624657 13.444648 4.232337 10.787674 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826414 6.132547 4.651844 3.870960 34 H 2.647395 4.612496 5.109530 6.054395 4.137541 35 H 6.407853 4.868182 5.731297 4.899207 6.525042 36 H 6.153339 5.780613 4.319318 6.397738 6.581119 37 H 7.009286 4.632294 5.934585 5.357809 7.592442 38 H 3.677856 5.671849 5.127317 5.626450 3.140401 39 H 4.690073 7.285651 3.373301 7.430872 4.281884 40 H 5.052405 8.513985 2.162603 9.986607 6.332230 41 H 5.781121 9.439605 2.145292 9.847983 5.544021 42 H 1.081150 6.945822 5.172671 8.202900 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472392 44 H 3.136140 8.483320 6.223775 8.498377 1.081456 45 H 9.005985 2.731113 11.351991 2.165336 9.430461 46 H 7.377146 4.041456 8.868291 2.147004 7.039487 47 H 10.741314 5.070965 13.204121 3.408789 10.785299 48 H 9.438688 5.900824 11.160649 3.409767 8.789006 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077181 7.520990 8.393963 33 H 5.726925 4.968770 6.830304 6.206194 7.042100 34 H 7.078014 6.518598 8.298440 7.825368 8.634204 35 H 6.239146 4.685551 7.179500 5.872972 7.027564 36 H 7.693915 6.363913 8.753230 7.604934 8.719586 37 H 6.520960 5.546256 7.618153 6.798608 7.744310 38 H 6.947248 5.287099 7.803147 6.362826 7.553249 39 H 8.816962 7.036614 9.704626 8.113029 9.396320 40 H 11.152717 10.249104 12.390748 11.580718 12.592617 41 H 11.227072 9.504565 12.162629 10.585346 11.875639 42 H 9.175504 8.528826 10.292043 9.718072 10.544348 43 H 2.920388 4.323114 4.256625 5.323687 5.300929 44 H 9.611931 8.158342 10.322198 8.977869 10.035298 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359730 3.254420 0.000000 34 H 9.995497 2.607708 1.779207 0.000000 35 H 8.269370 3.059453 4.260705 4.746758 0.000000 36 H 9.998980 2.497796 4.715415 4.528803 1.776171 37 H 9.053532 2.474964 4.853549 4.877972 1.774253 38 H 8.720707 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314897 4.529922 4.582021 3.542636 40 H 13.950591 4.493969 6.149612 4.651046 6.443965 41 H 13.021036 5.801973 6.602776 6.117936 5.556873 42 H 11.815344 4.914415 3.582834 2.547754 6.843737 43 H 6.635424 5.144819 4.667957 5.394807 5.924299 44 H 11.012750 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914011 7.086210 6.709217 46 H 4.597525 5.574535 4.499293 6.023894 3.819659 47 H 2.675549 8.954857 7.709789 9.131248 8.201737 48 H 2.676028 8.049927 6.707760 8.356744 6.084904 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163709 4.706427 2.416180 0.000000 40 H 4.939751 6.139084 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420312 7.186799 4.508975 5.358825 4.694179 43 H 6.815409 5.592008 6.667452 8.346792 9.353490 44 H 7.264908 8.338174 3.664635 4.667072 7.150660 45 H 8.008643 6.741306 7.464025 9.318908 11.187818 46 H 5.527967 4.924958 4.392429 6.023751 9.496642 47 H 9.741277 8.536218 8.827646 10.760010 13.291294 48 H 7.847348 7.205678 6.459289 8.091245 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243160 0.000000 43 H 10.485037 7.610279 0.000000 44 H 5.812578 4.167134 9.292788 0.000000 45 H 11.663411 9.204574 2.256695 10.073640 0.000000 46 H 8.488633 7.991793 4.794800 7.426590 4.297770 47 H 13.212225 11.095367 4.704871 11.240361 2.452714 48 H 10.531461 10.134458 6.345759 8.960461 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796552472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2347 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000570 -0.000003091 -0.000002076 2 9 0.000000404 -0.000002206 -0.000000485 3 9 -0.000000265 0.000001481 0.000000260 4 8 -0.000000274 0.000001475 0.000000621 5 7 0.000000153 -0.000000915 0.000002878 6 7 0.000000120 -0.000000238 -0.000001432 7 7 -0.000000239 0.000000421 0.000003792 8 7 0.000000024 -0.000000909 0.000005310 9 7 -0.000000364 0.000002227 -0.000000579 10 6 -0.000000013 0.000000111 0.000000168 11 6 0.000000112 -0.000000359 -0.000001581 12 6 0.000000177 -0.000001262 0.000001374 13 6 -0.000000079 0.000000453 0.000000188 14 6 -0.000000121 0.000001058 -0.000002744 15 6 0.000000282 -0.000001057 -0.000001635 16 6 0.000000127 -0.000000706 -0.000000098 17 6 -0.000000381 0.000001986 0.000000524 18 6 0.000000233 -0.000001217 -0.000001643 19 6 0.000000065 -0.000000391 -0.000000118 20 6 -0.000000427 0.000002353 0.000000576 21 6 0.000000217 -0.000001802 0.000004012 22 6 0.000000539 -0.000002778 -0.000002019 23 6 -0.000000202 0.000001161 0.000000211 24 6 0.000000091 -0.000000511 -0.000001413 25 6 -0.000000102 0.000000239 0.000005136 26 6 0.000000270 -0.000001390 -0.000001664 27 6 -0.000000176 0.000001094 -0.000000917 28 6 0.000000165 -0.000000688 -0.000001466 29 6 -0.000000311 0.000001799 -0.000000692 30 6 -0.000000125 0.000000920 -0.000000984 31 6 -0.000000290 0.000001618 -0.000000742 32 1 0.000000265 -0.000001304 -0.000001966 33 1 0.000000220 -0.000001439 0.000001412 34 1 0.000000395 -0.000002413 0.000001003 35 1 -0.000000296 0.000002003 -0.000002383 36 1 -0.000000212 0.000001548 -0.000002726 37 1 -0.000000026 0.000000687 -0.000003973 38 1 -0.000000311 0.000001517 0.000001808 39 1 -0.000000535 0.000002904 0.000000789 40 1 0.000000239 -0.000001328 -0.000000376 41 1 -0.000000643 0.000003549 0.000000846 42 1 0.000000401 -0.000002879 0.000003634 43 1 0.000000721 -0.000003766 -0.000002159 44 1 -0.000000373 0.000001236 0.000006077 45 1 0.000000510 -0.000002627 -0.000002051 46 1 -0.000000288 0.000001778 -0.000000702 47 1 0.000000286 -0.000001385 -0.000001663 48 1 -0.000000533 0.000003047 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001649 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 0.000000016 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 89 DE= -4.50D-11 DEPred=-6.87D-12 R= 6.55D+00 Trust test= 6.55D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00224 0.00269 0.00341 0.00512 Eigenvalues --- 0.00579 0.00975 0.01291 0.01445 0.01488 Eigenvalues --- 0.01801 0.01895 0.01967 0.02054 0.02066 Eigenvalues --- 0.02124 0.02133 0.02157 0.02162 0.02174 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02464 Eigenvalues --- 0.02506 0.02645 0.02906 0.03877 0.04833 Eigenvalues --- 0.04859 0.04931 0.05495 0.05594 0.05685 Eigenvalues --- 0.05834 0.05909 0.06278 0.06736 0.06875 Eigenvalues --- 0.07486 0.08116 0.08643 0.09356 0.12360 Eigenvalues --- 0.14336 0.14856 0.15756 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16022 Eigenvalues --- 0.16038 0.16103 0.16131 0.16921 0.17275 Eigenvalues --- 0.18077 0.18708 0.20164 0.21707 0.22018 Eigenvalues --- 0.22585 0.22721 0.23386 0.23742 0.24155 Eigenvalues --- 0.24201 0.24606 0.24862 0.24970 0.25027 Eigenvalues --- 0.25105 0.25641 0.25879 0.26544 0.26838 Eigenvalues --- 0.27352 0.28412 0.29262 0.29718 0.30833 Eigenvalues --- 0.32271 0.32847 0.33693 0.34443 0.34506 Eigenvalues --- 0.34534 0.34559 0.34821 0.35010 0.35386 Eigenvalues --- 0.35394 0.35416 0.35429 0.35494 0.35555 Eigenvalues --- 0.35568 0.35631 0.35715 0.35991 0.36035 Eigenvalues --- 0.36375 0.41312 0.41954 0.42223 0.42385 Eigenvalues --- 0.42982 0.44037 0.44937 0.45499 0.46278 Eigenvalues --- 0.46622 0.47143 0.47362 0.47534 0.47749 Eigenvalues --- 0.48000 0.48779 0.49249 0.50158 0.51983 Eigenvalues --- 0.53053 0.54521 0.55857 0.56674 0.61004 Eigenvalues --- 0.64192 0.66933 1.26239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.22096484D-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: 0.76056 0.23944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 -0.00000 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2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 -0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 0.00000 0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 -0.00000 0.00000 0.00000 2.09656 A84 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 -0.00000 0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 0.00000 -0.00000 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0.00574 D25 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 -0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 0.00000 0.00000 1.24953 D32 -2.98550 0.00000 0.00000 0.00000 0.00000 -2.98549 D33 -2.99049 0.00000 0.00000 0.00000 0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 0.00000 0.00000 -0.82067 D35 1.22749 0.00000 0.00000 0.00000 0.00000 1.22749 D36 1.17589 0.00000 0.00000 0.00000 0.00000 1.17589 D37 -2.93748 0.00000 0.00000 0.00000 0.00000 -2.93748 D38 -0.88933 0.00000 0.00000 0.00000 0.00000 -0.88932 D39 1.15858 -0.00000 -0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 -0.00000 -0.00000 -3.07387 D43 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0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93367 0.00000 0.00000 0.00000 0.00001 1.93368 D64 -1.23943 0.00000 0.00000 0.00000 0.00001 -1.23942 D65 -2.16756 0.00000 0.00000 0.00000 0.00001 -2.16756 D66 0.94252 0.00000 0.00000 0.00000 0.00001 0.94253 D67 -0.10431 0.00000 0.00000 0.00000 0.00001 -0.10430 D68 3.00578 0.00000 0.00000 0.00000 0.00001 3.00579 D69 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 -0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 0.00000 0.00000 -0.00000 0.00000 -3.13771 D87 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D89 -3.06626 0.00000 0.00000 -0.00000 0.00000 -3.06626 D90 0.07588 0.00000 0.00000 -0.00000 0.00000 0.07588 D91 0.07837 0.00000 0.00000 -0.00000 0.00000 0.07837 D92 -3.06267 0.00000 0.00000 -0.00000 0.00000 -3.06267 D93 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13252 0.00000 0.00000 -0.00000 0.00000 -3.13252 D105 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 0.00000 -0.00000 0.00000 -0.00000 3.13421 D112 -0.00466 0.00000 -0.00000 0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000009 0.000004 NO Predicted change in Energy=-1.644879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716880 2.570079 2 9 0 -3.569143 -1.124046 1.740375 3 9 0 -7.011475 -1.113606 -1.428643 4 8 0 -0.871651 0.275436 -1.264319 5 7 0 -2.122065 2.042587 0.714925 6 7 0 1.547886 -1.021101 0.236552 7 7 0 -1.813699 2.737684 -0.402161 8 7 0 -3.474241 3.765182 0.724593 9 7 0 8.648128 0.957604 -1.666377 10 6 0 -1.559276 -0.214788 -0.140719 11 6 0 -0.888225 -1.566559 0.262681 12 6 0 -1.431728 0.804093 1.016678 13 6 0 -3.037259 -0.461101 -0.474549 14 6 0 -0.806524 -2.523763 -0.929614 15 6 0 0.476514 -1.386718 0.873051 16 6 0 -3.968857 -0.899539 0.467973 17 6 0 -3.518354 -0.256804 -1.770156 18 6 0 2.650206 -0.972066 1.061019 19 6 0 -5.304776 -1.125912 0.179655 20 6 0 -4.850678 -0.470461 -2.111015 21 6 0 -3.113225 2.666949 1.370244 22 6 0 2.403006 -1.318238 2.367224 23 6 0 -5.723123 -0.901919 -1.123826 24 6 0 3.945438 -0.566071 0.496041 25 6 0 -2.654855 3.758621 -0.352614 26 6 0 5.122847 -0.581238 1.259907 27 6 0 4.015308 -0.150127 -0.842159 28 6 0 6.332347 -0.190443 0.709804 29 6 0 5.219921 0.242399 -1.403884 30 6 0 6.388326 0.225273 -0.629186 31 6 0 7.633873 0.628835 -1.201110 32 1 0 -1.530541 -2.010856 1.029097 33 1 0 -0.372756 1.027412 1.169508 34 1 0 -1.852050 0.410578 1.942024 35 1 0 -0.151251 -2.114464 -1.699836 36 1 0 -1.797563 -2.688150 -1.360245 37 1 0 -0.407131 -3.488995 -0.607515 38 1 0 -1.065083 1.231405 -1.326228 39 1 0 -2.813442 0.072264 -2.525210 40 1 0 -5.990430 -1.464576 0.947120 41 1 0 -5.210737 -0.308478 -3.120714 42 1 0 -3.527646 2.296580 2.297589 43 1 0 3.086167 -1.357587 3.203587 44 1 0 -2.668028 4.520421 -1.120100 45 1 0 5.101845 -0.905905 2.294906 46 1 0 3.106824 -0.138625 -1.433633 47 1 0 7.236278 -0.207004 1.309239 48 1 0 5.262419 0.563512 -2.439281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081768 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334422 8.720327 3.128543 4.804536 7 N 5.937194 4.752367 6.550037 2.773704 1.351343 8 N 7.162656 4.994533 6.399298 4.786185 2.189932 9 N 9.353059 12.853051 15.797772 9.552654 11.083540 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838518 3.024674 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258188 9.978303 4.400788 5.655306 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836209 6.109233 4.205343 1.342262 22 C 1.712383 6.008096 10.152977 5.143081 5.873799 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637318 11.138140 5.197244 6.608147 25 C 7.079320 5.390450 6.623939 4.017910 2.090042 26 C 4.703976 8.722165 12.439995 6.560458 7.724650 27 C 4.975927 8.071052 11.084322 4.923585 6.700735 28 C 6.078850 9.998659 13.545582 7.484103 8.744343 29 C 6.293703 9.434043 12.306357 6.093260 7.850782 30 C 6.767360 10.324081 13.490233 7.287878 8.805454 31 C 8.192128 11.714627 14.750393 8.513097 10.042322 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279250 3.895067 7.443584 2.595742 2.072995 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949542 6.938151 2.533827 5.195792 36 H 4.783437 3.898559 5.446902 3.106342 5.176052 37 H 3.817934 4.593897 7.066405 3.849430 5.940391 38 H 5.212330 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465962 6.136061 4.881242 2.131899 43 H 2.446991 6.818261 11.112132 6.188156 6.699277 44 H 8.012787 6.391739 7.120604 4.611688 3.131301 45 H 4.435236 8.691439 12.674402 7.053105 7.960830 46 H 4.906616 7.457474 10.165166 4.003546 6.059313 47 H 6.777928 10.852831 14.536726 8.520238 9.643260 48 H 7.117243 9.915335 12.429103 6.252227 8.165004 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687224 12.670875 0.000000 10 C 3.232171 2.974924 4.500668 10.387167 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580227 2.428534 3.609047 10.431962 1.547241 13 C 4.673630 3.425574 4.414788 11.831375 1.535104 14 C 3.026744 5.382883 7.028794 10.102137 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316391 4.697885 12.930303 2.577881 17 C 5.502528 3.707319 4.733084 12.227381 2.548493 18 C 1.377410 5.985782 7.750068 6.865667 4.442678 19 C 6.853700 5.239609 5.250773 14.227874 3.868017 20 C 6.837829 4.736625 5.279765 13.581415 3.844575 21 C 6.050861 2.198907 1.324127 12.266717 3.605853 22 C 2.315013 6.473067 7.942382 7.775020 4.817372 23 C 7.398135 5.389908 5.500541 14.501209 4.333159 24 C 2.454107 6.699942 8.594395 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718750 4.127126 26 C 3.744473 7.867234 9.648204 4.833092 6.837164 27 C 2.830262 6.519997 8.595213 4.834193 5.618913 28 C 4.879040 8.727454 10.574325 3.510996 7.937361 29 C 4.215602 7.530053 9.619192 3.511841 6.911014 30 C 5.072752 8.581198 10.565694 2.592061 7.974750 31 C 6.467488 9.712990 11.701932 1.163303 9.292477 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958999 2.733402 4.160834 9.456398 2.160460 34 H 4.064223 3.303346 3.920077 11.116363 2.194224 35 H 2.798590 5.290656 7.175678 9.320289 2.832340 36 H 4.064584 5.509797 6.985935 11.067868 2.767950 37 H 3.259607 6.386872 7.987788 10.143527 3.502252 38 H 3.787304 1.919166 4.053385 9.723021 1.934201 39 H 5.276737 3.551237 4.963418 11.527749 2.709451 40 H 7.584707 6.076563 5.807847 15.066011 4.730802 41 H 7.580109 5.311261 5.864853 13.992362 4.714054 42 H 6.404366 3.228132 2.152663 12.874601 4.015818 43 H 3.358992 7.333577 8.684879 7.746745 5.836996 44 H 7.093864 2.103204 2.150176 11.876341 4.960919 45 H 4.108614 8.268896 9.891116 5.633875 7.126040 46 H 2.449198 5.792118 7.950350 5.653489 4.842512 47 H 5.845615 9.669651 11.438325 3.493412 8.914270 48 H 4.844465 7.677782 9.828022 3.495098 7.240488 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451841 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586224 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941632 5.573359 7.050611 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703786 8.343266 6.612476 4.731475 27 C 5.222220 5.834038 7.068984 5.375115 4.122397 28 C 7.364121 7.833526 9.448040 7.687363 5.979005 29 C 6.584771 7.100637 8.339040 6.647904 5.508027 30 C 7.546806 8.012311 9.451807 7.708003 6.309100 31 C 8.921244 9.334582 10.751228 9.014038 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940816 6.407422 5.623992 43 H 4.948574 5.465053 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359822 6.873538 8.608875 6.922702 4.862770 46 H 4.569124 5.243204 6.226844 4.610555 3.714439 47 H 8.303687 8.731679 10.430341 8.664092 6.875783 48 H 7.047569 7.537449 8.590382 6.974413 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824828 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309823 6.823136 4.539405 4.998125 22 C 6.662065 7.301169 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806375 1.470258 9.272539 9.174832 25 C 4.909014 4.344961 7.247167 5.582477 5.079247 26 C 9.131678 9.162799 2.511226 10.497568 10.528370 27 C 8.125574 7.591352 2.482171 9.426570 8.962049 28 C 10.328412 10.158293 3.780536 11.686693 11.536702 29 C 9.446772 8.760183 3.762194 10.730756 10.120532 30 C 10.475695 9.983813 4.273635 11.798667 11.357600 31 C 11.821384 11.201801 5.702373 13.129901 12.565843 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626014 5.471877 5.749543 34 H 2.893114 4.123379 4.791470 4.169900 5.118118 35 H 4.555168 3.846197 4.095797 5.573916 4.995642 36 H 3.355000 3.006758 5.346972 4.136716 3.847507 37 H 4.532973 4.634490 4.297237 5.494608 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709089 4.802750 7.097817 4.399693 5.370542 43 H 7.580683 8.340836 2.220200 8.922207 9.592992 44 H 5.795697 4.895662 7.950365 6.365758 5.536676 45 H 9.252856 9.552690 2.745430 10.621697 10.892863 46 H 7.366163 6.634772 2.669534 8.621627 7.993173 47 H 11.257992 11.186924 4.656070 12.625307 12.564317 48 H 9.788213 8.844356 4.629661 11.017195 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076295 8.854080 0.000000 24 C 7.812898 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632909 7.936438 0.000000 26 C 8.854138 3.027681 11.109459 1.403571 9.051367 27 C 7.977883 3.776790 9.771467 1.403093 7.746550 28 C 9.890384 4.411200 12.214858 2.425722 9.873887 29 C 9.111286 4.959017 11.006276 2.426447 8.687985 30 C 10.011941 5.219547 12.173842 2.803580 9.712887 31 C 11.236810 6.624657 13.444647 4.232337 10.787652 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651832 3.870960 34 H 2.647395 4.612494 5.109530 6.054385 4.137541 35 H 6.407854 4.868181 5.731302 4.899210 6.525042 36 H 6.153342 5.780612 4.319321 6.397741 6.581119 37 H 7.009288 4.632292 5.934586 5.357815 7.592442 38 H 3.677857 5.671853 5.127317 5.626447 3.140401 39 H 4.690077 7.285653 3.373301 7.430874 4.281886 40 H 5.052409 8.513982 2.162603 9.986604 6.332230 41 H 5.781126 9.439606 2.145292 9.847985 5.544023 42 H 1.081150 6.945819 5.172678 8.202886 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472395 44 H 3.136140 8.483322 6.223776 8.498367 1.081456 45 H 9.005978 2.731113 11.351990 2.165336 9.430459 46 H 7.377125 4.041456 8.868290 2.147004 7.039466 47 H 10.741300 5.070965 13.204120 3.408789 10.785289 48 H 9.438662 5.900824 11.160648 3.409767 8.788978 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520990 8.393964 33 H 5.726916 4.968752 6.830293 6.206176 7.042084 34 H 7.078006 6.518585 8.298430 7.825353 8.634191 35 H 6.239147 4.685557 7.179503 5.872979 7.027568 36 H 7.693916 6.363918 8.753233 7.604940 8.719591 37 H 6.520964 5.546266 7.618159 6.798619 7.744320 38 H 6.947247 5.287091 7.803144 6.362817 7.553243 39 H 8.816964 7.036614 9.704627 8.113029 9.396321 40 H 11.152714 10.249101 12.390745 11.580714 12.592614 41 H 11.227074 9.504567 12.162631 10.585348 11.875641 42 H 9.175491 8.528806 10.292026 9.718049 10.544326 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611924 8.158323 10.322187 8.977847 10.035279 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359713 3.254421 0.000000 34 H 9.995482 2.607709 1.779207 0.000000 35 H 8.269375 3.059453 4.260702 4.746757 0.000000 36 H 9.998985 2.497797 4.715414 4.528805 1.776171 37 H 9.053542 2.474964 4.853547 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314896 4.529922 4.582021 3.542638 40 H 13.950587 4.493968 6.149611 4.651046 6.443970 41 H 13.021038 5.801971 6.602777 6.117936 5.556877 42 H 11.815320 4.914418 3.582832 2.547754 6.843739 43 H 6.635424 5.144819 4.667960 5.394807 5.924297 44 H 11.012728 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914007 7.086205 6.709217 46 H 4.597525 5.574536 4.499273 6.023879 3.819667 47 H 2.675549 8.954857 7.709779 9.131239 8.201738 48 H 2.676028 8.049927 6.707739 8.356728 6.084912 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420317 7.186802 4.508975 5.358830 4.694184 43 H 6.815408 5.592006 6.667457 8.346794 9.353486 44 H 7.264907 8.338174 3.664634 4.667074 7.150660 45 H 8.008643 6.741307 7.464027 9.318910 11.187814 46 H 5.527973 4.924971 4.392417 6.023750 9.496640 47 H 9.741279 8.536223 8.827644 10.760012 13.291291 48 H 7.847355 7.205691 6.459277 8.091245 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812580 4.167134 9.292793 0.000000 45 H 11.663413 9.204565 2.256695 10.073638 0.000000 46 H 8.488634 7.991773 4.794800 7.426569 4.297770 47 H 13.212227 11.095351 4.704871 11.240352 2.452714 48 H 10.531463 10.134432 6.345758 8.960433 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798462781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2446 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000003121 -0.000001936 2 9 0.000000401 -0.000002219 -0.000000457 3 9 -0.000000254 0.000001475 0.000000260 4 8 -0.000000282 0.000001484 0.000000638 5 7 0.000000322 -0.000000844 0.000002612 6 7 0.000000188 -0.000000299 -0.000001264 7 7 -0.000000355 0.000000520 0.000003928 8 7 -0.000000102 -0.000000763 0.000005268 9 7 -0.000000305 0.000002230 -0.000000611 10 6 0.000000004 0.000000151 0.000000149 11 6 0.000000076 -0.000000400 -0.000001592 12 6 0.000000169 -0.000001252 0.000001396 13 6 -0.000000037 0.000000463 0.000000168 14 6 -0.000000124 0.000001058 -0.000002749 15 6 0.000000403 -0.000000965 -0.000001816 16 6 0.000000141 -0.000000713 -0.000000067 17 6 -0.000000442 0.000001993 0.000000464 18 6 0.000000105 -0.000001196 -0.000001830 19 6 -0.000000002 -0.000000406 -0.000000159 20 6 -0.000000414 0.000002350 0.000000615 21 6 0.000000165 -0.000001906 0.000004124 22 6 0.000000621 -0.000002736 -0.000002052 23 6 -0.000000167 0.000001174 0.000000179 24 6 0.000000054 -0.000000514 -0.000001393 25 6 0.000000110 0.000000020 0.000005084 26 6 0.000000264 -0.000001374 -0.000001682 27 6 -0.000000151 0.000001091 -0.000000894 28 6 0.000000194 -0.000000647 -0.000001567 29 6 -0.000000239 0.000001783 -0.000000629 30 6 -0.000000047 0.000000939 -0.000001037 31 6 -0.000000528 0.000001550 -0.000000628 32 1 0.000000251 -0.000001314 -0.000001948 33 1 0.000000216 -0.000001447 0.000001415 34 1 0.000000382 -0.000002425 0.000001029 35 1 -0.000000294 0.000002007 -0.000002382 36 1 -0.000000217 0.000001548 -0.000002724 37 1 -0.000000025 0.000000689 -0.000003971 38 1 -0.000000311 0.000001505 0.000001809 39 1 -0.000000536 0.000002912 0.000000810 40 1 0.000000249 -0.000001337 -0.000000363 41 1 -0.000000638 0.000003550 0.000000864 42 1 0.000000361 -0.000002892 0.000003680 43 1 0.000000725 -0.000003769 -0.000002133 44 1 -0.000000397 0.000001255 0.000006098 45 1 0.000000513 -0.000002616 -0.000002033 46 1 -0.000000269 0.000001770 -0.000000698 47 1 0.000000266 -0.000001383 -0.000001656 48 1 -0.000000540 0.000003022 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000046 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 90 DE= 5.37D-11 DEPred=-1.64D-12 R=-3.26D+01 Trust test=-3.26D+01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00176 0.00243 0.00346 0.00508 Eigenvalues --- 0.00581 0.00977 0.01291 0.01443 0.01492 Eigenvalues --- 0.01802 0.01904 0.01966 0.02054 0.02065 Eigenvalues --- 0.02124 0.02133 0.02157 0.02162 0.02174 Eigenvalues --- 0.02180 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02466 Eigenvalues --- 0.02506 0.02652 0.02915 0.03878 0.04853 Eigenvalues --- 0.04891 0.04955 0.05497 0.05600 0.05686 Eigenvalues --- 0.05846 0.05917 0.06286 0.06741 0.06881 Eigenvalues --- 0.07483 0.08148 0.08657 0.09365 0.12366 Eigenvalues --- 0.14591 0.14962 0.15767 0.15976 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16009 0.16015 Eigenvalues --- 0.16042 0.16104 0.16134 0.16923 0.17320 Eigenvalues --- 0.18099 0.18775 0.20203 0.21866 0.22030 Eigenvalues --- 0.22675 0.22723 0.23402 0.23764 0.24108 Eigenvalues --- 0.24237 0.24619 0.24857 0.24973 0.25031 Eigenvalues --- 0.25111 0.25643 0.25882 0.26637 0.26861 Eigenvalues --- 0.27392 0.28468 0.29236 0.29724 0.30988 Eigenvalues --- 0.32381 0.32913 0.33672 0.34443 0.34510 Eigenvalues --- 0.34532 0.34559 0.34817 0.34981 0.35388 Eigenvalues --- 0.35391 0.35411 0.35444 0.35504 0.35560 Eigenvalues --- 0.35573 0.35638 0.35721 0.35960 0.36036 Eigenvalues --- 0.36362 0.41367 0.42006 0.42365 0.42424 Eigenvalues --- 0.42995 0.44219 0.44903 0.45516 0.46260 Eigenvalues --- 0.46623 0.47247 0.47402 0.47524 0.47714 Eigenvalues --- 0.48008 0.48780 0.49475 0.50168 0.52242 Eigenvalues --- 0.53055 0.54580 0.55879 0.56688 0.60954 Eigenvalues --- 0.64157 0.66928 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.04422807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35883 0.64117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.905294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716869 2.570082 2 9 0 -3.569145 -1.124050 1.740372 3 9 0 -7.011472 -1.113611 -1.428652 4 8 0 -0.871650 0.275442 -1.264314 5 7 0 -2.122071 2.042588 0.714930 6 7 0 1.547887 -1.021100 0.236553 7 7 0 -1.813703 2.737687 -0.402154 8 7 0 -3.474251 3.765179 0.724596 9 7 0 8.648132 0.957589 -1.666384 10 6 0 -1.559277 -0.214785 -0.140717 11 6 0 -0.888224 -1.566556 0.262683 12 6 0 -1.431732 0.804095 1.016682 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806522 -2.523759 -0.929613 15 6 0 0.476515 -1.386713 0.873052 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518352 -0.256801 -1.770157 18 6 0 2.650207 -0.972062 1.061019 19 6 0 -5.304775 -1.125917 0.179649 20 6 0 -4.850675 -0.470460 -2.111018 21 6 0 -3.113234 2.666946 1.370247 22 6 0 2.403007 -1.318229 2.367226 23 6 0 -5.723121 -0.901922 -1.123832 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654862 3.758622 -0.352608 26 6 0 5.122848 -0.581236 1.259906 27 6 0 4.015310 -0.150132 -0.842162 28 6 0 6.332349 -0.190444 0.709802 29 6 0 5.219924 0.242390 -1.403888 30 6 0 6.388329 0.225265 -0.629190 31 6 0 7.633877 0.628823 -1.201116 32 1 0 -1.530539 -2.010854 1.029099 33 1 0 -0.372761 1.027415 1.169515 34 1 0 -1.852056 0.410577 1.942027 35 1 0 -0.151250 -2.114459 -1.699835 36 1 0 -1.797561 -2.688148 -1.360244 37 1 0 -0.407127 -3.488990 -0.607515 38 1 0 -1.065083 1.231411 -1.326222 39 1 0 -2.813439 0.072269 -2.525209 40 1 0 -5.990430 -1.464583 0.947112 41 1 0 -5.210732 -0.308475 -3.120718 42 1 0 -3.527657 2.296575 2.297590 43 1 0 3.086168 -1.357576 3.203588 44 1 0 -2.668033 4.520423 -1.120092 45 1 0 5.101846 -0.905897 2.294907 46 1 0 3.106827 -0.138632 -1.433636 47 1 0 7.236280 -0.207004 1.309237 48 1 0 5.262423 0.563498 -2.439287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081764 3.629484 6.201836 2.933217 0.000000 6 N 2.562414 5.334425 8.720326 3.128543 4.804542 7 N 5.937188 4.752369 6.550038 2.773704 1.351343 8 N 7.162652 4.994534 6.399297 4.786184 2.189932 9 N 9.353059 12.853056 15.797771 9.552656 11.083553 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089021 6.382708 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978303 4.400786 5.655310 19 C 6.536405 2.334154 2.345122 4.868412 4.522782 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836209 6.109231 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143078 5.873799 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138139 5.197244 6.608154 25 C 7.079315 5.390451 6.623939 4.017909 2.090041 26 C 4.703975 8.722169 12.439995 6.560456 7.724655 27 C 4.975927 8.071057 11.084322 4.923587 6.700747 28 C 6.078850 9.998664 13.545581 7.484102 8.744351 29 C 6.293703 9.434048 12.306356 6.093262 7.850796 30 C 6.767360 10.324086 13.490233 7.287879 8.805465 31 C 8.192128 11.714632 14.750392 8.513099 10.042334 32 H 2.768077 2.334147 6.073402 3.304698 4.108406 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348559 3.355605 2.059645 35 H 4.382083 4.949539 6.938147 2.533827 5.195793 36 H 4.783438 3.898554 5.446899 3.106345 5.176051 37 H 3.817937 4.593895 7.066404 3.849431 5.940391 38 H 5.212325 4.606791 6.392899 0.977305 2.437525 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226697 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465962 6.136058 4.881241 2.131900 43 H 2.446991 6.818264 11.112133 6.188152 6.699275 44 H 8.012781 6.391740 7.120604 4.611687 3.131301 45 H 4.435236 8.691442 12.674403 7.053103 7.960833 46 H 4.906616 7.457478 10.165165 4.003549 6.059326 47 H 6.777927 10.852836 14.536726 8.520237 9.643267 48 H 7.117243 9.915340 12.429102 6.252231 8.165019 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687236 12.670892 0.000000 10 C 3.232173 2.974924 4.500667 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431973 1.547241 13 C 4.673631 3.425575 4.414787 11.831377 1.535104 14 C 3.026742 5.382884 7.028793 10.102133 2.553499 15 C 1.298708 4.886913 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697884 12.930306 2.577881 17 C 5.502528 3.707319 4.733082 12.227381 2.548493 18 C 1.377410 5.985784 7.750072 6.865667 4.442678 19 C 6.853701 5.239610 5.250772 14.227876 3.868017 20 C 6.837828 4.736626 5.279763 13.581414 3.844575 21 C 6.050867 2.198907 1.324127 12.266734 3.605852 22 C 2.315013 6.473065 7.942382 7.775020 4.817371 23 C 7.398135 5.389909 5.500539 14.501208 4.333159 24 C 2.454107 6.699947 8.594404 5.395639 5.552546 25 C 6.391865 1.323749 1.353444 11.718765 4.127126 26 C 3.744473 7.867238 9.648212 4.833092 6.837165 27 C 2.830262 6.520008 8.595227 4.834193 5.618917 28 C 4.879040 8.727460 10.574336 3.510995 7.937363 29 C 4.215602 7.530065 9.619208 3.511840 6.911018 30 C 5.072751 8.581208 10.565709 2.592061 7.974753 31 C 6.467488 9.713002 11.701948 1.163303 9.292480 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959006 2.733402 4.160835 9.456411 2.160460 34 H 4.064229 3.303346 3.920077 11.116375 2.194224 35 H 2.798589 5.290656 7.175677 9.320285 2.832340 36 H 4.064583 5.509798 6.985934 11.067864 2.767950 37 H 3.259604 6.386872 7.987787 10.143519 3.502252 38 H 3.787305 1.919166 4.053384 9.723026 1.934201 39 H 5.276736 3.551237 4.963415 11.527748 2.709451 40 H 7.584708 6.076565 5.807847 15.066014 4.730802 41 H 7.580107 5.311261 5.864850 13.992359 4.714054 42 H 6.404373 3.228132 2.152663 12.874619 4.015818 43 H 3.358992 7.333573 8.684879 7.746745 5.836995 44 H 7.093867 2.103204 2.150176 11.876355 4.960919 45 H 4.108614 8.268896 9.891120 5.633875 7.126040 46 H 2.449198 5.792131 7.950364 5.653488 4.842516 47 H 5.845615 9.669656 11.438335 3.493412 8.914272 48 H 4.844465 7.677797 9.828041 3.495098 7.240493 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451845 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437431 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531313 24 C 4.941632 5.573365 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172381 6.703791 8.343267 6.612474 4.731475 27 C 5.222220 5.834048 7.068986 5.375111 4.122397 28 C 7.364120 7.833533 9.448041 7.687361 5.979005 29 C 6.584771 7.100648 8.339042 6.647899 5.508026 30 C 7.546806 8.012321 9.451809 7.708000 6.309100 31 C 8.921244 9.334592 10.751230 9.014034 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129729 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784898 3.750720 39 H 3.763581 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712856 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407420 5.623995 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982483 45 H 6.359822 6.873541 8.608876 6.922702 4.862770 46 H 4.569124 5.243216 6.226847 4.610550 3.714439 47 H 8.303687 8.731686 10.430342 8.664090 6.875782 48 H 7.047569 7.537461 8.590384 6.974407 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309820 6.823141 4.539404 4.998122 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806374 1.470258 9.272541 9.174831 25 C 4.909014 4.344960 7.247170 5.582478 5.079246 26 C 9.131680 9.162798 2.511226 10.497569 10.528369 27 C 8.125576 7.591352 2.482171 9.426572 8.962048 28 C 10.328415 10.158292 3.780536 11.686695 11.536701 29 C 9.446775 8.760183 3.762194 10.730757 10.120531 30 C 10.475698 9.983812 4.273635 11.798669 11.357599 31 C 11.821387 11.201800 5.702372 13.129902 12.565841 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749543 34 H 2.893114 4.123378 4.791476 4.169900 5.118117 35 H 4.555165 3.846195 4.095796 5.573913 4.995638 36 H 3.354996 3.006758 5.346972 4.136712 3.847506 37 H 4.532971 4.634490 4.297234 5.494606 5.578276 38 H 4.023927 2.903512 4.935341 5.079334 4.224095 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709088 4.802747 7.097824 4.399690 5.370539 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795698 4.895661 7.950366 6.365759 5.536676 45 H 9.252858 9.552689 2.745430 10.621699 10.892862 46 H 7.366166 6.634772 2.669534 8.621628 7.993172 47 H 11.257994 11.186923 4.656070 12.625309 12.564315 48 H 9.788216 8.844356 4.629661 11.017197 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076293 8.854081 0.000000 24 C 7.812907 2.538933 9.809069 0.000000 25 C 2.090476 7.665112 5.632909 7.936444 0.000000 26 C 8.854146 3.027681 11.109459 1.403571 9.051372 27 C 7.977896 3.776790 9.771467 1.403093 7.746562 28 C 9.890395 4.411199 12.214858 2.425722 9.873895 29 C 9.111302 4.959017 11.006276 2.426446 8.687999 30 C 10.011955 5.219547 12.173842 2.803580 9.712898 31 C 11.236825 6.624656 13.444647 4.232337 10.787666 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199773 3.826414 6.132547 4.651841 3.870960 34 H 2.647395 4.612497 5.109529 6.054393 4.137541 35 H 6.407853 4.868182 5.731298 4.899208 6.525042 36 H 6.153340 5.780613 4.319318 6.397739 6.581119 37 H 7.009287 4.632293 5.934585 5.357810 7.592441 38 H 3.677856 5.671849 5.127317 5.626448 3.140400 39 H 4.690074 7.285651 3.373301 7.430872 4.281884 40 H 5.052408 8.513984 2.162603 9.986606 6.332232 41 H 5.781124 9.439605 2.145291 9.847983 5.544022 42 H 1.081150 6.945822 5.172675 8.202896 3.150063 43 H 7.615150 1.080629 9.825363 2.948838 8.472392 44 H 3.136140 8.483319 6.223777 8.498372 1.081456 45 H 9.005983 2.731113 11.351990 2.165336 9.430460 46 H 7.377140 4.041456 8.868290 2.147003 7.039479 47 H 10.741310 5.070965 13.204120 3.408789 10.785295 48 H 9.438680 5.900824 11.160647 3.409767 8.788996 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809159 6.141690 8.077181 7.520990 8.393963 33 H 5.726923 4.968765 6.830301 6.206190 7.042096 34 H 7.078013 6.518596 8.298439 7.825365 8.634201 35 H 6.239146 4.685553 7.179501 5.872974 7.027565 36 H 7.693915 6.363915 8.753231 7.604936 8.719587 37 H 6.520960 5.546259 7.618154 6.798611 7.744313 38 H 6.947247 5.287095 7.803145 6.362822 7.553246 39 H 8.816962 7.036613 9.704625 8.113027 9.396319 40 H 11.152717 10.249103 12.390748 11.580716 12.592616 41 H 11.227072 9.504564 12.162628 10.585345 11.875638 42 H 9.175501 8.528820 10.292039 9.718065 10.544342 43 H 2.920388 4.323114 4.256625 5.323687 5.300928 44 H 9.611928 8.158334 10.322193 8.977861 10.035291 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359725 3.254419 0.000000 34 H 9.995494 2.607708 1.779207 0.000000 35 H 8.269372 3.059453 4.260705 4.746758 0.000000 36 H 9.998982 2.497796 4.715415 4.528803 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720703 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314897 4.529922 4.582020 3.542636 40 H 13.950590 4.493969 6.149612 4.651046 6.443966 41 H 13.021035 5.801973 6.602777 6.117935 5.556874 42 H 11.815336 4.914417 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667957 5.394808 5.924298 44 H 11.012741 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914010 7.086210 6.709217 46 H 4.597524 5.574536 4.499288 6.023890 3.819662 47 H 2.675549 8.954857 7.709787 9.131247 8.201737 48 H 2.676028 8.049927 6.707754 8.356740 6.084907 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163709 4.706427 2.416180 0.000000 40 H 4.939752 6.139084 6.057679 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420314 7.186801 4.508975 5.358827 4.694183 43 H 6.815409 5.592008 6.667452 8.346792 9.353490 44 H 7.264908 8.338174 3.664634 4.667073 7.150661 45 H 8.008643 6.741306 7.464025 9.318908 11.187817 46 H 5.527969 4.924962 4.392424 6.023749 9.496641 47 H 9.741277 8.536219 8.827644 10.760010 13.291293 48 H 7.847350 7.205682 6.459285 8.091244 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485037 7.610278 0.000000 44 H 5.812579 4.167134 9.292789 0.000000 45 H 11.663411 9.204572 2.256694 10.073638 0.000000 46 H 8.488632 7.991787 4.794799 7.426582 4.297770 47 H 13.212225 11.095363 4.704870 11.240357 2.452714 48 H 10.531460 10.134450 6.345758 8.960450 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797103133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000645 -0.000003050 -0.000002199 2 9 0.000000392 -0.000002200 -0.000000514 3 9 -0.000000280 0.000001479 0.000000253 4 8 -0.000000276 0.000001446 0.000000609 5 7 0.000000018 -0.000000987 0.000003145 6 7 0.000000002 -0.000000260 -0.000001507 7 7 -0.000000087 0.000000331 0.000003729 8 7 0.000000102 -0.000001085 0.000005373 9 7 -0.000000414 0.000002206 -0.000000556 10 6 -0.000000034 0.000000076 0.000000193 11 6 0.000000122 -0.000000362 -0.000001561 12 6 0.000000195 -0.000001292 0.000001364 13 6 -0.000000113 0.000000451 0.000000205 14 6 -0.000000122 0.000001060 -0.000002737 15 6 0.000000111 -0.000001092 -0.000001594 16 6 0.000000129 -0.000000695 -0.000000142 17 6 -0.000000324 0.000001984 0.000000582 18 6 0.000000338 -0.000001230 -0.000001496 19 6 0.000000112 -0.000000387 -0.000000100 20 6 -0.000000437 0.000002360 0.000000545 21 6 0.000000238 -0.000001690 0.000003863 22 6 0.000000524 -0.000002802 -0.000001920 23 6 -0.000000227 0.000001142 0.000000267 24 6 0.000000160 -0.000000498 -0.000001394 25 6 -0.000000316 0.000000458 0.000005189 26 6 0.000000308 -0.000001386 -0.000001652 27 6 -0.000000181 0.000001102 -0.000000947 28 6 0.000000131 -0.000000714 -0.000001391 29 6 -0.000000337 0.000001809 -0.000000743 30 6 -0.000000169 0.000000902 -0.000000950 31 6 -0.000000134 0.000001671 -0.000000817 32 1 0.000000293 -0.000001288 -0.000001988 33 1 0.000000225 -0.000001427 0.000001413 34 1 0.000000410 -0.000002380 0.000000958 35 1 -0.000000296 0.000001998 -0.000002391 36 1 -0.000000201 0.000001548 -0.000002724 37 1 -0.000000027 0.000000689 -0.000003977 38 1 -0.000000317 0.000001535 0.000001798 39 1 -0.000000526 0.000002911 0.000000776 40 1 0.000000243 -0.000001326 -0.000000386 41 1 -0.000000655 0.000003553 0.000000821 42 1 0.000000456 -0.000002851 0.000003537 43 1 0.000000712 -0.000003762 -0.000002187 44 1 -0.000000356 0.000001230 0.000006060 45 1 0.000000512 -0.000002618 -0.000002067 46 1 -0.000000312 0.000001777 -0.000000727 47 1 0.000000293 -0.000001379 -0.000001669 48 1 -0.000000526 0.000003047 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001649 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 0.000000024 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 91 DE= 1.36D-12 DEPred=-2.91D-12 R=-4.70D-01 Trust test=-4.70D-01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00218 0.00257 0.00342 0.00513 Eigenvalues --- 0.00578 0.00976 0.01293 0.01444 0.01490 Eigenvalues --- 0.01802 0.01891 0.01969 0.02054 0.02066 Eigenvalues --- 0.02124 0.02133 0.02157 0.02162 0.02174 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02465 Eigenvalues --- 0.02506 0.02644 0.02910 0.03877 0.04840 Eigenvalues --- 0.04866 0.04936 0.05496 0.05594 0.05685 Eigenvalues --- 0.05837 0.05910 0.06288 0.06736 0.06874 Eigenvalues --- 0.07487 0.08123 0.08639 0.09355 0.12354 Eigenvalues --- 0.14321 0.14865 0.15754 0.15976 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16019 Eigenvalues --- 0.16041 0.16103 0.16133 0.16922 0.17262 Eigenvalues --- 0.18092 0.18719 0.20152 0.21706 0.22019 Eigenvalues --- 0.22590 0.22720 0.23389 0.23735 0.24130 Eigenvalues --- 0.24175 0.24609 0.24845 0.24977 0.25026 Eigenvalues --- 0.25109 0.25646 0.25880 0.26571 0.26848 Eigenvalues --- 0.27368 0.28456 0.29259 0.29716 0.30842 Eigenvalues --- 0.32239 0.32833 0.33686 0.34442 0.34509 Eigenvalues --- 0.34533 0.34560 0.34821 0.35014 0.35388 Eigenvalues --- 0.35396 0.35420 0.35434 0.35493 0.35557 Eigenvalues --- 0.35570 0.35630 0.35734 0.36001 0.36025 Eigenvalues --- 0.36373 0.41312 0.41950 0.42188 0.42386 Eigenvalues --- 0.42985 0.44038 0.44972 0.45502 0.46291 Eigenvalues --- 0.46623 0.47112 0.47356 0.47536 0.47762 Eigenvalues --- 0.47999 0.48775 0.49236 0.50228 0.52187 Eigenvalues --- 0.53071 0.54535 0.55870 0.56693 0.61002 Eigenvalues --- 0.64182 0.66937 1.26246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.44434321D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.83970829D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 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1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.253730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716887 2.570078 2 9 0 -3.569141 -1.124040 1.740378 3 9 0 -7.011478 -1.113604 -1.428636 4 8 0 -0.871651 0.275430 -1.264323 5 7 0 -2.122060 2.042588 0.714918 6 7 0 1.547885 -1.021103 0.236553 7 7 0 -1.813694 2.737681 -0.402170 8 7 0 -3.474232 3.765185 0.724585 9 7 0 8.648124 0.957619 -1.666370 10 6 0 -1.559276 -0.214791 -0.140722 11 6 0 -0.888226 -1.566562 0.262682 12 6 0 -1.431724 0.804093 1.016673 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806526 -2.523768 -0.929612 15 6 0 0.476513 -1.386721 0.873051 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518356 -0.256808 -1.770155 18 6 0 2.650205 -0.972070 1.061019 19 6 0 -5.304777 -1.125908 0.179660 20 6 0 -4.850681 -0.470465 -2.111012 21 6 0 -3.113217 2.666953 1.370238 22 6 0 2.403006 -1.318245 2.367224 23 6 0 -5.723125 -0.901918 -1.123820 24 6 0 3.945437 -0.566071 0.496042 25 6 0 -2.654849 3.758619 -0.352624 26 6 0 5.122847 -0.581252 1.259904 27 6 0 4.015303 -0.150110 -0.842152 28 6 0 6.332347 -0.190453 0.709803 29 6 0 5.219916 0.242420 -1.403876 30 6 0 6.388323 0.225280 -0.629182 31 6 0 7.633870 0.628846 -1.201105 32 1 0 -1.530543 -2.010857 1.029098 33 1 0 -0.372751 1.027411 1.169501 34 1 0 -1.852045 0.410581 1.942021 35 1 0 -0.151252 -2.114472 -1.699834 36 1 0 -1.797566 -2.688154 -1.360243 37 1 0 -0.407135 -3.489000 -0.607511 38 1 0 -1.065082 1.231399 -1.326234 39 1 0 -2.813444 0.072256 -2.525211 40 1 0 -5.990430 -1.464568 0.947127 41 1 0 -5.210740 -0.308483 -3.120711 42 1 0 -3.527636 2.296588 2.297585 43 1 0 3.086167 -1.357594 3.203586 44 1 0 -2.668021 4.520418 -1.120112 45 1 0 5.101848 -0.905933 2.294899 46 1 0 3.106818 -0.138598 -1.433624 47 1 0 7.236280 -0.207025 1.309235 48 1 0 5.262412 0.563546 -2.439269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081773 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804532 7 N 5.937199 4.752367 6.550036 2.773704 1.351343 8 N 7.162661 4.994533 6.399300 4.786185 2.189932 9 N 9.353058 12.853047 15.797772 9.552651 11.083526 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678131 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258186 9.978303 4.400789 5.655303 19 C 6.536402 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143084 5.873800 23 C 7.497423 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637315 11.138140 5.197244 6.608141 25 C 7.079325 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722164 12.439996 6.560461 7.724651 27 C 4.975926 8.071047 11.084322 4.923580 6.700718 28 C 6.078850 9.998657 13.545582 7.484104 8.744341 29 C 6.293703 9.434038 12.306356 6.093255 7.850764 30 C 6.767359 10.324077 13.490233 7.287876 8.805443 31 C 8.192128 11.714623 14.750394 8.513095 10.042309 32 H 2.768076 2.334148 6.073399 3.304698 4.108408 33 H 3.279256 3.895067 7.443584 2.595742 2.072996 34 H 3.419297 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938154 2.533826 5.195792 36 H 4.783435 3.898562 5.446905 3.106340 5.176052 37 H 3.817930 4.593899 7.066407 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872054 3.465962 6.136064 4.881242 2.131899 43 H 2.446991 6.818259 11.112131 6.188159 6.699279 44 H 8.012792 6.391738 7.120604 4.611688 3.131301 45 H 4.435236 8.691439 12.674403 7.053111 7.960839 46 H 4.906616 7.457467 10.165165 4.003536 6.059288 47 H 6.777927 10.852830 14.536727 8.520241 9.643261 48 H 7.117243 9.915328 12.429102 6.252219 8.164979 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687210 12.670857 0.000000 10 C 3.232170 2.974924 4.500668 10.387163 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580223 2.428534 3.609047 10.431952 1.547242 13 C 4.673629 3.425574 4.414789 11.831373 1.535104 14 C 3.026746 5.382883 7.028795 10.102142 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930300 2.577881 17 C 5.502528 3.707320 4.733086 12.227381 2.548493 18 C 1.377410 5.985780 7.750064 6.865667 4.442677 19 C 6.853699 5.239609 5.250773 14.227872 3.868017 20 C 6.837829 4.736626 5.279767 13.581416 3.844575 21 C 6.050856 2.198907 1.324127 12.266701 3.605853 22 C 2.315013 6.473070 7.942383 7.775020 4.817373 23 C 7.398135 5.389908 5.500542 14.501208 4.333159 24 C 2.454108 6.699937 8.594388 5.395640 5.552542 25 C 6.391858 1.323749 1.353444 11.718734 4.127126 26 C 3.744473 7.867237 9.648205 4.833092 6.837165 27 C 2.830263 6.519980 8.595193 4.834193 5.618908 28 C 4.879040 8.727454 10.574322 3.510996 7.937361 29 C 4.215603 7.530034 9.619170 3.511841 6.911008 30 C 5.072752 8.581187 10.565680 2.592061 7.974746 31 C 6.467488 9.712978 11.701916 1.163303 9.292473 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958993 2.733403 4.160834 9.456386 2.160460 34 H 4.064218 3.303346 3.920077 11.116353 2.194224 35 H 2.798592 5.290655 7.175679 9.320294 2.832340 36 H 4.064586 5.509796 6.985936 11.067873 2.767949 37 H 3.259610 6.386871 7.987788 10.143535 3.502252 38 H 3.787303 1.919166 4.053385 9.723015 1.934201 39 H 5.276738 3.551238 4.963420 11.527750 2.709451 40 H 7.584706 6.076563 5.807847 15.066009 4.730802 41 H 7.580109 5.311262 5.864855 13.992363 4.714054 42 H 6.404361 3.228132 2.152663 12.874584 4.015819 43 H 3.358992 7.333580 8.684881 7.746744 5.836997 44 H 7.093860 2.103204 2.150176 11.876324 4.960919 45 H 4.108614 8.268907 9.891126 5.633876 7.126043 46 H 2.449199 5.792091 7.950321 5.653489 4.842503 47 H 5.845615 9.669655 11.438327 3.493412 8.914271 48 H 4.844466 7.677755 9.827991 3.495098 7.240480 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573353 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172381 6.703786 8.343267 6.612474 4.731475 27 C 5.222221 5.834024 7.068981 5.375122 4.122398 28 C 7.364121 7.833524 9.448040 7.687363 5.979005 29 C 6.584772 7.100623 8.339037 6.647911 5.508027 30 C 7.546806 8.012303 9.451806 7.708007 6.309100 31 C 8.921244 9.334572 10.751226 9.014042 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359821 6.873544 8.608878 6.922697 4.862770 46 H 4.569126 5.243184 6.226839 4.610566 3.714439 47 H 8.303686 8.731680 10.430342 8.664090 6.875782 48 H 7.047570 7.537430 8.590377 6.974423 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823132 4.539406 4.998126 22 C 6.662064 7.301170 1.373723 8.014508 8.566756 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174833 25 C 4.909014 4.344962 7.247165 5.582477 5.079248 26 C 9.131678 9.162801 2.511226 10.497567 10.528372 27 C 8.125570 7.591350 2.482171 9.426567 8.962048 28 C 10.328412 10.158295 3.780536 11.686692 11.536703 29 C 9.446768 8.760181 3.762194 10.730753 10.120531 30 C 10.475693 9.983812 4.273635 11.798666 11.357600 31 C 11.821381 11.201801 5.702373 13.129899 12.565843 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492842 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095797 5.573919 4.995644 36 H 3.355003 3.006758 5.346973 4.136719 3.847508 37 H 4.532975 4.634490 4.297238 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709090 4.802752 7.097812 4.399694 5.370544 43 H 7.580682 8.340837 2.220200 8.922205 9.592993 44 H 5.795696 4.895663 7.950363 6.365758 5.536677 45 H 9.252857 9.552693 2.745430 10.621697 10.892865 46 H 7.366158 6.634769 2.669534 8.621623 7.993171 47 H 11.257992 11.186926 4.656070 12.625307 12.564319 48 H 9.788207 8.844353 4.629661 11.017192 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076296 8.854080 0.000000 24 C 7.812890 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632909 7.936432 0.000000 26 C 8.854138 3.027681 11.109460 1.403571 9.051370 27 C 7.977864 3.776789 9.771466 1.403093 7.746530 28 C 9.890380 4.411200 12.214859 2.425722 9.873886 29 C 9.111266 4.959017 11.006275 2.426447 8.687963 30 C 10.011928 5.219547 12.173841 2.803580 9.712874 31 C 11.236795 6.624656 13.444647 4.232337 10.787638 32 H 4.950064 4.212256 4.841751 5.688401 6.038218 33 H 3.199773 3.826417 6.132547 4.651825 3.870960 34 H 2.647395 4.612494 5.109530 6.054379 4.137541 35 H 6.407855 4.868180 5.731305 4.899211 6.525042 36 H 6.153344 5.780611 4.319324 6.397742 6.581119 37 H 7.009288 4.632291 5.934587 5.357818 7.592442 38 H 3.677857 5.671856 5.127317 5.626446 3.140401 39 H 4.690079 7.285655 3.373301 7.430875 4.281888 40 H 5.052410 8.513980 2.162603 9.986602 6.332230 41 H 5.781129 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945818 5.172680 8.202877 3.150063 43 H 7.615150 1.080629 9.825361 2.948838 8.472398 44 H 3.136140 8.483325 6.223776 8.498362 1.081456 45 H 9.005987 2.731113 11.351991 2.165336 9.430470 46 H 7.377099 4.041455 8.868288 2.147004 7.039437 47 H 10.741301 5.070965 13.204121 3.408789 10.785292 48 H 9.438634 5.900823 11.160646 3.409767 8.788948 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141691 8.077182 7.520991 8.393964 33 H 5.726917 4.968735 6.830290 6.206158 7.042073 34 H 7.078004 6.518572 8.298427 7.825339 8.634182 35 H 6.239146 4.685565 7.179503 5.872986 7.027572 36 H 7.693915 6.363924 8.753233 7.604947 8.719594 37 H 6.520962 5.546278 7.618159 6.798631 7.744326 38 H 6.947251 5.287080 7.803145 6.362806 7.553238 39 H 8.816966 7.036613 9.704629 8.113027 9.396321 40 H 11.152713 10.249099 12.390744 11.580711 12.592611 41 H 11.227076 9.504567 12.162633 10.585348 11.875642 42 H 9.175490 8.528788 10.292021 9.718029 10.544313 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611927 8.158304 10.322186 8.977825 10.035267 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359701 3.254422 0.000000 34 H 9.995472 2.607710 1.779207 0.000000 35 H 8.269380 3.059453 4.260701 4.746757 0.000000 36 H 9.998989 2.497797 4.715414 4.528806 1.776171 37 H 9.053550 2.474964 4.853547 4.877972 1.774253 38 H 8.720693 4.034410 2.598004 3.460425 3.488483 39 H 10.545587 4.314894 4.529923 4.582021 3.542639 40 H 13.950585 4.493968 6.149611 4.651046 6.443973 41 H 13.021040 5.801969 6.602777 6.117936 5.556879 42 H 11.815304 4.914419 3.582832 2.547754 6.843740 43 H 6.635424 5.144819 4.667962 5.394806 5.924296 44 H 11.012713 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841909 5.914015 7.086209 6.709211 46 H 4.597525 5.574537 4.499248 6.023861 3.819681 47 H 2.675549 8.954857 7.709780 9.131238 8.201736 48 H 2.676028 8.049929 6.707716 8.356710 6.084924 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939761 6.139089 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358832 4.694186 43 H 6.815408 5.592004 6.667460 8.346796 9.353485 44 H 7.264907 8.338173 3.664634 4.667076 7.150659 45 H 8.008638 6.741299 7.464035 9.318914 11.187814 46 H 5.527983 4.924989 4.392400 6.023746 9.496636 47 H 9.741277 8.536221 8.827648 10.760015 13.291290 48 H 7.847365 7.205708 6.459261 8.091242 11.925073 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610275 0.000000 44 H 5.812581 4.167134 9.292797 0.000000 45 H 11.663415 9.204572 2.256696 10.073651 0.000000 46 H 8.488633 7.991748 4.794799 7.426539 4.297770 47 H 13.212230 11.095350 4.704871 11.240357 2.452714 48 H 10.531463 10.134405 6.345757 8.960401 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799730239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2768 1514. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000003030 -0.000002140 2 9 0.000000382 -0.000002207 -0.000000535 3 9 -0.000000282 0.000001474 0.000000242 4 8 -0.000000234 0.000001473 0.000000622 5 7 0.000000111 -0.000000959 0.000003011 6 7 -0.000000014 -0.000000272 -0.000001485 7 7 -0.000000121 0.000000367 0.000003744 8 7 0.000000110 -0.000001034 0.000005262 9 7 -0.000000396 0.000002207 -0.000000570 10 6 -0.000000026 0.000000114 0.000000167 11 6 0.000000179 -0.000000393 -0.000001547 12 6 0.000000214 -0.000001264 0.000001339 13 6 -0.000000110 0.000000441 0.000000226 14 6 -0.000000134 0.000001055 -0.000002737 15 6 0.000000194 -0.000001064 -0.000001620 16 6 0.000000169 -0.000000707 -0.000000049 17 6 -0.000000382 0.000001998 0.000000506 18 6 0.000000375 -0.000001214 -0.000001492 19 6 0.000000058 -0.000000395 -0.000000141 20 6 -0.000000434 0.000002359 0.000000556 21 6 0.000000186 -0.000001709 0.000003895 22 6 0.000000473 -0.000002794 -0.000001994 23 6 -0.000000185 0.000001149 0.000000251 24 6 0.000000116 -0.000000503 -0.000001415 25 6 -0.000000280 0.000000391 0.000005258 26 6 0.000000312 -0.000001361 -0.000001683 27 6 -0.000000159 0.000001102 -0.000000946 28 6 0.000000117 -0.000000689 -0.000001466 29 6 -0.000000280 0.000001788 -0.000000687 30 6 -0.000000139 0.000000900 -0.000000974 31 6 -0.000000260 0.000001633 -0.000000755 32 1 0.000000283 -0.000001299 -0.000001974 33 1 0.000000223 -0.000001440 0.000001411 34 1 0.000000384 -0.000002407 0.000001009 35 1 -0.000000293 0.000002003 -0.000002395 36 1 -0.000000213 0.000001547 -0.000002729 37 1 -0.000000028 0.000000692 -0.000003983 38 1 -0.000000326 0.000001529 0.000001797 39 1 -0.000000529 0.000002923 0.000000790 40 1 0.000000252 -0.000001337 -0.000000371 41 1 -0.000000647 0.000003554 0.000000849 42 1 0.000000401 -0.000002884 0.000003619 43 1 0.000000725 -0.000003763 -0.000002181 44 1 -0.000000353 0.000001221 0.000006079 45 1 0.000000506 -0.000002604 -0.000002039 46 1 -0.000000304 0.000001760 -0.000000726 47 1 0.000000281 -0.000001366 -0.000001665 48 1 -0.000000528 0.000003017 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 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 0.000000123 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 92 DE= 3.46D-11 DEPred=-1.25D-12 R=-2.76D+01 Trust test=-2.76D+01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00169 0.00246 0.00346 0.00511 Eigenvalues --- 0.00577 0.00976 0.01288 0.01442 0.01491 Eigenvalues --- 0.01802 0.01901 0.01968 0.02054 0.02066 Eigenvalues --- 0.02124 0.02134 0.02157 0.02161 0.02174 Eigenvalues --- 0.02180 0.02191 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02466 Eigenvalues --- 0.02506 0.02647 0.02912 0.03873 0.04848 Eigenvalues --- 0.04898 0.04958 0.05497 0.05600 0.05686 Eigenvalues --- 0.05852 0.05918 0.06289 0.06740 0.06878 Eigenvalues --- 0.07490 0.08128 0.08654 0.09363 0.12360 Eigenvalues --- 0.14565 0.14940 0.15756 0.15979 0.16001 Eigenvalues --- 0.16001 0.16004 0.16007 0.16008 0.16025 Eigenvalues --- 0.16040 0.16103 0.16134 0.16900 0.17266 Eigenvalues --- 0.18108 0.18748 0.20216 0.21844 0.22026 Eigenvalues --- 0.22662 0.22721 0.23391 0.23753 0.24145 Eigenvalues --- 0.24206 0.24635 0.24813 0.24978 0.25017 Eigenvalues --- 0.25110 0.25656 0.25877 0.26649 0.26862 Eigenvalues --- 0.27383 0.28508 0.29218 0.29714 0.30971 Eigenvalues --- 0.32295 0.32877 0.33645 0.34443 0.34514 Eigenvalues --- 0.34531 0.34562 0.34817 0.35012 0.35392 Eigenvalues --- 0.35398 0.35430 0.35440 0.35497 0.35559 Eigenvalues --- 0.35573 0.35631 0.35750 0.35998 0.36036 Eigenvalues --- 0.36363 0.41280 0.41942 0.42353 0.42387 Eigenvalues --- 0.42984 0.44191 0.44948 0.45510 0.46304 Eigenvalues --- 0.46617 0.47105 0.47385 0.47540 0.47773 Eigenvalues --- 0.47987 0.48778 0.49293 0.50336 0.52106 Eigenvalues --- 0.53073 0.54563 0.55879 0.56713 0.61037 Eigenvalues --- 0.64155 0.66929 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.28247119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09247 0.90753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 0.00000 -0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 0.00000 0.00000 -0.00000 0.00000 1.92304 A58 2.10607 0.00000 -0.00000 0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 -0.00000 -0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 -0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 -0.00000 0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 -0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 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-0.72242 D7 1.40045 -0.00000 0.00000 -0.00000 -0.00000 1.40045 D8 3.11309 0.00000 -0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D10 -0.98309 -0.00000 -0.00000 0.00000 0.00000 -0.98309 D11 1.10346 -0.00000 -0.00000 0.00000 0.00000 1.10346 D12 -3.12112 -0.00000 -0.00000 0.00000 0.00000 -3.12112 D13 2.12440 -0.00000 -0.00000 0.00000 0.00000 2.12440 D14 -2.07224 -0.00000 -0.00000 0.00000 0.00000 -2.07224 D15 -0.01364 -0.00000 -0.00000 0.00000 0.00000 -0.01364 D16 -0.00409 -0.00000 -0.00000 0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 -0.00000 0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 -0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 -0.00000 -0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 -0.00000 -0.00000 0.00000 0.00000 0.00416 D23 -3.13474 -0.00000 -0.00000 0.00000 -0.00000 -3.13474 D24 0.00574 -0.00000 -0.00000 0.00000 -0.00000 0.00574 D25 -3.14056 -0.00000 -0.00000 0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 -0.00000 -0.00000 0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 -0.00000 0.00000 -0.00000 1.24954 D32 -2.98549 -0.00000 -0.00000 0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 -0.00000 0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 -0.00000 0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 -0.00000 0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00000 0.00000 -0.00000 1.17589 D37 -2.93748 0.00000 -0.00000 0.00000 -0.00000 -2.93748 D38 -0.88932 -0.00000 -0.00000 0.00000 -0.00000 -0.88932 D39 1.15858 0.00000 -0.00000 0.00000 0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 -0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 -0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 -0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 -0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 -0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 -0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 -0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 -0.00000 0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 -0.00000 0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 -0.00000 0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 -0.00000 0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 -0.00000 0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 -0.00000 0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 -0.00000 0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 -0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 -0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 0.00000 -0.00000 0.00000 0.00000 -1.07174 D58 3.10850 0.00000 -0.00000 0.00000 0.00000 3.10850 D59 1.02009 0.00000 -0.00000 0.00000 0.00000 1.02009 D60 -3.11786 -0.00000 -0.00000 0.00000 0.00000 -3.11786 D61 1.06239 -0.00000 -0.00000 0.00000 0.00000 1.06239 D62 -1.02602 -0.00000 -0.00000 0.00000 0.00000 -1.02602 D63 1.93368 -0.00000 -0.00001 0.00001 -0.00000 1.93368 D64 -1.23942 -0.00000 -0.00001 0.00001 -0.00000 -1.23942 D65 -2.16755 -0.00000 -0.00001 0.00001 -0.00000 -2.16756 D66 0.94253 -0.00000 -0.00001 0.00001 -0.00000 0.94253 D67 -0.10429 -0.00000 -0.00001 0.00001 -0.00000 -0.10430 D68 3.00579 -0.00000 -0.00001 0.00001 -0.00000 3.00579 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D74 0.00747 -0.00000 -0.00000 0.00000 0.00000 0.00747 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 -0.00000 0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 -0.00000 0.00000 0.00000 -3.13849 D78 0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D82 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 -0.00000 0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 -0.00000 0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 -0.00000 -0.00000 -0.00000 -0.00000 -3.13771 D87 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13963 D88 0.00096 0.00000 -0.00000 -0.00000 -0.00000 0.00096 D89 -3.06625 -0.00000 -0.00001 -0.00000 -0.00001 -3.06626 D90 0.07589 -0.00000 -0.00001 -0.00000 -0.00001 0.07588 D91 0.07839 -0.00000 -0.00001 -0.00000 -0.00002 0.07837 D92 -3.06266 -0.00000 -0.00001 -0.00000 -0.00002 -3.06268 D93 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 -0.00000 0.00000 0.00000 0.00169 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 -0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 -0.00000 0.00000 -0.00000 -3.13770 D102 0.00961 -0.00000 -0.00000 -0.00000 -0.00000 0.00961 D103 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D104 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D105 3.13841 0.00000 0.00000 -0.00000 0.00000 3.13841 D106 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000009 0.000004 NO Predicted change in Energy=-5.880405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716888 2.570077 2 9 0 -3.569141 -1.124043 1.740376 3 9 0 -7.011478 -1.113602 -1.428638 4 8 0 -0.871651 0.275433 -1.264322 5 7 0 -2.122061 2.042587 0.714922 6 7 0 1.547885 -1.021102 0.236552 7 7 0 -1.813696 2.737682 -0.402165 8 7 0 -3.474234 3.765183 0.724592 9 7 0 8.648125 0.957614 -1.666372 10 6 0 -1.559276 -0.214790 -0.140721 11 6 0 -0.888226 -1.566561 0.262680 12 6 0 -1.431725 0.804092 1.016675 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806525 -2.523766 -0.929615 15 6 0 0.476514 -1.386721 0.873049 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518356 -0.256805 -1.770156 18 6 0 2.650205 -0.972069 1.061018 19 6 0 -5.304777 -1.125909 0.179658 20 6 0 -4.850681 -0.470461 -2.111012 21 6 0 -3.113218 2.666951 1.370243 22 6 0 2.403006 -1.318246 2.367223 23 6 0 -5.723125 -0.901916 -1.123822 24 6 0 3.945437 -0.566071 0.496041 25 6 0 -2.654851 3.758620 -0.352617 26 6 0 5.122845 -0.581236 1.259909 27 6 0 4.015307 -0.150127 -0.842158 28 6 0 6.332345 -0.190438 0.709807 29 6 0 5.219920 0.242402 -1.403882 30 6 0 6.388324 0.225278 -0.629184 31 6 0 7.633871 0.628842 -1.201107 32 1 0 -1.530542 -2.010858 1.029096 33 1 0 -0.372752 1.027410 1.169503 34 1 0 -1.852046 0.410578 1.942022 35 1 0 -0.151251 -2.114468 -1.699837 36 1 0 -1.797565 -2.688151 -1.360247 37 1 0 -0.407134 -3.488998 -0.607516 38 1 0 -1.065083 1.231402 -1.326232 39 1 0 -2.813444 0.072261 -2.525211 40 1 0 -5.990430 -1.464570 0.947124 41 1 0 -5.210740 -0.308478 -3.120712 42 1 0 -3.527637 2.296584 2.297590 43 1 0 3.086167 -1.357597 3.203585 44 1 0 -2.668024 4.520420 -1.120103 45 1 0 5.101843 -0.905902 2.294908 46 1 0 3.106824 -0.138627 -1.433633 47 1 0 7.236275 -0.206997 1.309243 48 1 0 5.262418 0.563514 -2.439279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081771 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720327 3.128543 4.804533 7 N 5.937198 4.752367 6.550036 2.773704 1.351343 8 N 7.162659 4.994533 6.399300 4.786186 2.189932 9 N 9.353059 12.853048 15.797773 9.552652 11.083530 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965120 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143084 5.873800 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637316 11.138140 5.197244 6.608142 25 C 7.079324 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722162 12.439995 6.560458 7.724643 27 C 4.975927 8.071050 11.084323 4.923585 6.700730 28 C 6.078851 9.998656 13.545582 7.484102 8.744336 29 C 6.293703 9.434041 12.306358 6.093259 7.850776 30 C 6.767360 10.324078 13.490234 7.287877 8.805446 31 C 8.192128 11.714624 14.750394 8.513096 10.042313 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279255 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311740 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938154 2.533826 5.195792 36 H 4.783435 3.898562 5.446904 3.106340 5.176052 37 H 3.817931 4.593898 7.066406 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755504 5.457062 42 H 5.872053 3.465963 6.136064 4.881242 2.131899 43 H 2.446991 6.818259 11.112131 6.188159 6.699278 44 H 8.012791 6.391738 7.120603 4.611688 3.131302 45 H 4.435237 8.691436 12.674402 7.053106 7.960824 46 H 4.906616 7.457472 10.165167 4.003546 6.059309 47 H 6.777928 10.852828 14.536725 8.520237 9.643252 48 H 7.117243 9.915332 12.429104 6.252226 8.164997 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954739 2.254490 0.000000 9 N 7.612480 10.687215 12.670862 0.000000 10 C 3.232170 2.974924 4.500669 10.387164 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580224 2.428534 3.609047 10.431955 1.547242 13 C 4.673630 3.425574 4.414789 11.831374 1.535104 14 C 3.026746 5.382883 7.028795 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930301 2.577881 17 C 5.502529 3.707319 4.733086 12.227381 2.548493 18 C 1.377410 5.985781 7.750064 6.865667 4.442677 19 C 6.853699 5.239608 5.250774 14.227873 3.868017 20 C 6.837829 4.736625 5.279767 13.581416 3.844575 21 C 6.050857 2.198907 1.324127 12.266706 3.605853 22 C 2.315013 6.473070 7.942382 7.775021 4.817372 23 C 7.398135 5.389907 5.500542 14.501209 4.333159 24 C 2.454108 6.699938 8.594389 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718740 4.127126 26 C 3.744473 7.867230 9.648196 4.833093 6.837162 27 C 2.830262 6.519993 8.595207 4.834193 5.618912 28 C 4.879040 8.727448 10.574316 3.510996 7.937359 29 C 4.215602 7.530047 9.619184 3.511841 6.911012 30 C 5.072752 8.581191 10.565684 2.592061 7.974748 31 C 6.467488 9.712983 11.701921 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958994 2.733403 4.160834 9.456389 2.160460 34 H 4.064218 3.303346 3.920077 11.116356 2.194224 35 H 2.798591 5.290655 7.175679 9.320292 2.832341 36 H 4.064585 5.509796 6.985936 11.067871 2.767949 37 H 3.259610 6.386871 7.987788 10.143533 3.502252 38 H 3.787304 1.919166 4.053385 9.723018 1.934201 39 H 5.276738 3.551238 4.963420 11.527750 2.709451 40 H 7.584706 6.076562 5.807847 15.066010 4.730802 41 H 7.580110 5.311261 5.864856 13.992364 4.714054 42 H 6.404361 3.228132 2.152663 12.874589 4.015819 43 H 3.358992 7.333580 8.684880 7.746745 5.836997 44 H 7.093861 2.103204 2.150176 11.876331 4.960919 45 H 4.108615 8.268892 9.891108 5.633875 7.126039 46 H 2.449198 5.792115 7.950345 5.653489 4.842511 47 H 5.845615 9.669645 11.438315 3.493412 8.914268 48 H 4.844465 7.677775 9.828014 3.495098 7.240486 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586224 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573354 7.050611 5.333499 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172382 6.703781 8.343265 6.612478 4.731476 27 C 5.222220 5.834033 7.068984 5.375116 4.122397 28 C 7.364121 7.833520 9.448039 7.687366 5.979005 29 C 6.584771 7.100631 8.339039 6.647906 5.508027 30 C 7.546806 8.012305 9.451806 7.708006 6.309100 31 C 8.921244 9.334575 10.751227 9.014041 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359822 6.873533 8.608874 6.922705 4.862771 46 H 4.569124 5.243200 6.226844 4.610556 3.714439 47 H 8.303687 8.731673 10.430340 8.664095 6.875783 48 H 7.047569 7.537443 8.590381 6.974415 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823132 4.539406 4.998127 22 C 6.662064 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806375 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247165 5.582477 5.079247 26 C 9.131676 9.162799 2.511226 10.497566 10.528371 27 C 8.125573 7.591353 2.482171 9.426570 8.962050 28 C 10.328410 10.158293 3.780536 11.686692 11.536702 29 C 9.446771 8.760184 3.762194 10.730755 10.120533 30 C 10.475694 9.983813 4.273635 11.798666 11.357601 31 C 11.821382 11.201801 5.702373 13.129900 12.565844 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095797 5.573919 4.995644 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532974 4.634490 4.297239 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709091 4.802753 7.097812 4.399695 5.370545 43 H 7.580682 8.340837 2.220200 8.922205 9.592993 44 H 5.795696 4.895662 7.950364 6.365758 5.536676 45 H 9.252854 9.552690 2.745431 10.621695 10.892863 46 H 7.366163 6.634773 2.669534 8.621627 7.993174 47 H 11.257989 11.186924 4.656070 12.625305 12.564317 48 H 9.788212 8.844357 4.629661 11.017195 10.171118 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076297 8.854080 0.000000 24 C 7.812891 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632909 7.936434 0.000000 26 C 8.854130 3.027681 11.109459 1.403571 9.051361 27 C 7.977876 3.776790 9.771468 1.403093 7.746545 28 C 9.890374 4.411200 12.214858 2.425722 9.873879 29 C 9.111278 4.959018 11.006277 2.426447 8.687978 30 C 10.011931 5.219547 12.173842 2.803580 9.712878 31 C 11.236799 6.624657 13.444647 4.232337 10.787643 32 H 4.950064 4.212256 4.841751 5.688401 6.038218 33 H 3.199773 3.826417 6.132547 4.651827 3.870960 34 H 2.647395 4.612493 5.109530 6.054380 4.137541 35 H 6.407855 4.868180 5.731305 4.899211 6.525042 36 H 6.153344 5.780612 4.319323 6.397742 6.581119 37 H 7.009289 4.632292 5.934587 5.357818 7.592442 38 H 3.677857 5.671856 5.127316 5.626447 3.140401 39 H 4.690079 7.285654 3.373301 7.430875 4.281888 40 H 5.052410 8.513980 2.162603 9.986603 6.332230 41 H 5.781129 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945817 5.172681 8.202878 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472398 44 H 3.136140 8.483325 6.223776 8.498363 1.081456 45 H 9.005970 2.731113 11.351989 2.165336 9.430453 46 H 7.377121 4.041456 8.868291 2.147004 7.039462 47 H 10.741290 5.070965 13.204119 3.408790 10.785280 48 H 9.438654 5.900824 11.160649 3.409767 8.788971 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141690 8.077182 7.520990 8.393964 33 H 5.726910 4.968746 6.830286 6.206168 7.042076 34 H 7.078000 6.518580 8.298424 7.825347 8.634184 35 H 6.239149 4.685558 7.179505 5.872981 7.027571 36 H 7.693919 6.363919 8.753235 7.604942 8.719593 37 H 6.520968 5.546269 7.618164 6.798623 7.744325 38 H 6.947246 5.287089 7.803142 6.362815 7.553240 39 H 8.816964 7.036616 9.704628 8.113030 9.396322 40 H 11.152712 10.249101 12.390743 11.580713 12.592612 41 H 11.227075 9.504568 12.162632 10.585350 11.875642 42 H 9.175482 8.528799 10.292015 9.718040 10.544316 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611919 8.158319 10.322179 8.977840 10.035272 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359705 3.254422 0.000000 34 H 9.995475 2.607710 1.779207 0.000000 35 H 8.269378 3.059453 4.260701 4.746757 0.000000 36 H 9.998988 2.497797 4.715413 4.528805 1.776171 37 H 9.053548 2.474963 4.853547 4.877972 1.774253 38 H 8.720696 4.034410 2.598005 3.460426 3.488483 39 H 10.545588 4.314894 4.529922 4.582021 3.542639 40 H 13.950586 4.493968 6.149611 4.651046 6.443972 41 H 13.021040 5.801969 6.602777 6.117936 5.556879 42 H 11.815308 4.914419 3.582831 2.547754 6.843740 43 H 6.635425 5.144819 4.667962 5.394806 5.924296 44 H 11.012719 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.914002 7.086199 6.709219 46 H 4.597525 5.574536 4.499268 6.023875 3.819668 47 H 2.675549 8.954858 7.709772 9.131232 8.201741 48 H 2.676028 8.049927 6.707731 8.356722 6.084914 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694186 43 H 6.815408 5.592005 6.667461 8.346796 9.353485 44 H 7.264906 8.338174 3.664634 4.667075 7.150659 45 H 8.008645 6.741311 7.464027 9.318911 11.187812 46 H 5.527973 4.924973 4.392416 6.023752 9.496639 47 H 9.741282 8.536229 8.827642 10.760012 13.291288 48 H 7.847356 7.205695 6.459274 8.091246 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812581 4.167134 9.292797 0.000000 45 H 11.663413 9.204556 2.256695 10.073633 0.000000 46 H 8.488636 7.991767 4.794800 7.426566 4.297770 47 H 13.212228 11.095339 4.704871 11.240344 2.452714 48 H 10.531465 10.134423 6.345759 8.960426 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799011609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2420 905. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3053 1661. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000588 -0.000003081 -0.000002041 2 9 0.000000395 -0.000002207 -0.000000490 3 9 -0.000000289 0.000001478 0.000000242 4 8 -0.000000257 0.000001481 0.000000622 5 7 0.000000068 -0.000000881 0.000002976 6 7 0.000000060 -0.000000280 -0.000001422 7 7 -0.000000155 0.000000381 0.000003773 8 7 0.000000039 -0.000000993 0.000005348 9 7 -0.000000403 0.000002206 -0.000000561 10 6 -0.000000043 0.000000116 0.000000181 11 6 0.000000132 -0.000000385 -0.000001582 12 6 0.000000192 -0.000001278 0.000001352 13 6 -0.000000099 0.000000435 0.000000234 14 6 -0.000000132 0.000001077 -0.000002735 15 6 0.000000279 -0.000001014 -0.000001702 16 6 0.000000184 -0.000000686 -0.000000134 17 6 -0.000000374 0.000001991 0.000000527 18 6 0.000000295 -0.000001203 -0.000001611 19 6 0.000000020 -0.000000395 -0.000000157 20 6 -0.000000410 0.000002363 0.000000553 21 6 0.000000234 -0.000001789 0.000003941 22 6 0.000000508 -0.000002777 -0.000002022 23 6 -0.000000182 0.000001143 0.000000286 24 6 0.000000102 -0.000000510 -0.000001408 25 6 -0.000000157 0.000000303 0.000005143 26 6 0.000000247 -0.000001385 -0.000001693 27 6 -0.000000178 0.000001086 -0.000000875 28 6 0.000000141 -0.000000706 -0.000001432 29 6 -0.000000342 0.000001805 -0.000000720 30 6 -0.000000168 0.000000897 -0.000000946 31 6 -0.000000174 0.000001663 -0.000000803 32 1 0.000000272 -0.000001311 -0.000001963 33 1 0.000000220 -0.000001438 0.000001411 34 1 0.000000398 -0.000002400 0.000000997 35 1 -0.000000298 0.000001996 -0.000002386 36 1 -0.000000210 0.000001544 -0.000002727 37 1 -0.000000022 0.000000682 -0.000003979 38 1 -0.000000306 0.000001522 0.000001795 39 1 -0.000000540 0.000002910 0.000000786 40 1 0.000000254 -0.000001330 -0.000000369 41 1 -0.000000647 0.000003550 0.000000842 42 1 0.000000407 -0.000002872 0.000003612 43 1 0.000000721 -0.000003767 -0.000002164 44 1 -0.000000368 0.000001240 0.000006070 45 1 0.000000516 -0.000002631 -0.000002052 46 1 -0.000000290 0.000001787 -0.000000715 47 1 0.000000298 -0.000001389 -0.000001670 48 1 -0.000000523 0.000003052 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000016 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 93 DE= -2.73D-11 DEPred=-5.88D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00234 0.00264 0.00339 0.00509 Eigenvalues --- 0.00580 0.00976 0.01289 0.01448 0.01489 Eigenvalues --- 0.01802 0.01900 0.01970 0.02054 0.02066 Eigenvalues --- 0.02124 0.02133 0.02157 0.02163 0.02174 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02463 Eigenvalues --- 0.02506 0.02645 0.02911 0.03878 0.04833 Eigenvalues --- 0.04848 0.04934 0.05496 0.05594 0.05685 Eigenvalues --- 0.05834 0.05910 0.06283 0.06735 0.06878 Eigenvalues --- 0.07486 0.08126 0.08644 0.09358 0.12358 Eigenvalues --- 0.14288 0.14857 0.15755 0.15978 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16007 0.16023 Eigenvalues --- 0.16040 0.16103 0.16134 0.16924 0.17277 Eigenvalues --- 0.18097 0.18747 0.20176 0.21655 0.22019 Eigenvalues --- 0.22577 0.22720 0.23387 0.23743 0.24154 Eigenvalues --- 0.24193 0.24609 0.24855 0.24973 0.25024 Eigenvalues --- 0.25108 0.25657 0.25880 0.26554 0.26867 Eigenvalues --- 0.27372 0.28421 0.29282 0.29740 0.30812 Eigenvalues --- 0.32267 0.32847 0.33723 0.34442 0.34509 Eigenvalues --- 0.34533 0.34560 0.34825 0.35026 0.35388 Eigenvalues --- 0.35396 0.35423 0.35430 0.35496 0.35557 Eigenvalues --- 0.35569 0.35634 0.35715 0.36000 0.36034 Eigenvalues --- 0.36378 0.41288 0.41923 0.42184 0.42388 Eigenvalues --- 0.42980 0.44002 0.44962 0.45504 0.46307 Eigenvalues --- 0.46630 0.47152 0.47364 0.47536 0.47754 Eigenvalues --- 0.47995 0.48778 0.49282 0.50214 0.52054 Eigenvalues --- 0.53057 0.54523 0.55870 0.56701 0.61065 Eigenvalues --- 0.64185 0.66937 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.15257480D-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: 0.64629 0.35371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 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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=-1.322205D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716869 2.570082 2 9 0 -3.569144 -1.124050 1.740373 3 9 0 -7.011472 -1.113611 -1.428651 4 8 0 -0.871650 0.275441 -1.264315 5 7 0 -2.122071 2.042588 0.714929 6 7 0 1.547887 -1.021099 0.236553 7 7 0 -1.813703 2.737687 -0.402155 8 7 0 -3.474251 3.765179 0.724595 9 7 0 8.648132 0.957590 -1.666384 10 6 0 -1.559277 -0.214785 -0.140717 11 6 0 -0.888224 -1.566556 0.262683 12 6 0 -1.431732 0.804095 1.016682 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806521 -2.523760 -0.929612 15 6 0 0.476515 -1.386713 0.873052 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518352 -0.256802 -1.770157 18 6 0 2.650207 -0.972062 1.061019 19 6 0 -5.304775 -1.125917 0.179650 20 6 0 -4.850675 -0.470461 -2.111018 21 6 0 -3.113234 2.666946 1.370246 22 6 0 2.403007 -1.318229 2.367226 23 6 0 -5.723121 -0.901922 -1.123831 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654862 3.758622 -0.352609 26 6 0 5.122849 -0.581239 1.259906 27 6 0 4.015310 -0.150129 -0.842160 28 6 0 6.332350 -0.190447 0.709801 29 6 0 5.219923 0.242393 -1.403887 30 6 0 6.388329 0.225266 -0.629190 31 6 0 7.633877 0.628824 -1.201116 32 1 0 -1.530539 -2.010854 1.029099 33 1 0 -0.372760 1.027415 1.169514 34 1 0 -1.852055 0.410578 1.942027 35 1 0 -0.151249 -2.114459 -1.699834 36 1 0 -1.797561 -2.688148 -1.360243 37 1 0 -0.407127 -3.488991 -0.607514 38 1 0 -1.065084 1.231410 -1.326223 39 1 0 -2.813439 0.072269 -2.525209 40 1 0 -5.990430 -1.464582 0.947113 41 1 0 -5.210732 -0.308476 -3.120717 42 1 0 -3.527657 2.296575 2.297589 43 1 0 3.086168 -1.357575 3.203589 44 1 0 -2.668034 4.520423 -1.120093 45 1 0 5.101847 -0.905903 2.294905 46 1 0 3.106826 -0.138627 -1.433634 47 1 0 7.236281 -0.207009 1.309236 48 1 0 5.262422 0.563504 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081764 3.629484 6.201836 2.933217 0.000000 6 N 2.562413 5.334425 8.720326 3.128543 4.804541 7 N 5.937189 4.752369 6.550038 2.773704 1.351343 8 N 7.162652 4.994533 6.399296 4.786185 2.189932 9 N 9.353059 12.853056 15.797771 9.552656 11.083553 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089021 6.382709 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978303 4.400786 5.655310 19 C 6.536404 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965114 3.836208 6.109230 4.205342 1.342262 22 C 1.712383 6.008098 10.152979 5.143078 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138140 5.197244 6.608154 25 C 7.079315 5.390451 6.623939 4.017910 2.090042 26 C 4.703976 8.722169 12.439996 6.560457 7.724657 27 C 4.975927 8.071056 11.084322 4.923586 6.700744 28 C 6.078850 9.998664 13.545582 7.484103 8.744353 29 C 6.293703 9.434047 12.306356 6.093262 7.850794 30 C 6.767360 10.324086 13.490233 7.287879 8.805465 31 C 8.192128 11.714632 14.750393 8.513099 10.042334 32 H 2.768077 2.334147 6.073402 3.304698 4.108406 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938148 2.533827 5.195793 36 H 4.783438 3.898555 5.446899 3.106344 5.176051 37 H 3.817937 4.593895 7.066404 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465961 6.136057 4.881241 2.131899 43 H 2.446991 6.818264 11.112133 6.188152 6.699276 44 H 8.012781 6.391740 7.120604 4.611688 3.131301 45 H 4.435236 8.691443 12.674403 7.053104 7.960836 46 H 4.906616 7.457477 10.165165 4.003547 6.059322 47 H 6.777927 10.852836 14.536726 8.520238 9.643269 48 H 7.117243 9.915339 12.429101 6.252229 8.165016 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687236 12.670892 0.000000 10 C 3.232173 2.974924 4.500667 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431972 1.547241 13 C 4.673631 3.425575 4.414787 11.831377 1.535104 14 C 3.026742 5.382884 7.028793 10.102133 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697883 12.930306 2.577881 17 C 5.502528 3.707320 4.733081 12.227381 2.548493 18 C 1.377410 5.985784 7.750073 6.865667 4.442679 19 C 6.853700 5.239610 5.250771 14.227876 3.868017 20 C 6.837828 4.736626 5.279762 13.581414 3.844575 21 C 6.050867 2.198907 1.324127 12.266733 3.605852 22 C 2.315013 6.473065 7.942382 7.775021 4.817371 23 C 7.398135 5.389909 5.500538 14.501209 4.333159 24 C 2.454107 6.699947 8.594404 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718765 4.127126 26 C 3.744473 7.867240 9.648214 4.833093 6.837165 27 C 2.830262 6.520006 8.595224 4.834193 5.618916 28 C 4.879040 8.727462 10.574338 3.510996 7.937364 29 C 4.215603 7.530063 9.619206 3.511841 6.911017 30 C 5.072752 8.581208 10.565709 2.592061 7.974753 31 C 6.467488 9.713002 11.701948 1.163303 9.292480 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959006 2.733402 4.160835 9.456410 2.160460 34 H 4.064228 3.303346 3.920077 11.116374 2.194224 35 H 2.798589 5.290657 7.175677 9.320285 2.832340 36 H 4.064583 5.509798 6.985933 11.067865 2.767950 37 H 3.259604 6.386872 7.987787 10.143520 3.502252 38 H 3.787306 1.919167 4.053385 9.723026 1.934201 39 H 5.276737 3.551237 4.963415 11.527748 2.709451 40 H 7.584708 6.076565 5.807846 15.066014 4.730802 41 H 7.580108 5.311262 5.864850 13.992359 4.714054 42 H 6.404372 3.228132 2.152663 12.874618 4.015817 43 H 3.358992 7.333573 8.684879 7.746745 5.836995 44 H 7.093867 2.103204 2.150176 11.876356 4.960919 45 H 4.108614 8.268900 9.891124 5.633876 7.126041 46 H 2.449199 5.792127 7.950360 5.653489 4.842515 47 H 5.845615 9.669659 11.438338 3.493412 8.914272 48 H 4.844465 7.677794 9.828037 3.495098 7.240492 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451845 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437431 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573365 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703792 8.343267 6.612473 4.731475 27 C 5.222220 5.834046 7.068986 5.375112 4.122397 28 C 7.364120 7.833534 9.448042 7.687360 5.979005 29 C 6.584771 7.100646 8.339042 6.647900 5.508027 30 C 7.546806 8.012320 9.451809 7.708000 6.309100 31 C 8.921244 9.334592 10.751230 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940813 6.407420 5.623994 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288486 6.982483 45 H 6.359821 6.873543 8.608876 6.922701 4.862770 46 H 4.569124 5.243212 6.226845 4.610552 3.714439 47 H 8.303686 8.731687 10.430343 8.664089 6.875782 48 H 7.047569 7.537458 8.590384 6.974409 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309820 6.823141 4.539403 4.998122 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806375 1.470258 9.272541 9.174831 25 C 4.909014 4.344960 7.247170 5.582477 5.079246 26 C 9.131681 9.162799 2.511226 10.497570 10.528370 27 C 8.125576 7.591351 2.482171 9.426571 8.962048 28 C 10.328415 10.158293 3.780536 11.686695 11.536701 29 C 9.446775 8.760183 3.762194 10.730757 10.120531 30 C 10.475698 9.983812 4.273635 11.798669 11.357599 31 C 11.821387 11.201801 5.702373 13.129903 12.565842 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749543 34 H 2.893114 4.123378 4.791475 4.169900 5.118117 35 H 4.555165 3.846195 4.095796 5.573913 4.995639 36 H 3.354997 3.006758 5.346972 4.136712 3.847506 37 H 4.532972 4.634490 4.297235 5.494607 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709087 4.802747 7.097824 4.399689 5.370538 43 H 7.580685 8.340835 2.220199 8.922209 9.592992 44 H 5.795697 4.895661 7.950367 6.365759 5.536676 45 H 9.252859 9.552690 2.745430 10.621699 10.892863 46 H 7.366165 6.634772 2.669534 8.621628 7.993171 47 H 11.257995 11.186924 4.656070 12.625310 12.564316 48 H 9.788215 8.844355 4.629661 11.017196 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076292 8.854081 0.000000 24 C 7.812907 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632909 7.936445 0.000000 26 C 8.854148 3.027681 11.109460 1.403571 9.051374 27 C 7.977894 3.776790 9.771467 1.403093 7.746560 28 C 9.890396 4.411200 12.214859 2.425722 9.873897 29 C 9.111300 4.959017 11.006276 2.426447 8.687997 30 C 10.011955 5.219547 12.173842 2.803580 9.712899 31 C 11.236825 6.624657 13.444647 4.232337 10.787666 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826415 6.132547 4.651840 3.870960 34 H 2.647395 4.612496 5.109530 6.054392 4.137541 35 H 6.407853 4.868182 5.731298 4.899208 6.525042 36 H 6.153340 5.780613 4.319319 6.397739 6.581119 37 H 7.009287 4.632293 5.934585 5.357810 7.592442 38 H 3.677856 5.671850 5.127317 5.626449 3.140401 39 H 4.690074 7.285651 3.373301 7.430872 4.281885 40 H 5.052407 8.513984 2.162603 9.986606 6.332231 41 H 5.781123 9.439606 2.145292 9.847983 5.544022 42 H 1.081150 6.945822 5.172674 8.202896 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472393 44 H 3.136140 8.483320 6.223777 8.498373 1.081456 45 H 9.005987 2.731113 11.351991 2.165336 9.430464 46 H 7.377136 4.041456 8.868289 2.147004 7.039475 47 H 10.741313 5.070965 13.204121 3.408789 10.785299 48 H 9.438676 5.900824 11.160647 3.409767 8.788992 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077181 7.520990 8.393963 33 H 5.726924 4.968763 6.830302 6.206187 7.042095 34 H 7.078013 6.518593 8.298439 7.825363 8.634200 35 H 6.239146 4.685554 7.179500 5.872975 7.027565 36 H 7.693914 6.363915 8.753230 7.604937 8.719588 37 H 6.520959 5.546260 7.618153 6.798613 7.744313 38 H 6.947249 5.287094 7.803146 6.362822 7.553247 39 H 8.816962 7.036613 9.704626 8.113027 9.396319 40 H 11.152717 10.249103 12.390748 11.580716 12.592616 41 H 11.227072 9.504564 12.162629 10.585345 11.875639 42 H 9.175503 8.528818 10.292040 9.718063 10.544341 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611930 8.158332 10.322196 8.977859 10.035291 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359725 3.254420 0.000000 34 H 9.995493 2.607708 1.779207 0.000000 35 H 8.269372 3.059453 4.260705 4.746758 0.000000 36 H 9.998982 2.497796 4.715415 4.528803 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314897 4.529922 4.582020 3.542637 40 H 13.950590 4.493969 6.149612 4.651046 6.443966 41 H 13.021036 5.801973 6.602777 6.117935 5.556874 42 H 11.815336 4.914416 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667958 5.394808 5.924298 44 H 11.012742 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841909 5.914013 7.086211 6.709215 46 H 4.597525 5.574536 4.499284 6.023887 3.819664 47 H 2.675550 8.954857 7.709788 9.131248 8.201736 48 H 2.676028 8.049927 6.707751 8.356737 6.084908 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939752 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358827 4.694181 43 H 6.815409 5.592008 6.667453 8.346792 9.353489 44 H 7.264908 8.338174 3.664634 4.667073 7.150661 45 H 8.008641 6.741303 7.464027 9.318909 11.187817 46 H 5.527971 4.924965 4.392422 6.023749 9.496640 47 H 9.741276 8.536218 8.827647 10.760011 13.291294 48 H 7.847352 7.205684 6.459283 8.091243 11.925078 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812579 4.167134 9.292789 0.000000 45 H 11.663411 9.204575 2.256695 10.073643 0.000000 46 H 8.488632 7.991783 4.794799 7.426578 4.297770 47 H 13.212226 11.095365 4.704871 11.240361 2.452714 48 H 10.531460 10.134446 6.345758 8.960447 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797123688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3279 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2422 768. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003109 -0.000002043 2 9 0.000000404 -0.000002199 -0.000000483 3 9 -0.000000288 0.000001480 0.000000257 4 8 -0.000000292 0.000001461 0.000000609 5 7 0.000000051 -0.000000879 0.000002987 6 7 0.000000188 -0.000000240 -0.000001389 7 7 -0.000000207 0.000000329 0.000003833 8 7 -0.000000017 -0.000000928 0.000005396 9 7 -0.000000405 0.000002208 -0.000000560 10 6 -0.000000058 0.000000091 0.000000213 11 6 0.000000041 -0.000000339 -0.000001604 12 6 0.000000155 -0.000001234 0.000001399 13 6 -0.000000109 0.000000442 0.000000166 14 6 -0.000000113 0.000001066 -0.000002743 15 6 0.000000274 -0.000001065 -0.000001685 16 6 0.000000153 -0.000000688 -0.000000179 17 6 -0.000000315 0.000001977 0.000000614 18 6 0.000000202 -0.000001198 -0.000001691 19 6 0.000000091 -0.000000391 -0.000000094 20 6 -0.000000415 0.000002364 0.000000548 21 6 0.000000338 -0.000001885 0.000003961 22 6 0.000000594 -0.000002777 -0.000002039 23 6 -0.000000223 0.000001150 0.000000255 24 6 0.000000118 -0.000000509 -0.000001391 25 6 -0.000000116 0.000000319 0.000005060 26 6 0.000000159 -0.000001399 -0.000001702 27 6 -0.000000212 0.000001051 -0.000000810 28 6 0.000000154 -0.000000751 -0.000001240 29 6 -0.000000507 0.000001799 -0.000000823 30 6 -0.000000232 0.000000888 -0.000000924 31 6 0.000000035 0.000001728 -0.000000895 32 1 0.000000274 -0.000001300 -0.000001972 33 1 0.000000205 -0.000001439 0.000001410 34 1 0.000000424 -0.000002393 0.000000961 35 1 -0.000000297 0.000001999 -0.000002381 36 1 -0.000000204 0.000001549 -0.000002722 37 1 -0.000000022 0.000000683 -0.000003969 38 1 -0.000000297 0.000001519 0.000001800 39 1 -0.000000541 0.000002897 0.000000778 40 1 0.000000233 -0.000001325 -0.000000384 41 1 -0.000000655 0.000003551 0.000000823 42 1 0.000000426 -0.000002852 0.000003582 43 1 0.000000705 -0.000003769 -0.000002164 44 1 -0.000000375 0.000001256 0.000006050 45 1 0.000000533 -0.000002610 -0.000002070 46 1 -0.000000259 0.000001778 -0.000000711 47 1 0.000000329 -0.000001365 -0.000001672 48 1 -0.000000496 0.000003058 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000037 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 94 Trust test= 0.00D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00223 0.00259 0.00343 0.00512 Eigenvalues --- 0.00575 0.00976 0.01289 0.01442 0.01494 Eigenvalues --- 0.01800 0.01888 0.01974 0.02054 0.02066 Eigenvalues --- 0.02124 0.02134 0.02159 0.02161 0.02174 Eigenvalues --- 0.02178 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02469 Eigenvalues --- 0.02506 0.02636 0.02917 0.03874 0.04823 Eigenvalues --- 0.04863 0.04941 0.05497 0.05597 0.05684 Eigenvalues --- 0.05837 0.05908 0.06302 0.06740 0.06876 Eigenvalues --- 0.07481 0.08131 0.08636 0.09361 0.12354 Eigenvalues --- 0.14456 0.14933 0.15736 0.15973 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16022 Eigenvalues --- 0.16040 0.16101 0.16136 0.16873 0.17250 Eigenvalues --- 0.18111 0.18750 0.20055 0.21761 0.22025 Eigenvalues --- 0.22638 0.22718 0.23370 0.23750 0.24118 Eigenvalues --- 0.24183 0.24596 0.24855 0.24976 0.25027 Eigenvalues --- 0.25110 0.25656 0.25884 0.26632 0.26877 Eigenvalues --- 0.27389 0.28469 0.29166 0.29654 0.30944 Eigenvalues --- 0.32338 0.32857 0.33577 0.34443 0.34508 Eigenvalues --- 0.34530 0.34563 0.34813 0.35010 0.35381 Eigenvalues --- 0.35395 0.35413 0.35437 0.35496 0.35565 Eigenvalues --- 0.35574 0.35641 0.35709 0.35993 0.36036 Eigenvalues --- 0.36362 0.41197 0.41857 0.42330 0.42391 Eigenvalues --- 0.42981 0.44132 0.44988 0.45497 0.46320 Eigenvalues --- 0.46635 0.47083 0.47372 0.47526 0.47677 Eigenvalues --- 0.47965 0.48783 0.49149 0.50250 0.52096 Eigenvalues --- 0.53058 0.54531 0.55866 0.56683 0.60930 Eigenvalues --- 0.64150 0.66901 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.54186602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77780 0.22220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.505589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716905 2.570072 2 9 0 -3.569137 -1.124035 1.740381 3 9 0 -7.011484 -1.113596 -1.428622 4 8 0 -0.871653 0.275422 -1.264331 5 7 0 -2.122051 2.042587 0.714912 6 7 0 1.547883 -1.021105 0.236551 7 7 0 -1.813689 2.737675 -0.402180 8 7 0 -3.474215 3.765190 0.724582 9 7 0 8.648119 0.957641 -1.666359 10 6 0 -1.559276 -0.214795 -0.140726 11 6 0 -0.888228 -1.566567 0.262677 12 6 0 -1.431717 0.804091 1.016667 13 6 0 -3.037260 -0.461103 -0.474548 14 6 0 -0.806529 -2.523774 -0.929616 15 6 0 0.476512 -1.386729 0.873047 16 6 0 -3.968856 -0.899533 0.467980 17 6 0 -3.518360 -0.256811 -1.770154 18 6 0 2.650203 -0.972076 1.061018 19 6 0 -5.304778 -1.125901 0.179669 20 6 0 -4.850687 -0.470465 -2.111006 21 6 0 -3.113201 2.666958 1.370236 22 6 0 2.403004 -1.318260 2.367220 23 6 0 -5.723130 -0.901913 -1.123811 24 6 0 3.945434 -0.566072 0.496043 25 6 0 -2.654838 3.758618 -0.352631 26 6 0 5.122843 -0.581247 1.259908 27 6 0 4.015301 -0.150110 -0.842151 28 6 0 6.332342 -0.190443 0.709809 29 6 0 5.219913 0.242426 -1.403872 30 6 0 6.388319 0.225291 -0.629176 31 6 0 7.633865 0.628864 -1.201096 32 1 0 -1.530546 -2.010861 1.029094 33 1 0 -0.372744 1.027405 1.169491 34 1 0 -1.852037 0.410581 1.942016 35 1 0 -0.151254 -2.114478 -1.699839 36 1 0 -1.797569 -2.688157 -1.360248 37 1 0 -0.407141 -3.489006 -0.607515 38 1 0 -1.065082 1.231392 -1.326243 39 1 0 -2.813450 0.072249 -2.525213 40 1 0 -5.990430 -1.464558 0.947138 41 1 0 -5.210749 -0.308485 -3.120705 42 1 0 -3.527616 2.296597 2.297586 43 1 0 3.086166 -1.357614 3.203582 44 1 0 -2.668012 4.520414 -1.120121 45 1 0 5.101843 -0.905928 2.294903 46 1 0 3.106817 -0.138602 -1.433624 47 1 0 7.236274 -0.207010 1.309243 48 1 0 5.262410 0.563552 -2.439265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751872 4.678936 0.000000 4 O 4.615409 4.273546 6.297133 0.000000 5 N 5.081779 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334416 8.720327 3.128543 4.804524 7 N 5.937208 4.752365 6.550034 2.773703 1.351343 8 N 7.162666 4.994534 6.399305 4.786186 2.189932 9 N 9.353059 12.853039 15.797775 9.552649 11.083506 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678137 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919056 14 C 3.914315 4.089029 6.382717 2.819889 5.028590 15 C 1.750356 4.145908 7.838518 3.024678 4.305547 16 C 5.230216 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662303 18 C 2.538212 6.258180 9.978302 4.400791 5.655297 19 C 6.536398 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965126 3.836210 6.109239 4.205344 1.342262 22 C 1.712383 6.008088 10.152975 5.143089 5.873801 23 C 7.497420 3.590629 1.340737 4.994266 5.001875 24 C 3.979492 7.637308 11.138140 5.197245 6.608129 25 C 7.079333 5.390449 6.623940 4.017910 2.090042 26 C 4.703975 8.722155 12.439995 6.560461 7.724636 27 C 4.975926 8.071041 11.084324 4.923580 6.700705 28 C 6.078850 9.998648 13.545582 7.484104 8.744324 29 C 6.293703 9.434031 12.306359 6.093253 7.850748 30 C 6.767359 10.324070 13.490235 7.287875 8.805425 31 C 8.192128 11.714615 14.750396 8.513093 10.042290 32 H 2.768074 2.334148 6.073396 3.304697 4.108409 33 H 3.279265 3.895066 7.443584 2.595742 2.072996 34 H 3.419301 2.311739 6.348560 3.355605 2.059645 35 H 4.382076 4.949547 6.938161 2.533825 5.195791 36 H 4.783432 3.898569 5.446910 3.106336 5.176052 37 H 3.817924 4.593902 7.066409 3.849428 5.940391 38 H 5.212342 4.606789 6.392898 0.977305 2.437526 39 H 6.470061 4.494158 4.498025 2.324151 3.854695 40 H 6.937719 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872057 3.465966 6.136072 4.881244 2.131899 43 H 2.446991 6.818253 11.112128 6.188165 6.699281 44 H 8.012801 6.391737 7.120603 4.611687 3.131302 45 H 4.435236 8.691430 12.674401 7.053112 7.960825 46 H 4.906616 7.457463 10.165168 4.003536 6.059278 47 H 6.777927 10.852821 14.536726 8.520241 9.643244 48 H 7.117243 9.915322 12.429106 6.252217 8.164963 6 7 8 9 10 6 N 0.000000 7 N 5.082969 0.000000 8 N 6.954729 2.254490 0.000000 9 N 7.612480 10.687193 12.670829 0.000000 10 C 3.232167 2.974923 4.500670 10.387158 0.000000 11 C 2.496567 4.452529 5.943763 10.051602 1.562155 12 C 3.580215 2.428534 3.609047 10.431936 1.547242 13 C 4.673628 3.425573 4.414793 11.831371 1.535104 14 C 3.026749 5.382881 7.028796 10.102149 2.553499 15 C 1.298708 4.886914 6.494039 8.872419 2.558436 16 C 5.522929 4.316388 4.697888 12.930296 2.577881 17 C 5.502529 3.707318 4.733091 12.227382 2.548493 18 C 1.377410 5.985777 7.750056 6.865667 4.442676 19 C 6.853697 5.239606 5.250777 14.227870 3.868017 20 C 6.837830 4.736624 5.279773 13.581419 3.844575 21 C 6.050847 2.198906 1.324127 12.266675 3.605855 22 C 2.315013 6.473074 7.942382 7.775020 4.817374 23 C 7.398135 5.389906 5.500547 14.501210 4.333159 24 C 2.454107 6.699929 8.594373 5.395640 5.552539 25 C 6.391851 1.323749 1.353444 11.718711 4.127126 26 C 3.744473 7.867227 9.648186 4.833093 6.837161 27 C 2.830262 6.519970 8.595178 4.834194 5.618904 28 C 4.879040 8.727440 10.574300 3.510996 7.937357 29 C 4.215602 7.530021 9.619150 3.511841 6.911004 30 C 5.072752 8.581173 10.565657 2.592061 7.974742 31 C 6.467489 9.712962 11.701890 1.163303 9.292469 32 H 3.329333 4.967626 6.101912 10.939958 2.143632 33 H 2.958982 2.733404 4.160833 9.456367 2.160460 34 H 4.064209 3.303346 3.920077 11.116336 2.194224 35 H 2.798595 5.290652 7.175680 9.320300 2.832341 36 H 4.064588 5.509793 6.985939 11.067879 2.767949 37 H 3.259616 6.386869 7.987790 10.143547 3.502252 38 H 3.787302 1.919165 4.053386 9.723008 1.934201 39 H 5.276740 3.551238 4.963425 11.527753 2.709451 40 H 7.584704 6.076560 5.807850 15.066005 4.730802 41 H 7.580112 5.311260 5.864862 13.992370 4.714054 42 H 6.404350 3.228132 2.152663 12.874556 4.015821 43 H 3.358992 7.333586 8.684881 7.746745 5.836999 44 H 7.093854 2.103204 2.150176 11.876302 4.960919 45 H 4.108614 8.268898 9.891108 5.633876 7.126040 46 H 2.449199 5.792083 7.950310 5.653489 4.842500 47 H 5.845615 9.669641 11.438303 3.493412 8.914267 48 H 4.844465 7.677740 9.827972 3.495099 7.240476 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875485 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819914 4.490293 17 C 3.572878 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451832 5.913230 4.280115 2.220856 19 C 4.439255 4.407497 2.451854 4.839297 5.828560 20 C 4.747304 4.805849 2.442662 4.686894 6.174395 21 C 4.909167 2.534299 3.632322 6.128111 5.437427 22 C 3.914456 4.586225 6.197325 4.756416 2.438978 23 C 5.073499 5.090021 2.798169 5.180840 6.531312 24 C 4.941633 5.573343 7.050609 5.333503 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172382 6.703774 8.343264 6.612479 4.731475 27 C 5.222221 5.834013 7.068980 5.375126 4.122397 28 C 7.364121 7.833510 9.448037 7.687368 5.979005 29 C 6.584772 7.100609 8.339035 6.647915 5.508027 30 C 7.546806 8.012288 9.451803 7.708012 6.309100 31 C 8.921245 9.334557 10.751224 9.014049 7.719611 32 H 1.094241 2.816713 2.633035 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829199 4.236720 3.129722 35 H 2.166750 4.187724 3.544576 1.090940 2.746534 36 H 2.172269 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750725 39 H 3.763579 3.871652 2.130677 3.648698 4.949811 40 H 5.148918 5.092490 3.427728 5.613998 6.467834 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102084 2.874217 3.940823 6.407427 5.623988 43 H 4.948574 5.465056 7.199216 5.796234 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359822 6.873533 8.608875 6.922702 4.862770 46 H 4.569125 5.243175 6.226839 4.610569 3.714439 47 H 8.303687 8.731666 10.430339 8.664096 6.875783 48 H 7.047570 7.537417 8.590376 6.974428 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645968 6.824830 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777045 4.309830 6.823122 4.539410 4.998132 22 C 6.662061 7.301171 1.373723 8.014505 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921362 7.806377 1.470258 9.272535 9.174834 25 C 4.909014 4.344964 7.247160 5.582477 5.079249 26 C 9.131673 9.162801 2.511226 10.497563 10.528373 27 C 8.125568 7.591352 2.482171 9.426566 8.962051 28 C 10.328406 10.158295 3.780536 11.686689 11.536704 29 C 9.446765 8.760184 3.762194 10.730751 10.120535 30 C 10.475689 9.983814 4.273635 11.798663 11.357603 31 C 11.821377 11.201802 5.702373 13.129897 12.565846 32 H 2.737747 3.855371 4.307987 3.968564 4.822487 33 H 4.139714 4.492842 3.626003 5.471877 5.749543 34 H 2.893113 4.123379 4.791457 4.169900 5.118118 35 H 4.555175 3.846203 4.095799 5.573925 4.995649 36 H 3.355009 3.006757 5.346975 4.136726 3.847509 37 H 4.532977 4.634490 4.297242 5.494613 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618396 3.867643 2.148591 40 H 2.153045 3.866970 8.655405 1.083428 3.411669 41 H 3.843214 2.165834 8.928702 3.401393 1.084146 42 H 3.709097 4.802759 7.097800 4.399701 5.370552 43 H 7.580679 8.340838 2.220200 8.922201 9.592993 44 H 5.795696 4.895663 7.950360 6.365757 5.536677 45 H 9.252852 9.552693 2.745430 10.621692 10.892865 46 H 7.366157 6.634772 2.669534 8.621624 7.993175 47 H 11.257986 11.186926 4.656070 12.625303 12.564320 48 H 9.788205 8.844356 4.629661 11.017192 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076302 8.854078 0.000000 24 C 7.812875 2.538933 9.809069 0.000000 25 C 2.090476 7.665119 5.632910 7.936421 0.000000 26 C 8.854119 3.027681 11.109458 1.403571 9.051356 27 C 7.977848 3.776789 9.771467 1.403093 7.746518 28 C 9.890358 4.411199 12.214858 2.425722 9.873868 29 C 9.111246 4.959017 11.006276 2.426447 8.687947 30 C 10.011905 5.219547 12.173842 2.803580 9.712856 31 C 11.236770 6.624657 13.444648 4.232337 10.787617 32 H 4.950067 4.212255 4.841748 5.688401 6.038218 33 H 3.199771 3.826418 6.132547 4.651812 3.870960 34 H 2.647396 4.612490 5.109530 6.054367 4.137541 35 H 6.407856 4.868179 5.731310 4.899215 6.525041 36 H 6.153348 5.780611 4.319328 6.397745 6.581118 37 H 7.009290 4.632289 5.934589 5.357825 7.592441 38 H 3.677858 5.671862 5.127316 5.626444 3.140401 39 H 4.690084 7.285658 3.373301 7.430878 4.281890 40 H 5.052413 8.513975 2.162603 9.986598 6.332230 41 H 5.781135 9.439608 2.145292 9.847989 5.544027 42 H 1.081150 6.945812 5.172688 8.202860 3.150063 43 H 7.615148 1.080629 9.825359 2.948838 8.472403 44 H 3.136140 8.483329 6.223776 8.498353 1.081456 45 H 9.005968 2.731113 11.351989 2.165336 9.430457 46 H 7.377087 4.041455 8.868291 2.147003 7.039428 47 H 10.741277 5.070965 13.204120 3.408790 10.785274 48 H 9.438616 5.900824 11.160649 3.409767 8.788931 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402006 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141691 8.077182 7.520991 8.393965 33 H 5.726902 4.968720 6.830273 6.206142 7.042056 34 H 7.077990 6.518560 8.298411 7.825325 8.634166 35 H 6.239150 4.685569 7.179508 5.872991 7.027578 36 H 7.693919 6.363927 8.753238 7.604951 8.719599 37 H 6.520970 5.546285 7.618169 6.798639 7.744336 38 H 6.947248 5.287078 7.803141 6.362802 7.553233 39 H 8.816969 7.036617 9.704632 8.113031 9.396325 40 H 11.152708 10.249097 12.390739 11.580709 12.592608 41 H 11.227078 9.504572 12.162636 10.585354 11.875647 42 H 9.175468 8.528771 10.291996 9.718008 10.544288 43 H 2.920388 4.323114 4.256625 5.323686 5.300928 44 H 9.611915 8.158293 10.322170 8.977809 10.035250 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359683 3.254424 0.000000 34 H 9.995456 2.607712 1.779207 0.000000 35 H 8.269386 3.059453 4.260697 4.746756 0.000000 36 H 9.998995 2.497797 4.715412 4.528808 1.776171 37 H 9.053561 2.474963 4.853545 4.877973 1.774253 38 H 8.720687 4.034410 2.598005 3.460426 3.488481 39 H 10.545591 4.314891 4.529923 4.582021 3.542641 40 H 13.950582 4.493966 6.149611 4.651045 6.443978 41 H 13.021045 5.801966 6.602778 6.117936 5.556884 42 H 11.815277 4.914423 3.582830 2.547754 6.843743 43 H 6.635424 5.144818 4.667965 5.394804 5.924294 44 H 11.012693 6.969254 4.765679 5.189724 7.119828 45 H 4.581346 6.841909 5.914002 7.086196 6.709216 46 H 4.597525 5.574537 4.499235 6.023851 3.819684 47 H 2.675550 8.954858 7.709764 9.131222 8.201742 48 H 2.676029 8.049929 6.707699 8.356697 6.084928 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987550 4.819918 0.000000 39 H 3.163700 4.706424 2.416181 0.000000 40 H 4.939768 6.139092 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420326 7.186806 4.508977 5.358838 4.694192 43 H 6.815406 5.592002 6.667468 8.346800 9.353478 44 H 7.264904 8.338172 3.664634 4.667077 7.150658 45 H 8.008643 6.741307 7.464033 9.318916 11.187808 46 H 5.527985 4.924994 4.392398 6.023752 9.496635 47 H 9.741283 8.536231 8.827644 10.760018 13.291284 48 H 7.847369 7.205716 6.459256 8.091247 11.925072 41 42 43 44 45 41 H 0.000000 42 H 6.243177 0.000000 43 H 10.485040 7.610269 0.000000 44 H 5.812582 4.167134 9.292803 0.000000 45 H 11.663417 9.204550 2.256695 10.073640 0.000000 46 H 8.488640 7.991735 4.794799 7.426531 4.297770 47 H 13.212233 11.095323 4.704871 11.240339 2.452714 48 H 10.531470 10.134385 6.345758 8.960384 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801675517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000624 -0.000003048 -0.000002143 2 9 0.000000406 -0.000002231 -0.000000413 3 9 -0.000000224 0.000001484 0.000000256 4 8 -0.000000228 0.000001437 0.000000605 5 7 0.000000109 -0.000000993 0.000003044 6 7 -0.000000105 -0.000000308 -0.000001478 7 7 -0.000000074 0.000000500 0.000003619 8 7 0.000000098 -0.000001092 0.000005335 9 7 -0.000000419 0.000002195 -0.000000563 10 6 0.000000005 0.000000115 0.000000196 11 6 0.000000170 -0.000000422 -0.000001549 12 6 0.000000258 -0.000001382 0.000001338 13 6 -0.000000041 0.000000472 0.000000218 14 6 -0.000000129 0.000001063 -0.000002747 15 6 0.000000182 -0.000001004 -0.000001687 16 6 0.000000089 -0.000000687 -0.000000153 17 6 -0.000000441 0.000001996 0.000000449 18 6 0.000000327 -0.000001244 -0.000001521 19 6 0.000000000 -0.000000399 -0.000000184 20 6 -0.000000423 0.000002351 0.000000600 21 6 0.000000053 -0.000001583 0.000003916 22 6 0.000000471 -0.000002791 -0.000001868 23 6 -0.000000199 0.000001145 0.000000260 24 6 0.000000145 -0.000000490 -0.000001415 25 6 -0.000000244 0.000000300 0.000005271 26 6 0.000000430 -0.000001358 -0.000001639 27 6 -0.000000127 0.000001145 -0.000001051 28 6 0.000000153 -0.000000633 -0.000001645 29 6 -0.000000110 0.000001800 -0.000000594 30 6 -0.000000116 0.000000914 -0.000000991 31 6 -0.000000433 0.000001577 -0.000000672 32 1 0.000000292 -0.000001298 -0.000001967 33 1 0.000000236 -0.000001430 0.000001410 34 1 0.000000380 -0.000002387 0.000000996 35 1 -0.000000299 0.000001996 -0.000002389 36 1 -0.000000206 0.000001546 -0.000002725 37 1 -0.000000032 0.000000691 -0.000003981 38 1 -0.000000347 0.000001552 0.000001812 39 1 -0.000000520 0.000002925 0.000000798 40 1 0.000000269 -0.000001332 -0.000000368 41 1 -0.000000646 0.000003551 0.000000848 42 1 0.000000426 -0.000002870 0.000003584 43 1 0.000000743 -0.000003764 -0.000002171 44 1 -0.000000357 0.000001214 0.000006092 45 1 0.000000495 -0.000002626 -0.000002028 46 1 -0.000000334 0.000001769 -0.000000728 47 1 0.000000250 -0.000001388 -0.000001667 48 1 -0.000000552 0.000003022 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 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 95 DE= -4.64D-11 DEPred=-4.51D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00199 0.00239 0.00345 0.00502 Eigenvalues --- 0.00577 0.00975 0.01286 0.01444 0.01491 Eigenvalues --- 0.01802 0.01902 0.01967 0.02054 0.02066 Eigenvalues --- 0.02124 0.02133 0.02157 0.02163 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02466 Eigenvalues --- 0.02506 0.02646 0.02908 0.03875 0.04851 Eigenvalues --- 0.04872 0.04944 0.05498 0.05599 0.05686 Eigenvalues --- 0.05842 0.05915 0.06289 0.06741 0.06870 Eigenvalues --- 0.07488 0.08134 0.08652 0.09363 0.12356 Eigenvalues --- 0.14585 0.14940 0.15747 0.15978 0.16001 Eigenvalues --- 0.16002 0.16003 0.16007 0.16008 0.16023 Eigenvalues --- 0.16041 0.16101 0.16137 0.16895 0.17298 Eigenvalues --- 0.18121 0.18721 0.20202 0.21822 0.22018 Eigenvalues --- 0.22668 0.22727 0.23390 0.23735 0.24152 Eigenvalues --- 0.24195 0.24637 0.24829 0.24982 0.25022 Eigenvalues --- 0.25111 0.25666 0.25878 0.26619 0.26858 Eigenvalues --- 0.27433 0.28501 0.29223 0.29717 0.30977 Eigenvalues --- 0.32320 0.32884 0.33645 0.34442 0.34509 Eigenvalues --- 0.34532 0.34560 0.34816 0.35021 0.35388 Eigenvalues --- 0.35395 0.35413 0.35440 0.35492 0.35557 Eigenvalues --- 0.35576 0.35630 0.35773 0.36013 0.36040 Eigenvalues --- 0.36357 0.41252 0.41981 0.42358 0.42392 Eigenvalues --- 0.42978 0.44162 0.44932 0.45531 0.46317 Eigenvalues --- 0.46621 0.47073 0.47388 0.47545 0.47797 Eigenvalues --- 0.47989 0.48786 0.49424 0.50246 0.52128 Eigenvalues --- 0.53065 0.54609 0.55889 0.56720 0.61015 Eigenvalues --- 0.64133 0.66881 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.77310359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.87958049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11057 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 0.00000 0.00000 0.00001 0.00001 3.13490 D5 -2.80169 0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98308 -0.00000 0.00000 -0.00001 -0.00001 -0.98309 D11 1.10346 -0.00000 0.00000 -0.00001 -0.00001 1.10345 D12 -3.12112 -0.00000 0.00000 -0.00001 -0.00001 -3.12113 D13 2.12441 -0.00000 0.00000 -0.00001 -0.00001 2.12439 D14 -2.07224 -0.00000 0.00000 -0.00001 -0.00001 -2.07225 D15 -0.01363 -0.00000 0.00000 -0.00001 -0.00001 -0.01365 D16 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11441 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 -0.00000 -0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00001 -0.00001 -0.92029 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00001 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D34 -0.82066 -0.00000 0.00000 -0.00001 -0.00001 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00001 -0.00001 1.22748 D36 1.17589 -0.00000 0.00000 -0.00001 -0.00001 1.17588 D37 -2.93748 -0.00000 0.00000 -0.00001 -0.00001 -2.93749 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00001 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12469 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12736 -0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93369 -0.00000 0.00000 -0.00003 -0.00003 1.93367 D64 -1.23941 -0.00000 0.00000 -0.00003 -0.00003 -1.23943 D65 -2.16755 -0.00000 0.00000 -0.00003 -0.00003 -2.16757 D66 0.94254 -0.00000 0.00000 -0.00003 -0.00003 0.94251 D67 -0.10429 -0.00000 0.00000 -0.00003 -0.00003 -0.10431 D68 3.00580 -0.00000 0.00000 -0.00003 -0.00003 3.00577 D69 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 -0.00001 -0.00001 -3.13772 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D89 -3.06625 0.00000 0.00000 -0.00005 -0.00005 -3.06630 D90 0.07589 -0.00000 0.00000 -0.00005 -0.00005 0.07584 D91 0.07838 -0.00000 0.00000 -0.00005 -0.00005 0.07833 D92 -3.06267 -0.00000 0.00000 -0.00005 -0.00005 -3.06272 D93 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D102 0.00961 -0.00000 0.00000 -0.00001 -0.00001 0.00960 D103 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D104 -3.13252 0.00000 0.00000 -0.00001 -0.00001 -3.13253 D105 3.13841 0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000051 0.000004 NO Predicted change in Energy=-9.322657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716859 2.570080 2 9 0 -3.569147 -1.124063 1.740365 3 9 0 -7.011468 -1.113609 -1.428666 4 8 0 -0.871649 0.275458 -1.264306 5 7 0 -2.122082 2.042586 0.714947 6 7 0 1.547891 -1.021097 0.236550 7 7 0 -1.813713 2.737694 -0.402130 8 7 0 -3.474272 3.765169 0.724621 9 7 0 8.648143 0.957555 -1.666397 10 6 0 -1.559277 -0.214779 -0.140713 11 6 0 -0.888221 -1.566551 0.262678 12 6 0 -1.431738 0.804093 1.016693 13 6 0 -3.037257 -0.461095 -0.474550 14 6 0 -0.806517 -2.523747 -0.929623 15 6 0 0.476518 -1.386708 0.873048 16 6 0 -3.968857 -0.899547 0.467964 17 6 0 -3.518349 -0.256788 -1.770157 18 6 0 2.650210 -0.972057 1.061017 19 6 0 -5.304774 -1.125923 0.179638 20 6 0 -4.850671 -0.470448 -2.111023 21 6 0 -3.113252 2.666933 1.370265 22 6 0 2.403008 -1.318221 2.367225 23 6 0 -5.723118 -0.901919 -1.123841 24 6 0 3.945444 -0.566071 0.496037 25 6 0 -2.654878 3.758624 -0.352579 26 6 0 5.122843 -0.581184 1.259919 27 6 0 4.015325 -0.150190 -0.842182 28 6 0 6.332345 -0.190401 0.709812 29 6 0 5.219941 0.242323 -1.403911 30 6 0 6.388336 0.225249 -0.629198 31 6 0 7.633886 0.628797 -1.201127 32 1 0 -1.530535 -2.010856 1.029092 33 1 0 -0.372768 1.027417 1.169528 34 1 0 -1.852061 0.410569 1.942035 35 1 0 -0.151247 -2.114440 -1.699844 36 1 0 -1.797557 -2.688136 -1.360254 37 1 0 -0.407119 -3.488979 -0.607532 38 1 0 -1.065085 1.231426 -1.326207 39 1 0 -2.813435 0.072290 -2.525206 40 1 0 -5.990429 -1.464597 0.947098 41 1 0 -5.210726 -0.308456 -3.120722 42 1 0 -3.527676 2.296553 2.297603 43 1 0 3.086168 -1.357571 3.203587 44 1 0 -2.668051 4.520432 -1.120058 45 1 0 5.101832 -0.905795 2.294936 46 1 0 3.106849 -0.138728 -1.433668 47 1 0 7.236268 -0.206921 1.309260 48 1 0 5.262448 0.563385 -2.439324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615390 4.273546 6.297133 0.000000 5 N 5.081753 3.629483 6.201833 2.933217 0.000000 6 N 2.562413 5.334429 8.720328 3.128545 4.804551 7 N 5.937178 4.752368 6.550035 2.773705 1.351343 8 N 7.162641 4.994530 6.399287 4.786184 2.189932 9 N 9.353060 12.853067 15.797773 9.552663 11.083584 10 C 3.864937 2.899108 5.673896 1.405569 2.478830 11 C 2.833849 3.093011 6.368670 2.392687 3.840941 12 C 3.678112 2.968165 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419934 2.919053 14 C 3.914328 4.089019 6.382707 2.819894 5.028590 15 C 1.750357 4.145916 7.838520 3.024670 4.305551 16 C 5.230219 1.352472 3.591727 3.738193 3.482488 17 C 6.260103 3.616423 3.612843 2.746669 3.662298 18 C 2.538212 6.258196 9.978305 4.400785 5.655316 19 C 6.536405 2.334154 2.345122 4.868412 4.522779 20 C 7.405038 4.111290 2.355485 4.135930 4.663330 21 C 5.965104 3.836205 6.109222 4.205341 1.342262 22 C 1.712383 6.008101 10.152980 5.143073 5.873796 23 C 7.497425 3.590629 1.340737 4.994266 5.001870 24 C 3.979493 7.637328 11.138141 5.197246 6.608167 25 C 7.079304 5.390449 6.623933 4.017910 2.090041 26 C 4.703976 8.722169 12.439994 6.560448 7.724642 27 C 4.975928 8.071072 11.084327 4.923605 6.700797 28 C 6.078851 9.998665 13.545580 7.484097 8.744346 29 C 6.293704 9.434063 12.306361 6.093280 7.850847 30 C 6.767361 10.324095 13.490234 7.287885 8.805490 31 C 8.192130 11.714642 14.750394 8.513106 10.042363 32 H 2.768077 2.334148 6.073405 3.304698 4.108406 33 H 3.279233 3.895069 7.443583 2.595741 2.072995 34 H 3.419282 2.311741 6.348560 3.355604 2.059644 35 H 4.382088 4.949537 6.938143 2.533828 5.195793 36 H 4.783442 3.898550 5.446897 3.106348 5.176051 37 H 3.817947 4.593894 7.066404 3.849432 5.940391 38 H 5.212316 4.606791 6.392898 0.977305 2.437526 39 H 6.470053 4.494158 4.498025 2.324151 3.854689 40 H 6.937728 2.570572 2.609592 5.841233 5.226694 41 H 8.360619 5.195206 2.598844 4.755505 5.457058 42 H 5.872040 3.465956 6.136048 4.881239 2.131899 43 H 2.446990 6.818267 11.112135 6.188148 6.699273 44 H 8.012770 6.391738 7.120598 4.611688 3.131301 45 H 4.435238 8.691436 12.674400 7.053087 7.960794 46 H 4.906617 7.457499 10.165174 4.003584 6.059406 47 H 6.777928 10.852833 14.536722 8.520226 9.643246 48 H 7.117244 9.915359 12.429109 6.252257 8.165093 6 7 8 9 10 6 N 0.000000 7 N 5.082992 0.000000 8 N 6.954758 2.254490 0.000000 9 N 7.612480 10.687268 12.670935 0.000000 10 C 3.232177 2.974925 4.500666 10.387180 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580241 2.428534 3.609047 10.431995 1.547241 13 C 4.673633 3.425575 4.414782 11.831384 1.535104 14 C 3.026739 5.382886 7.028791 10.102123 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522937 4.316391 4.697878 12.930314 2.577881 17 C 5.502529 3.707318 4.733075 12.227384 2.548493 18 C 1.377410 5.985788 7.750080 6.865668 4.442680 19 C 6.853703 5.239609 5.250764 14.227882 3.868017 20 C 6.837828 4.736624 5.279754 13.581416 3.844575 21 C 6.050878 2.198907 1.324127 12.266772 3.605850 22 C 2.315013 6.473060 7.942381 7.775022 4.817368 23 C 7.398137 5.389907 5.500530 14.501211 4.333159 24 C 2.454108 6.699959 8.594420 5.395640 5.552550 25 C 6.391875 1.323749 1.353444 11.718805 4.127125 26 C 3.744475 7.867221 9.648197 4.833093 6.837160 27 C 2.830261 6.520062 8.595288 4.834193 5.618935 28 C 4.879041 8.727453 10.574332 3.510996 7.937361 29 C 4.215601 7.530121 9.619273 3.511841 6.911035 30 C 5.072752 8.581233 10.565741 2.592061 7.974760 31 C 6.467488 9.713031 11.701987 1.163303 9.292489 32 H 3.329332 4.967626 6.101907 10.939954 2.143632 33 H 2.959018 2.733401 4.160835 9.456436 2.160460 34 H 4.064236 3.303346 3.920077 11.116396 2.194224 35 H 2.798587 5.290658 7.175676 9.320276 2.832340 36 H 4.064581 5.509800 6.985930 11.067855 2.767950 37 H 3.259598 6.386874 7.987785 10.143502 3.502252 38 H 3.787310 1.919168 4.053384 9.723042 1.934201 39 H 5.276737 3.551236 4.963409 11.527750 2.709451 40 H 7.584710 6.076563 5.807838 15.066020 4.730801 41 H 7.580108 5.311259 5.864841 13.992359 4.714054 42 H 6.404383 3.228132 2.152663 12.874657 4.015815 43 H 3.358992 7.333569 8.684878 7.746749 5.836993 44 H 7.093877 2.103204 2.150176 11.876398 4.960919 45 H 4.108618 8.268853 9.891073 5.633875 7.126027 46 H 2.449195 5.792220 7.950458 5.653489 4.842546 47 H 5.845616 9.669632 11.438311 3.493412 8.914264 48 H 4.844463 7.677880 9.828135 3.495098 7.240517 11 12 13 14 15 11 C 0.000000 12 C 2.546351 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072104 0.000000 15 C 1.505791 2.908897 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819904 4.490298 17 C 3.572880 3.639498 1.397064 3.633130 4.921607 18 C 3.675766 4.451850 5.913234 4.280111 2.220857 19 C 4.439256 4.407497 2.451855 4.839286 5.828564 20 C 4.747305 4.805847 2.442662 4.686888 6.174395 21 C 4.909164 2.534299 3.632310 6.128104 5.437432 22 C 3.914456 4.586222 6.197325 4.756421 2.438979 23 C 5.073500 5.090020 2.798169 5.180831 6.531314 24 C 4.941632 5.573376 7.050615 5.333492 3.584555 25 C 5.644210 3.478539 4.238765 6.574010 6.146726 26 C 6.172384 6.703781 8.343263 6.612485 4.731477 27 C 5.222218 5.834087 7.068998 5.375089 4.122396 28 C 7.364122 7.833529 9.448039 7.687366 5.979006 29 C 6.584769 7.100686 8.339054 6.647878 5.508026 30 C 7.546805 8.012339 9.451814 7.707992 6.309100 31 C 8.921244 9.334613 10.751236 9.014025 7.719610 32 H 1.094241 2.816709 2.633042 2.150308 2.107646 33 H 2.795843 1.093000 3.466723 4.147932 2.576273 34 H 2.767350 1.089858 2.829200 4.236719 3.129731 35 H 2.166750 4.187728 3.544566 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703022 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784900 3.750719 39 H 3.763582 3.871649 2.130677 3.648700 4.949808 40 H 5.148918 5.092490 3.427728 5.613985 6.467839 41 H 5.631541 5.712856 3.427753 5.394950 7.032608 42 H 5.102079 2.874217 3.940808 6.407416 5.623996 43 H 4.948574 5.465050 7.199216 5.796240 3.498934 44 H 6.490848 4.461541 5.036726 7.288486 6.982484 45 H 6.359827 6.873511 8.608866 6.922726 4.862774 46 H 4.569120 5.243277 6.226867 4.610511 3.714437 47 H 8.303689 8.731671 10.430336 8.664103 6.875784 48 H 7.047565 7.537514 8.590402 6.974376 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824828 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777034 4.309814 6.823149 4.539396 4.998114 22 C 6.662067 7.301167 1.373723 8.014513 8.566754 23 C 2.368814 2.386404 8.653966 1.387172 1.386311 24 C 7.921373 7.806375 1.470258 9.272544 9.174832 25 C 4.909011 4.344956 7.247176 5.582473 5.079240 26 C 9.131678 9.162794 2.511226 10.497568 10.528366 27 C 8.125588 7.591360 2.482171 9.426581 8.962054 28 C 10.328415 10.158289 3.780536 11.686695 11.536697 29 C 9.446787 8.760191 3.762195 10.730767 10.120537 30 C 10.475704 9.983815 4.273635 11.798674 11.357600 31 C 11.821394 11.201804 5.702373 13.129908 12.565843 32 H 2.737752 3.855380 4.307986 3.968572 4.822497 33 H 4.139715 4.492840 3.626026 5.471877 5.749541 34 H 2.893115 4.123378 4.791481 4.169901 5.118117 35 H 4.555162 3.846191 4.095797 5.573909 4.995634 36 H 3.354993 3.006759 5.346972 4.136708 3.847505 37 H 4.532971 4.634491 4.297233 5.494606 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655415 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709080 4.802740 7.097833 4.399681 5.370530 43 H 7.580686 8.340834 2.220200 8.922211 9.592991 44 H 5.795695 4.895658 7.950372 6.365755 5.536671 45 H 9.252851 9.552680 2.745432 10.621694 10.892856 46 H 7.366184 6.634788 2.669534 8.621643 7.993183 47 H 11.257990 11.186916 4.656070 12.625306 12.564310 48 H 9.788232 8.844369 4.629661 11.017210 10.171124 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076285 8.854081 0.000000 24 C 7.812923 2.538934 9.809071 0.000000 25 C 2.090476 7.665109 5.632903 7.936459 0.000000 26 C 8.854134 3.027681 11.109457 1.403571 9.051355 27 C 7.977951 3.776792 9.771474 1.403093 7.746622 28 C 9.890392 4.411200 12.214857 2.425722 9.873888 29 C 9.111360 4.959019 11.006282 2.426447 8.688063 30 C 10.011985 5.219549 12.173844 2.803580 9.712929 31 C 11.236860 6.624659 13.444650 4.232337 10.787702 32 H 4.950060 4.212256 4.841757 5.688400 6.038217 33 H 3.199775 3.826412 6.132546 4.651854 3.870960 34 H 2.647395 4.612495 5.109530 6.054403 4.137541 35 H 6.407852 4.868185 5.731293 4.899206 6.525042 36 H 6.153336 5.780614 4.319316 6.397736 6.581119 37 H 7.009285 4.632297 5.934584 5.357804 7.592442 38 H 3.677856 5.671844 5.127317 5.626453 3.140401 39 H 4.690069 7.285648 3.373301 7.430872 4.281881 40 H 5.052401 8.513986 2.162603 9.986610 6.332227 41 H 5.781116 9.439604 2.145292 9.847983 5.544016 42 H 1.081150 6.945822 5.172665 8.202913 3.150063 43 H 7.615150 1.080629 9.825364 2.948840 8.472389 44 H 3.136139 8.483316 6.223772 8.498387 1.081456 45 H 9.005942 2.731112 11.351986 2.165336 9.430413 46 H 7.377224 4.041458 8.868301 2.147004 7.039575 47 H 10.741290 5.070965 13.204116 3.408790 10.785269 48 H 9.438762 5.900826 11.160657 3.409767 8.789091 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141686 8.077183 7.520986 8.393962 33 H 5.726910 4.968813 6.830297 6.206235 7.042117 34 H 7.078004 6.518630 8.298436 7.825399 8.634219 35 H 6.239158 4.685530 7.179508 5.872952 7.027558 36 H 7.693925 6.363896 8.753237 7.604917 8.719581 37 H 6.520975 5.546223 7.618162 6.798576 7.744299 38 H 6.947234 5.287128 7.803137 6.362855 7.553258 39 H 8.816956 7.036621 9.704620 8.113035 9.396320 40 H 11.152716 10.249112 12.390748 11.580726 12.592621 41 H 11.227067 9.504569 12.162624 10.585349 11.875638 42 H 9.175491 8.528873 10.292038 9.718120 10.544371 43 H 2.920388 4.323118 4.256626 5.323691 5.300931 44 H 9.611909 8.158397 10.322185 8.977928 10.035322 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359750 3.254419 0.000000 34 H 9.995513 2.607707 1.779207 0.000000 35 H 8.269363 3.059453 4.260708 4.746758 0.000000 36 H 9.998974 2.497796 4.715416 4.528802 1.776171 37 H 9.053519 2.474964 4.853550 4.877972 1.774253 38 H 8.720718 4.034411 2.598003 3.460425 3.488485 39 H 10.545587 4.314900 4.529921 4.582020 3.542634 40 H 13.950596 4.493971 6.149611 4.651046 6.443962 41 H 13.021035 5.801976 6.602775 6.117935 5.556870 42 H 11.815371 4.914413 3.582835 2.547754 6.843735 43 H 6.635428 5.144819 4.667955 5.394807 5.924301 44 H 11.012779 6.969254 4.765677 5.189723 7.119830 45 H 4.581345 6.841915 5.913974 7.086182 6.709242 46 H 4.597525 5.574530 4.499362 6.023943 3.819618 47 H 2.675550 8.954860 7.709769 9.131234 8.201751 48 H 2.676028 8.049922 6.707816 8.356788 6.084873 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987561 4.819921 0.000000 39 H 3.163712 4.706428 2.416179 0.000000 40 H 4.939747 6.139083 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420308 7.186797 4.508974 5.358822 4.694173 43 H 6.815411 5.592011 6.667447 8.346789 9.353492 44 H 7.264909 8.338174 3.664635 4.667070 7.150657 45 H 8.008665 6.741342 7.463997 9.318898 11.187814 46 H 5.527935 4.924901 4.392484 6.023766 9.496655 47 H 9.741290 8.536238 8.827627 10.760001 13.291291 48 H 7.847321 7.205630 6.459334 8.091257 11.925091 41 42 43 44 45 41 H 0.000000 42 H 6.243154 0.000000 43 H 10.485036 7.610280 0.000000 44 H 5.812574 4.167134 9.292785 0.000000 45 H 11.663405 9.204534 2.256690 10.073589 0.000000 46 H 8.488641 7.991865 4.794804 7.426682 4.297771 47 H 13.212219 11.095346 4.704870 11.240329 2.452713 48 H 10.531467 10.134527 6.345763 8.960552 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739709 0.0624627 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794023665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2790 1544. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2422 883. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 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 0.000000598 -0.000003166 -0.000002198 2 9 0.000000410 -0.000002184 -0.000000578 3 9 -0.000000236 0.000001474 0.000000281 4 8 -0.000000265 0.000001400 0.000000610 5 7 0.000000136 -0.000001126 0.000002992 6 7 0.000000269 -0.000000170 -0.000001554 7 7 -0.000000135 0.000000448 0.000003806 8 7 0.000000112 -0.000000932 0.000005255 9 7 -0.000000244 0.000002279 -0.000000632 10 6 0.000000007 0.000000103 0.000000083 11 6 0.000000038 -0.000000297 -0.000001555 12 6 0.000000155 -0.000001220 0.000001439 13 6 -0.000000102 0.000000450 0.000000183 14 6 -0.000000092 0.000001015 -0.000002724 15 6 0.000000176 -0.000001119 -0.000001433 16 6 0.000000029 -0.000000757 -0.000000035 17 6 -0.000000343 0.000001971 0.000000554 18 6 0.000000168 -0.000001321 -0.000001647 19 6 0.000000275 -0.000000382 0.000000031 20 6 -0.000000457 0.000002354 0.000000571 21 6 0.000000237 -0.000001697 0.000004008 22 6 0.000000572 -0.000002696 -0.000001992 23 6 -0.000000305 0.000001179 0.000000084 24 6 0.000000137 -0.000000505 -0.000001402 25 6 -0.000000334 0.000000374 0.000005156 26 6 0.000000264 -0.000001422 -0.000001612 27 6 -0.000000188 0.000001116 -0.000000954 28 6 0.000000232 -0.000000719 -0.000001381 29 6 -0.000000364 0.000001825 -0.000000761 30 6 -0.000000097 0.000000932 -0.000001019 31 6 -0.000000452 0.000001553 -0.000000660 32 1 0.000000240 -0.000001245 -0.000002006 33 1 0.000000211 -0.000001431 0.000001415 34 1 0.000000402 -0.000002411 0.000000995 35 1 -0.000000278 0.000002022 -0.000002409 36 1 -0.000000197 0.000001561 -0.000002715 37 1 -0.000000035 0.000000710 -0.000003962 38 1 -0.000000328 0.000001512 0.000001818 39 1 -0.000000532 0.000002896 0.000000790 40 1 0.000000197 -0.000001330 -0.000000401 41 1 -0.000000648 0.000003552 0.000000830 42 1 0.000000435 -0.000002904 0.000003604 43 1 0.000000698 -0.000003744 -0.000002159 44 1 -0.000000338 0.000001211 0.000006056 45 1 0.000000504 -0.000002615 -0.000002089 46 1 -0.000000274 0.000001788 -0.000000689 47 1 0.000000280 -0.000001385 -0.000001669 48 1 -0.000000538 0.000003051 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000037 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 96 DE= 1.32D-11 DEPred=-9.32D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00231 0.00269 0.00341 0.00510 Eigenvalues --- 0.00576 0.00975 0.01286 0.01444 0.01490 Eigenvalues --- 0.01802 0.01888 0.01972 0.02054 0.02067 Eigenvalues --- 0.02124 0.02133 0.02157 0.02162 0.02174 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02465 Eigenvalues --- 0.02506 0.02645 0.02911 0.03877 0.04850 Eigenvalues --- 0.04865 0.04938 0.05495 0.05595 0.05685 Eigenvalues --- 0.05840 0.05908 0.06288 0.06739 0.06874 Eigenvalues --- 0.07490 0.08129 0.08634 0.09355 0.12349 Eigenvalues --- 0.14368 0.14881 0.15753 0.15977 0.16001 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16026 Eigenvalues --- 0.16040 0.16106 0.16137 0.16911 0.17286 Eigenvalues --- 0.18101 0.18719 0.20151 0.21697 0.22019 Eigenvalues --- 0.22608 0.22719 0.23391 0.23739 0.24157 Eigenvalues --- 0.24183 0.24611 0.24842 0.24975 0.25020 Eigenvalues --- 0.25111 0.25664 0.25876 0.26600 0.26872 Eigenvalues --- 0.27396 0.28459 0.29209 0.29684 0.30897 Eigenvalues --- 0.32299 0.32837 0.33672 0.34442 0.34507 Eigenvalues --- 0.34534 0.34559 0.34820 0.34993 0.35388 Eigenvalues --- 0.35394 0.35412 0.35434 0.35493 0.35556 Eigenvalues --- 0.35574 0.35633 0.35733 0.35997 0.36034 Eigenvalues --- 0.36375 0.41276 0.42005 0.42225 0.42382 Eigenvalues --- 0.42978 0.44073 0.44924 0.45517 0.46297 Eigenvalues --- 0.46616 0.47078 0.47367 0.47544 0.47765 Eigenvalues --- 0.47986 0.48767 0.49288 0.50227 0.52056 Eigenvalues --- 0.53063 0.54556 0.55865 0.56688 0.61004 Eigenvalues --- 0.64178 0.66900 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.26293361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21963 0.78037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94725 0.00000 0.00000 -0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 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1.92737 A55 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 -0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 -0.00000 0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 -0.00000 0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.558535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716871 2.570081 2 9 0 -3.569145 -1.124049 1.740373 3 9 0 -7.011472 -1.113609 -1.428651 4 8 0 -0.871650 0.275442 -1.264315 5 7 0 -2.122070 2.042588 0.714930 6 7 0 1.547887 -1.021100 0.236553 7 7 0 -1.813702 2.737687 -0.402154 8 7 0 -3.474251 3.765178 0.724597 9 7 0 8.648132 0.957590 -1.666384 10 6 0 -1.559276 -0.214786 -0.140717 11 6 0 -0.888224 -1.566556 0.262683 12 6 0 -1.431731 0.804094 1.016682 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806522 -2.523760 -0.929613 15 6 0 0.476515 -1.386714 0.873052 16 6 0 -3.968857 -0.899541 0.467970 17 6 0 -3.518352 -0.256801 -1.770157 18 6 0 2.650207 -0.972063 1.061019 19 6 0 -5.304775 -1.125915 0.179649 20 6 0 -4.850675 -0.470460 -2.111018 21 6 0 -3.113234 2.666945 1.370247 22 6 0 2.403007 -1.318231 2.367226 23 6 0 -5.723121 -0.901920 -1.123831 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654862 3.758621 -0.352607 26 6 0 5.122848 -0.581233 1.259907 27 6 0 4.015311 -0.150135 -0.842162 28 6 0 6.332349 -0.190441 0.709803 29 6 0 5.219924 0.242388 -1.403888 30 6 0 6.388328 0.225266 -0.629190 31 6 0 7.633877 0.628824 -1.201116 32 1 0 -1.530539 -2.010854 1.029099 33 1 0 -0.372760 1.027415 1.169513 34 1 0 -1.852054 0.410577 1.942027 35 1 0 -0.151250 -2.114459 -1.699835 36 1 0 -1.797561 -2.688147 -1.360244 37 1 0 -0.407128 -3.488991 -0.607515 38 1 0 -1.065083 1.231410 -1.326222 39 1 0 -2.813439 0.072269 -2.525209 40 1 0 -5.990430 -1.464581 0.947113 41 1 0 -5.210732 -0.308475 -3.120717 42 1 0 -3.527657 2.296573 2.297590 43 1 0 3.086168 -1.357578 3.203588 44 1 0 -2.668034 4.520423 -1.120091 45 1 0 5.101845 -0.905892 2.294908 46 1 0 3.106828 -0.138636 -1.433637 47 1 0 7.236279 -0.206999 1.309239 48 1 0 5.262424 0.563494 -2.439288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334425 8.720327 3.128543 4.804541 7 N 5.937189 4.752368 6.550037 2.773705 1.351343 8 N 7.162652 4.994531 6.399294 4.786185 2.189932 9 N 9.353059 12.853056 15.797771 9.552655 11.083552 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089022 6.382709 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024673 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400787 5.655310 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663332 21 C 5.965114 3.836207 6.109229 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143079 5.873799 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138140 5.197244 6.608154 25 C 7.079316 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722169 12.439995 6.560456 7.724654 27 C 4.975927 8.071057 11.084322 4.923587 6.700747 28 C 6.078851 9.998663 13.545581 7.484102 8.744349 29 C 6.293703 9.434048 12.306356 6.093262 7.850796 30 C 6.767360 10.324086 13.490233 7.287879 8.805464 31 C 8.192128 11.714632 14.750393 8.513099 10.042333 32 H 2.768077 2.334148 6.073402 3.304698 4.108406 33 H 3.279245 3.895068 7.443584 2.595742 2.072996 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938148 2.533827 5.195793 36 H 4.783438 3.898556 5.446900 3.106344 5.176051 37 H 3.817937 4.593896 7.066404 3.849431 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465959 6.136056 4.881241 2.131899 43 H 2.446991 6.818264 11.112133 6.188153 6.699276 44 H 8.012782 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691442 12.674403 7.053103 7.960830 46 H 4.906616 7.457478 10.165165 4.003550 6.059328 47 H 6.777928 10.852835 14.536726 8.520237 9.643264 48 H 7.117244 9.915340 12.429102 6.252231 8.165020 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687235 12.670892 0.000000 10 C 3.232173 2.974925 4.500667 10.387170 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431972 1.547241 13 C 4.673631 3.425575 4.414786 11.831377 1.535104 14 C 3.026743 5.382885 7.028793 10.102133 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697882 12.930306 2.577881 17 C 5.502528 3.707320 4.733081 12.227381 2.548493 18 C 1.377410 5.985784 7.750072 6.865667 4.442678 19 C 6.853700 5.239610 5.250769 14.227876 3.868017 20 C 6.837828 4.736626 5.279761 13.581414 3.844575 21 C 6.050867 2.198907 1.324127 12.266733 3.605852 22 C 2.315013 6.473065 7.942383 7.775021 4.817371 23 C 7.398135 5.389908 5.500537 14.501208 4.333159 24 C 2.454108 6.699947 8.594404 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718765 4.127126 26 C 3.744473 7.867236 9.648210 4.833093 6.837164 27 C 2.830262 6.520009 8.595228 4.834193 5.618917 28 C 4.879040 8.727459 10.574334 3.510996 7.937363 29 C 4.215602 7.530066 9.619209 3.511841 6.911018 30 C 5.072752 8.581207 10.565708 2.592061 7.974752 31 C 6.467488 9.713001 11.701948 1.163303 9.292480 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959005 2.733402 4.160835 9.456409 2.160460 34 H 4.064227 3.303346 3.920077 11.116373 2.194224 35 H 2.798589 5.290657 7.175677 9.320285 2.832340 36 H 4.064583 5.509798 6.985933 11.067865 2.767950 37 H 3.259604 6.386873 7.987786 10.143520 3.502252 38 H 3.787306 1.919167 4.053385 9.723026 1.934201 39 H 5.276736 3.551238 4.963415 11.527748 2.709451 40 H 7.584708 6.076564 5.807843 15.066013 4.730802 41 H 7.580108 5.311262 5.864849 13.992359 4.714054 42 H 6.404372 3.228132 2.152663 12.874618 4.015817 43 H 3.358992 7.333574 8.684880 7.746746 5.836995 44 H 7.093868 2.103204 2.150176 11.876356 4.960919 45 H 4.108615 8.268894 9.891117 5.633876 7.126039 46 H 2.449198 5.792134 7.950367 5.653489 4.842517 47 H 5.845615 9.669654 11.438332 3.493412 8.914271 48 H 4.844465 7.677799 9.828043 3.495098 7.240493 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451844 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573364 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172382 6.703789 8.343267 6.612475 4.731476 27 C 5.222220 5.834048 7.068986 5.375110 4.122397 28 C 7.364121 7.833531 9.448041 7.687362 5.979005 29 C 6.584771 7.100647 8.339042 6.647899 5.508027 30 C 7.546806 8.012320 9.451809 7.708000 6.309100 31 C 8.921244 9.334591 10.751230 9.014035 7.719610 32 H 1.094241 2.816710 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148918 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940812 6.407419 5.623994 43 H 4.948574 5.465053 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359822 6.873538 8.608875 6.922704 4.862771 46 H 4.569124 5.243217 6.226847 4.610548 3.714439 47 H 8.303687 8.731683 10.430342 8.664091 6.875783 48 H 7.047568 7.537461 8.590385 6.974407 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309820 6.823141 4.539401 4.998121 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806374 1.470258 9.272541 9.174831 25 C 4.909013 4.344960 7.247170 5.582476 5.079245 26 C 9.131680 9.162798 2.511226 10.497569 10.528369 27 C 8.125576 7.591352 2.482171 9.426572 8.962048 28 C 10.328414 10.158292 3.780536 11.686695 11.536700 29 C 9.446775 8.760183 3.762194 10.730757 10.120531 30 C 10.475698 9.983812 4.273635 11.798669 11.357599 31 C 11.821386 11.201801 5.702373 13.129902 12.565842 32 H 2.737750 3.855377 4.307987 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749542 34 H 2.893114 4.123379 4.791474 4.169901 5.118118 35 H 4.555166 3.846195 4.095796 5.573914 4.995639 36 H 3.354997 3.006758 5.346972 4.136713 3.847506 37 H 4.532972 4.634490 4.297235 5.494607 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709085 4.802746 7.097823 4.399687 5.370537 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795696 4.895661 7.950367 6.365758 5.536675 45 H 9.252858 9.552689 2.745430 10.621698 10.892862 46 H 7.366166 6.634773 2.669534 8.621629 7.993172 47 H 11.257994 11.186923 4.656070 12.625309 12.564315 48 H 9.788216 8.844356 4.629661 11.017197 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076291 8.854081 0.000000 24 C 7.812906 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632907 7.936445 0.000000 26 C 8.854145 3.027681 11.109459 1.403571 9.051371 27 C 7.977897 3.776790 9.771467 1.403093 7.746563 28 C 9.890393 4.411200 12.214858 2.425722 9.873893 29 C 9.111302 4.959018 11.006276 2.426447 8.688001 30 C 10.011955 5.219548 12.173842 2.803580 9.712898 31 C 11.236825 6.624657 13.444647 4.232337 10.787666 32 H 4.950061 4.212256 4.841754 5.688401 6.038217 33 H 3.199774 3.826415 6.132547 4.651839 3.870960 34 H 2.647395 4.612496 5.109530 6.054391 4.137541 35 H 6.407853 4.868182 5.731299 4.899208 6.525042 36 H 6.153340 5.780613 4.319319 6.397739 6.581119 37 H 7.009286 4.632293 5.934585 5.357811 7.592442 38 H 3.677856 5.671850 5.127317 5.626449 3.140401 39 H 4.690074 7.285651 3.373301 7.430872 4.281885 40 H 5.052405 8.513984 2.162603 9.986606 6.332229 41 H 5.781123 9.439606 2.145292 9.847983 5.544022 42 H 1.081150 6.945821 5.172673 8.202895 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472394 44 H 3.136139 8.483321 6.223775 8.498373 1.081456 45 H 9.005981 2.731113 11.351990 2.165336 9.430458 46 H 7.377142 4.041456 8.868290 2.147004 7.039483 47 H 10.741308 5.070965 13.204120 3.408790 10.785293 48 H 9.438681 5.900824 11.160648 3.409767 8.788998 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077182 7.520990 8.393963 33 H 5.726920 4.968765 6.830299 6.206189 7.042094 34 H 7.078010 6.518594 8.298436 7.825363 8.634199 35 H 6.239147 4.685552 7.179502 5.872974 7.027565 36 H 7.693916 6.363914 8.753232 7.604936 8.719588 37 H 6.520962 5.546258 7.618156 6.798611 7.744314 38 H 6.947247 5.287096 7.803144 6.362823 7.553246 39 H 8.816962 7.036613 9.704625 8.113028 9.396319 40 H 11.152716 10.249103 12.390747 11.580716 12.592616 41 H 11.227072 9.504565 12.162628 10.585346 11.875638 42 H 9.175499 8.528821 10.292037 9.718065 10.544341 43 H 2.920389 4.323115 4.256625 5.323687 5.300929 44 H 9.611927 8.158337 10.322192 8.977863 10.035291 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359724 3.254420 0.000000 34 H 9.995492 2.607708 1.779207 0.000000 35 H 8.269372 3.059453 4.260704 4.746758 0.000000 36 H 9.998982 2.497796 4.715415 4.528804 1.776171 37 H 9.053536 2.474964 4.853548 4.877972 1.774253 38 H 8.720703 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314897 4.529922 4.582021 3.542637 40 H 13.950590 4.493969 6.149612 4.651046 6.443967 41 H 13.021036 5.801973 6.602777 6.117936 5.556874 42 H 11.815336 4.914416 3.582833 2.547754 6.843737 43 H 6.635425 5.144819 4.667958 5.394808 5.924298 44 H 11.012742 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841910 5.914007 7.086207 6.709218 46 H 4.597525 5.574535 4.499289 6.023890 3.819660 47 H 2.675549 8.954858 7.709784 9.131244 8.201738 48 H 2.676028 8.049927 6.707754 8.356739 6.084906 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939753 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420313 7.186800 4.508975 5.358827 4.694179 43 H 6.815409 5.592008 6.667454 8.346792 9.353489 44 H 7.264908 8.338174 3.664635 4.667073 7.150659 45 H 8.008644 6.741309 7.464024 9.318908 11.187817 46 H 5.527968 4.924960 4.392426 6.023750 9.496641 47 H 9.741279 8.536222 8.827644 10.760009 13.291293 48 H 7.847350 7.205681 6.459286 8.091244 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812579 4.167134 9.292790 0.000000 45 H 11.663411 9.204569 2.256695 10.073636 0.000000 46 H 8.488633 7.991789 4.794800 7.426586 4.297770 47 H 13.212225 11.095360 4.704871 11.240355 2.452714 48 H 10.531461 10.134451 6.345759 8.960454 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797207550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3708. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3708. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3084 373. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000003098 -0.000001999 2 9 0.000000412 -0.000002209 -0.000000448 3 9 -0.000000299 0.000001471 0.000000251 4 8 -0.000000302 0.000001485 0.000000649 5 7 -0.000000002 -0.000000770 0.000002958 6 7 0.000000243 -0.000000231 -0.000001389 7 7 -0.000000232 0.000000297 0.000003920 8 7 -0.000000129 -0.000000919 0.000005483 9 7 -0.000000302 0.000002235 -0.000000609 10 6 -0.000000097 0.000000090 0.000000194 11 6 -0.000000010 -0.000000327 -0.000001635 12 6 0.000000155 -0.000001192 0.000001390 13 6 -0.000000127 0.000000432 0.000000138 14 6 -0.000000116 0.000001050 -0.000002743 15 6 0.000000369 -0.000001071 -0.000001670 16 6 0.000000147 -0.000000673 -0.000000282 17 6 -0.000000267 0.000001980 0.000000689 18 6 0.000000084 -0.000001202 -0.000001780 19 6 0.000000121 -0.000000400 -0.000000059 20 6 -0.000000424 0.000002364 0.000000551 21 6 0.000000418 -0.000002024 0.000003983 22 6 0.000000588 -0.000002783 -0.000002013 23 6 -0.000000217 0.000001151 0.000000238 24 6 0.000000121 -0.000000509 -0.000001377 25 6 0.000000028 0.000000288 0.000004932 26 6 0.000000265 -0.000001376 -0.000001667 27 6 -0.000000193 0.000001079 -0.000000912 28 6 0.000000181 -0.000000647 -0.000001539 29 6 -0.000000214 0.000001787 -0.000000669 30 6 -0.000000020 0.000000945 -0.000001028 31 6 -0.000000536 0.000001547 -0.000000630 32 1 0.000000281 -0.000001299 -0.000001971 33 1 0.000000197 -0.000001442 0.000001417 34 1 0.000000424 -0.000002404 0.000000976 35 1 -0.000000296 0.000002003 -0.000002380 36 1 -0.000000193 0.000001552 -0.000002716 37 1 -0.000000022 0.000000689 -0.000003972 38 1 -0.000000280 0.000001509 0.000001784 39 1 -0.000000560 0.000002900 0.000000788 40 1 0.000000230 -0.000001334 -0.000000387 41 1 -0.000000658 0.000003557 0.000000822 42 1 0.000000417 -0.000002842 0.000003556 43 1 0.000000712 -0.000003762 -0.000002150 44 1 -0.000000385 0.000001295 0.000006036 45 1 0.000000507 -0.000002597 -0.000002046 46 1 -0.000000278 0.000001755 -0.000000700 47 1 0.000000261 -0.000001364 -0.000001654 48 1 -0.000000543 0.000003013 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006036 RMS 0.000001649 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 0.000000044 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 97 DE= -1.68D-11 DEPred=-1.56D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00171 0.00245 0.00348 0.00508 Eigenvalues --- 0.00575 0.00976 0.01287 0.01443 0.01494 Eigenvalues --- 0.01802 0.01895 0.01969 0.02054 0.02066 Eigenvalues --- 0.02124 0.02134 0.02158 0.02160 0.02174 Eigenvalues --- 0.02180 0.02191 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02469 Eigenvalues --- 0.02506 0.02646 0.02914 0.03873 0.04855 Eigenvalues --- 0.04928 0.04974 0.05499 0.05601 0.05686 Eigenvalues --- 0.05858 0.05919 0.06304 0.06741 0.06879 Eigenvalues --- 0.07499 0.08137 0.08652 0.09366 0.12357 Eigenvalues --- 0.14586 0.14985 0.15755 0.15977 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16018 Eigenvalues --- 0.16041 0.16104 0.16139 0.16889 0.17242 Eigenvalues --- 0.18134 0.18736 0.20173 0.21865 0.22030 Eigenvalues --- 0.22686 0.22727 0.23378 0.23756 0.24129 Eigenvalues --- 0.24223 0.24620 0.24878 0.24975 0.25029 Eigenvalues --- 0.25111 0.25668 0.25882 0.26629 0.26877 Eigenvalues --- 0.27416 0.28508 0.29185 0.29685 0.31011 Eigenvalues --- 0.32405 0.32895 0.33625 0.34443 0.34510 Eigenvalues --- 0.34533 0.34565 0.34815 0.35026 0.35391 Eigenvalues --- 0.35399 0.35424 0.35440 0.35497 0.35564 Eigenvalues --- 0.35579 0.35638 0.35740 0.36014 0.36037 Eigenvalues --- 0.36360 0.41330 0.42030 0.42375 0.42401 Eigenvalues --- 0.42991 0.44212 0.45052 0.45530 0.46298 Eigenvalues --- 0.46611 0.47042 0.47401 0.47539 0.47686 Eigenvalues --- 0.47979 0.48816 0.49296 0.50202 0.52113 Eigenvalues --- 0.53052 0.54529 0.55885 0.56687 0.60901 Eigenvalues --- 0.64157 0.66863 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.78584732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43337 0.56663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.042122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716891 2.570072 2 9 0 -3.569141 -1.124049 1.740373 3 9 0 -7.011478 -1.113599 -1.428640 4 8 0 -0.871652 0.275439 -1.264320 5 7 0 -2.122063 2.042585 0.714930 6 7 0 1.547886 -1.021102 0.236549 7 7 0 -1.813699 2.737684 -0.402155 8 7 0 -3.474236 3.765181 0.724606 9 7 0 8.648129 0.957604 -1.666374 10 6 0 -1.559276 -0.214788 -0.140721 11 6 0 -0.888225 -1.566560 0.262675 12 6 0 -1.431726 0.804090 1.016678 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806524 -2.523761 -0.929623 15 6 0 0.476514 -1.386722 0.873045 16 6 0 -3.968857 -0.899539 0.467972 17 6 0 -3.518356 -0.256799 -1.770156 18 6 0 2.650205 -0.972069 1.061016 19 6 0 -5.304776 -1.125911 0.179655 20 6 0 -4.850681 -0.470455 -2.111013 21 6 0 -3.113220 2.666947 1.370253 22 6 0 2.403005 -1.318247 2.367220 23 6 0 -5.723125 -0.901914 -1.123824 24 6 0 3.945438 -0.566072 0.496040 25 6 0 -2.654854 3.758622 -0.352603 26 6 0 5.122839 -0.581204 1.259918 27 6 0 4.015314 -0.150160 -0.842169 28 6 0 6.332340 -0.190408 0.709816 29 6 0 5.219928 0.242366 -1.403893 30 6 0 6.388326 0.225273 -0.629185 31 6 0 7.633874 0.628835 -1.201108 32 1 0 -1.530542 -2.010860 1.029090 33 1 0 -0.372753 1.027408 1.169507 34 1 0 -1.852047 0.410573 1.942024 35 1 0 -0.151251 -2.114460 -1.699844 36 1 0 -1.797564 -2.688145 -1.360256 37 1 0 -0.407133 -3.488994 -0.607527 38 1 0 -1.065084 1.231408 -1.326227 39 1 0 -2.813445 0.072270 -2.525210 40 1 0 -5.990429 -1.464575 0.947121 41 1 0 -5.210741 -0.308468 -3.120712 42 1 0 -3.527638 2.296577 2.297599 43 1 0 3.086166 -1.357602 3.203582 44 1 0 -2.668028 4.520424 -1.120088 45 1 0 5.101832 -0.905840 2.294926 46 1 0 3.106836 -0.138684 -1.433652 47 1 0 7.236265 -0.206942 1.309260 48 1 0 5.262432 0.563452 -2.439299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081769 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720327 3.128544 4.804534 7 N 5.937196 4.752366 6.550035 2.773704 1.351343 8 N 7.162656 4.994534 6.399301 4.786186 2.189932 9 N 9.353059 12.853049 15.797774 9.552655 11.083538 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678127 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655304 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965116 3.836209 6.109235 4.205344 1.342262 22 C 1.712383 6.008092 10.152976 5.143083 5.873798 23 C 7.497421 3.590629 1.340737 4.994266 5.001874 24 C 3.979493 7.637316 11.138140 5.197245 6.608144 25 C 7.079321 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722157 12.439993 6.560452 7.724628 27 C 4.975927 8.071056 11.084327 4.923595 6.700753 28 C 6.078851 9.998652 13.545580 7.484098 8.744325 29 C 6.293704 9.434046 12.306361 6.093268 7.850798 30 C 6.767360 10.324079 13.490235 7.287879 8.805452 31 C 8.192129 11.714625 14.750395 8.513099 10.042320 32 H 2.768075 2.334147 6.073399 3.304698 4.108407 33 H 3.279252 3.895067 7.443584 2.595742 2.072995 34 H 3.419293 2.311739 6.348560 3.355605 2.059644 35 H 4.382080 4.949543 6.938154 2.533826 5.195793 36 H 4.783436 3.898561 5.446904 3.106340 5.176051 37 H 3.817933 4.593897 7.066406 3.849430 5.940391 38 H 5.212332 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937722 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872049 3.465964 6.136066 4.881243 2.131899 43 H 2.446990 6.818257 11.112130 6.188158 6.699277 44 H 8.012788 6.391738 7.120602 4.611688 3.131302 45 H 4.435237 8.691427 12.674398 7.053096 7.960795 46 H 4.906617 7.457482 10.165174 4.003566 6.059350 47 H 6.777928 10.852822 14.536722 8.520230 9.643231 48 H 7.117244 9.915341 12.429110 6.252240 8.165032 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687225 12.670872 0.000000 10 C 3.232171 2.974923 4.500669 10.387167 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580225 2.428534 3.609047 10.431960 1.547242 13 C 4.673630 3.425573 4.414790 11.831376 1.535104 14 C 3.026745 5.382883 7.028795 10.102137 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697886 12.930303 2.577881 17 C 5.502529 3.707318 4.733086 12.227383 2.548493 18 C 1.377410 5.985781 7.750064 6.865667 4.442677 19 C 6.853699 5.239607 5.250774 14.227874 3.868017 20 C 6.837830 4.736624 5.279768 13.581418 3.844575 21 C 6.050859 2.198907 1.324127 12.266714 3.605853 22 C 2.315013 6.473068 7.942380 7.775021 4.817371 23 C 7.398136 5.389906 5.500543 14.501210 4.333159 24 C 2.454108 6.699941 8.594391 5.395640 5.552544 25 C 6.391860 1.323749 1.353444 11.718750 4.127126 26 C 3.744474 7.867214 9.648177 4.833092 6.837157 27 C 2.830261 6.520019 8.595234 4.834193 5.618921 28 C 4.879040 8.727437 10.574301 3.510996 7.937356 29 C 4.215601 7.530073 9.619211 3.511841 6.911020 30 C 5.072751 8.581198 10.565691 2.592061 7.974750 31 C 6.467488 9.712991 11.701929 1.163303 9.292477 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958996 2.733403 4.160834 9.456395 2.160460 34 H 4.064219 3.303346 3.920077 11.116360 2.194224 35 H 2.798591 5.290655 7.175679 9.320288 2.832341 36 H 4.064585 5.509795 6.985936 11.067868 2.767949 37 H 3.259609 6.386871 7.987788 10.143528 3.502252 38 H 3.787305 1.919166 4.053386 9.723023 1.934201 39 H 5.276739 3.551237 4.963420 11.527753 2.709451 40 H 7.584706 6.076562 5.807848 15.066011 4.730802 41 H 7.580110 5.311260 5.864856 13.992366 4.714054 42 H 6.404362 3.228132 2.152663 12.874596 4.015820 43 H 3.358992 7.333580 8.684879 7.746747 5.836996 44 H 7.093863 2.103204 2.150176 11.876342 4.960919 45 H 4.108617 8.268862 9.891071 5.633875 7.126029 46 H 2.449195 5.792162 7.950394 5.653489 4.842527 47 H 5.845616 9.669623 11.438288 3.493412 8.914261 48 H 4.844463 7.677816 9.828059 3.495098 7.240498 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632319 6.128109 5.437429 22 C 3.914456 4.586223 6.197325 4.756418 2.438978 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573355 7.050611 5.333498 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703769 8.343261 6.612486 4.731476 27 C 5.222219 5.834051 7.068990 5.375105 4.122397 28 C 7.364122 7.833512 9.448036 7.687371 5.979006 29 C 6.584770 7.100647 8.339046 6.647895 5.508026 30 C 7.546806 8.012309 9.451808 7.708004 6.309100 31 C 8.921244 9.334580 10.751229 9.014038 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236720 3.129725 35 H 2.166750 4.187726 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148917 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359825 6.873510 8.608867 6.922720 4.862773 46 H 4.569121 5.243232 6.226856 4.610534 3.714437 47 H 8.303689 8.731658 10.430334 8.664105 6.875784 48 H 7.047567 7.537468 8.590391 6.974398 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823132 4.539407 4.998127 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272539 9.174834 25 C 4.909013 4.344962 7.247166 5.582476 5.079247 26 C 9.131673 9.162797 2.511226 10.497563 10.528369 27 C 8.125579 7.591359 2.482171 9.426574 8.962055 28 C 10.328408 10.158291 3.780536 11.686689 11.536701 29 C 9.446776 8.760190 3.762194 10.730759 10.120538 30 C 10.475695 9.983815 4.273635 11.798667 11.357602 31 C 11.821383 11.201803 5.702373 13.129901 12.565845 32 H 2.737748 3.855374 4.307987 3.968566 4.822491 33 H 4.139714 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995644 36 H 3.355002 3.006757 5.346973 4.136718 3.847507 37 H 4.532974 4.634490 4.297239 5.494609 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802753 7.097811 4.399696 5.370546 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795696 4.895662 7.950364 6.365757 5.536676 45 H 9.252847 9.552685 2.745431 10.621689 10.892859 46 H 7.366173 6.634784 2.669534 8.621635 7.993183 47 H 11.257984 11.186919 4.656070 12.625301 12.564313 48 H 9.788220 8.844366 4.629661 11.017202 10.171125 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076297 8.854079 0.000000 24 C 7.812893 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632909 7.936436 0.000000 26 C 8.854113 3.027681 11.109456 1.403571 9.051343 27 C 7.977901 3.776791 9.771472 1.403093 7.746573 28 C 9.890361 4.411200 12.214856 2.425722 9.873866 29 C 9.111302 4.959019 11.006281 2.426447 8.688007 30 C 10.011937 5.219548 12.173843 2.803580 9.712886 31 C 11.236806 6.624657 13.444649 4.232337 10.787652 32 H 4.950064 4.212255 4.841751 5.688401 6.038217 33 H 3.199772 3.826415 6.132547 4.651828 3.870960 34 H 2.647395 4.612491 5.109530 6.054381 4.137541 35 H 6.407855 4.868181 5.731305 4.899211 6.525042 36 H 6.153344 5.780612 4.319323 6.397742 6.581118 37 H 7.009289 4.632293 5.934587 5.357817 7.592442 38 H 3.677858 5.671855 5.127316 5.626448 3.140401 39 H 4.690080 7.285654 3.373301 7.430876 4.281887 40 H 5.052411 8.513979 2.162603 9.986603 6.332230 41 H 5.781129 9.439606 2.145292 9.847987 5.544024 42 H 1.081150 6.945814 5.172682 8.202879 3.150063 43 H 7.615147 1.080629 9.825360 2.948839 8.472397 44 H 3.136140 8.483323 6.223775 8.498366 1.081456 45 H 9.005936 2.731112 11.351985 2.165336 9.430418 46 H 7.377164 4.041457 8.868299 2.147003 7.039512 47 H 10.741266 5.070965 13.204116 3.408790 10.785255 48 H 9.438692 5.900825 11.160655 3.409767 8.789017 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141688 8.077183 7.520989 8.393964 33 H 5.726896 4.968767 6.830276 6.206188 7.042081 34 H 7.077989 6.518595 8.298416 7.825362 8.634188 35 H 6.239158 4.685546 7.179511 5.872970 7.027569 36 H 7.693926 6.363909 8.753241 7.604932 8.719591 37 H 6.520981 5.546252 7.618173 6.798607 7.744321 38 H 6.947237 5.287107 7.803135 6.362831 7.553244 39 H 8.816962 7.036622 9.704626 8.113036 9.396324 40 H 11.152709 10.249105 12.390741 11.580717 12.592613 41 H 11.227073 9.504573 12.162631 10.585354 11.875644 42 H 9.175465 8.528822 10.292002 9.718062 10.544321 43 H 2.920387 4.323117 4.256625 5.323689 5.300930 44 H 9.611901 8.158349 10.322166 8.977871 10.035280 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359710 3.254422 0.000000 34 H 9.995479 2.607710 1.779207 0.000000 35 H 8.269375 3.059453 4.260701 4.746757 0.000000 36 H 9.998985 2.497797 4.715413 4.528805 1.776171 37 H 9.053543 2.474963 4.853547 4.877972 1.774253 38 H 8.720701 4.034410 2.598005 3.460426 3.488483 39 H 10.545590 4.314894 4.529923 4.582021 3.542640 40 H 13.950587 4.493967 6.149611 4.651045 6.443972 41 H 13.021042 5.801969 6.602777 6.117936 5.556880 42 H 11.815314 4.914419 3.582831 2.547754 6.843741 43 H 6.635426 5.144818 4.667961 5.394805 5.924296 44 H 11.012729 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841914 5.913974 7.086177 6.709234 46 H 4.597525 5.574532 4.499306 6.023902 3.819644 47 H 2.675549 8.954860 7.709754 9.131217 8.201751 48 H 2.676028 8.049925 6.707760 8.356744 6.084896 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358834 4.694188 43 H 6.815408 5.592005 6.667460 8.346796 9.353483 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008660 6.741336 7.464009 9.318906 11.187807 46 H 5.527954 4.924940 4.392450 6.023763 9.496647 47 H 9.741291 8.536245 8.827630 10.760008 13.291284 48 H 7.847341 7.205669 6.459300 8.091256 11.925083 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610272 0.000000 44 H 5.812580 4.167134 9.292796 0.000000 45 H 11.663410 9.204522 2.256691 10.073598 0.000000 46 H 8.488644 7.991807 4.794802 7.426619 4.297770 47 H 13.212226 11.095316 4.704870 11.240317 2.452713 48 H 10.531472 10.134458 6.345762 8.960476 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798138009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000623 -0.000003050 -0.000002155 2 9 0.000000388 -0.000002211 -0.000000486 3 9 -0.000000258 0.000001484 0.000000255 4 8 -0.000000299 0.000001457 0.000000608 5 7 0.000000136 -0.000000988 0.000002982 6 7 -0.000000008 -0.000000313 -0.000001460 7 7 -0.000000135 0.000000439 0.000003735 8 7 0.000000086 -0.000000990 0.000005271 9 7 -0.000000381 0.000002207 -0.000000572 10 6 0.000000030 0.000000106 0.000000187 11 6 0.000000171 -0.000000396 -0.000001550 12 6 0.000000208 -0.000001308 0.000001349 13 6 -0.000000057 0.000000462 0.000000223 14 6 -0.000000125 0.000001074 -0.000002736 15 6 0.000000125 -0.000001029 -0.000001651 16 6 0.000000136 -0.000000699 -0.000000074 17 6 -0.000000404 0.000001998 0.000000479 18 6 0.000000362 -0.000001199 -0.000001518 19 6 0.000000021 -0.000000395 -0.000000161 20 6 -0.000000425 0.000002354 0.000000569 21 6 0.000000149 -0.000001664 0.000003911 22 6 0.000000522 -0.000002791 -0.000001959 23 6 -0.000000199 0.000001140 0.000000257 24 6 0.000000110 -0.000000500 -0.000001423 25 6 -0.000000246 0.000000301 0.000005255 26 6 0.000000303 -0.000001383 -0.000001666 27 6 -0.000000154 0.000001100 -0.000000916 28 6 0.000000154 -0.000000682 -0.000001490 29 6 -0.000000290 0.000001808 -0.000000690 30 6 -0.000000127 0.000000913 -0.000000965 31 6 -0.000000272 0.000001634 -0.000000756 32 1 0.000000285 -0.000001312 -0.000001970 33 1 0.000000225 -0.000001435 0.000001411 34 1 0.000000396 -0.000002393 0.000000981 35 1 -0.000000300 0.000001995 -0.000002388 36 1 -0.000000216 0.000001539 -0.000002735 37 1 -0.000000023 0.000000683 -0.000003981 38 1 -0.000000318 0.000001534 0.000001809 39 1 -0.000000521 0.000002920 0.000000783 40 1 0.000000255 -0.000001329 -0.000000375 41 1 -0.000000642 0.000003551 0.000000846 42 1 0.000000412 -0.000002887 0.000003620 43 1 0.000000719 -0.000003766 -0.000002175 44 1 -0.000000361 0.000001216 0.000006086 45 1 0.000000509 -0.000002633 -0.000002050 46 1 -0.000000312 0.000001786 -0.000000724 47 1 0.000000280 -0.000001394 -0.000001669 48 1 -0.000000532 0.000003045 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001649 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 0.000000020 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 98 DE= 4.46D-11 DEPred=-1.04D-11 R=-4.28D+00 Trust test=-4.28D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00225 0.00261 0.00338 0.00505 Eigenvalues --- 0.00576 0.00975 0.01285 0.01450 0.01488 Eigenvalues --- 0.01802 0.01909 0.01972 0.02054 0.02066 Eigenvalues --- 0.02124 0.02133 0.02156 0.02163 0.02174 Eigenvalues --- 0.02180 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02297 0.02462 Eigenvalues --- 0.02505 0.02647 0.02907 0.03877 0.04836 Eigenvalues --- 0.04882 0.04937 0.05495 0.05594 0.05685 Eigenvalues --- 0.05843 0.05913 0.06280 0.06734 0.06867 Eigenvalues --- 0.07492 0.08123 0.08646 0.09359 0.12348 Eigenvalues --- 0.14227 0.14844 0.15753 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16024 Eigenvalues --- 0.16042 0.16107 0.16138 0.16932 0.17276 Eigenvalues --- 0.18101 0.18730 0.20210 0.21607 0.22015 Eigenvalues --- 0.22572 0.22722 0.23393 0.23735 0.24149 Eigenvalues --- 0.24191 0.24625 0.24859 0.24983 0.25025 Eigenvalues --- 0.25110 0.25675 0.25878 0.26567 0.26879 Eigenvalues --- 0.27401 0.28453 0.29267 0.29726 0.30789 Eigenvalues --- 0.32221 0.32843 0.33746 0.34442 0.34507 Eigenvalues --- 0.34533 0.34560 0.34823 0.35034 0.35390 Eigenvalues --- 0.35395 0.35416 0.35434 0.35491 0.35552 Eigenvalues --- 0.35571 0.35633 0.35737 0.36003 0.36032 Eigenvalues --- 0.36376 0.41322 0.42024 0.42150 0.42384 Eigenvalues --- 0.42981 0.43977 0.44929 0.45514 0.46301 Eigenvalues --- 0.46623 0.47088 0.47363 0.47545 0.47789 Eigenvalues --- 0.48008 0.48815 0.49309 0.50225 0.52076 Eigenvalues --- 0.53069 0.54520 0.55878 0.56729 0.61064 Eigenvalues --- 0.64205 0.66880 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.54435351D-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: 0.70389 0.29611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 -0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 0.00000 -0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 -0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 -0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 -0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 -0.00000 0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40044 -0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 -0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 -0.00000 -0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 -0.00000 -0.00000 -0.00000 1.10346 D12 -3.12112 -0.00000 -0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 -0.00000 -0.00000 -0.00000 -0.00001 2.12440 D14 -2.07224 -0.00000 -0.00000 -0.00000 -0.00001 -2.07225 D15 -0.01364 -0.00000 -0.00000 -0.00000 -0.00001 -0.01364 D16 -0.00409 0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11442 D19 0.03409 0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 0.00000 -0.00000 0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 0.00000 -0.00000 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-0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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 0.000010 0.000004 NO Predicted change in Energy=-1.455846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716873 2.570079 2 9 0 -3.569144 -1.124054 1.740370 3 9 0 -7.011472 -1.113607 -1.428653 4 8 0 -0.871650 0.275446 -1.264313 5 7 0 -2.122072 2.042587 0.714935 6 7 0 1.547888 -1.021099 0.236551 7 7 0 -1.813704 2.737689 -0.402146 8 7 0 -3.474254 3.765176 0.724606 9 7 0 8.648134 0.957582 -1.666385 10 6 0 -1.559277 -0.214784 -0.140717 11 6 0 -0.888223 -1.566556 0.262679 12 6 0 -1.431732 0.804093 1.016684 13 6 0 -3.037258 -0.461098 -0.474549 14 6 0 -0.806521 -2.523756 -0.929619 15 6 0 0.476516 -1.386714 0.873049 16 6 0 -3.968857 -0.899543 0.467969 17 6 0 -3.518352 -0.256796 -1.770156 18 6 0 2.650207 -0.972063 1.061018 19 6 0 -5.304775 -1.125917 0.179647 20 6 0 -4.850675 -0.470455 -2.111018 21 6 0 -3.113236 2.666942 1.370254 22 6 0 2.403007 -1.318232 2.367224 23 6 0 -5.723121 -0.901919 -1.123832 24 6 0 3.945441 -0.566071 0.496039 25 6 0 -2.654865 3.758623 -0.352597 26 6 0 5.122844 -0.581210 1.259914 27 6 0 4.015316 -0.150159 -0.842170 28 6 0 6.332345 -0.190420 0.709809 29 6 0 5.219930 0.242362 -1.403897 30 6 0 6.388330 0.225262 -0.629191 31 6 0 7.633879 0.628818 -1.201117 32 1 0 -1.530539 -2.010856 1.029094 33 1 0 -0.372761 1.027414 1.169517 34 1 0 -1.852055 0.410573 1.942029 35 1 0 -0.151249 -2.114453 -1.699840 36 1 0 -1.797560 -2.688143 -1.360250 37 1 0 -0.407126 -3.488988 -0.607523 38 1 0 -1.065084 1.231415 -1.326219 39 1 0 -2.813439 0.072276 -2.525208 40 1 0 -5.990429 -1.464585 0.947110 41 1 0 -5.210733 -0.308467 -3.120717 42 1 0 -3.527659 2.296568 2.297596 43 1 0 3.086168 -1.357582 3.203586 44 1 0 -2.668037 4.520427 -1.120080 45 1 0 5.101837 -0.905848 2.294922 46 1 0 3.106837 -0.138678 -1.433651 47 1 0 7.236272 -0.206960 1.309251 48 1 0 5.262433 0.563449 -2.439302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334425 8.720327 3.128544 4.804542 7 N 5.937187 4.752369 6.550037 2.773705 1.351343 8 N 7.162650 4.994532 6.399294 4.786184 2.189932 9 N 9.353059 12.853058 15.797773 9.552658 11.083558 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678121 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382709 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024673 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400787 5.655310 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836207 6.109228 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143078 5.873798 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637322 11.138140 5.197245 6.608155 25 C 7.079314 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722166 12.439994 6.560453 7.724643 27 C 4.975927 8.071061 11.084325 4.923595 6.700764 28 C 6.078851 9.998661 13.545581 7.484100 8.744342 29 C 6.293704 9.434052 12.306359 6.093270 7.850813 30 C 6.767360 10.324087 13.490234 7.287881 8.805469 31 C 8.192129 11.714633 14.750394 8.513101 10.042339 32 H 2.768076 2.334147 6.073402 3.304698 4.108407 33 H 3.279243 3.895068 7.443584 2.595742 2.072995 34 H 3.419289 2.311741 6.348560 3.355605 2.059644 35 H 4.382084 4.949540 6.938148 2.533827 5.195793 36 H 4.783439 3.898555 5.446900 3.106344 5.176051 37 H 3.817939 4.593895 7.066405 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457060 42 H 5.872047 3.465959 6.136055 4.881241 2.131899 43 H 2.446990 6.818263 11.112133 6.188153 6.699275 44 H 8.012780 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691436 12.674401 7.053096 7.960809 46 H 4.906617 7.457486 10.165170 4.003565 6.059358 47 H 6.777928 10.852831 14.536724 8.520232 9.643250 48 H 7.117244 9.915346 12.429106 6.252242 8.165046 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687242 12.670901 0.000000 10 C 3.232174 2.974925 4.500667 10.387173 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431976 1.547241 13 C 4.673631 3.425575 4.414786 11.831379 1.535104 14 C 3.026742 5.382885 7.028793 10.102131 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697882 12.930308 2.577881 17 C 5.502529 3.707320 4.733080 12.227382 2.548493 18 C 1.377410 5.985784 7.750073 6.865667 4.442679 19 C 6.853701 5.239610 5.250769 14.227877 3.868017 20 C 6.837829 4.736626 5.279760 13.581416 3.844575 21 C 6.050868 2.198907 1.324127 12.266741 3.605851 22 C 2.315013 6.473064 7.942381 7.775021 4.817370 23 C 7.398136 5.389908 5.500536 14.501210 4.333159 24 C 2.454108 6.699949 8.594406 5.395640 5.552547 25 C 6.391867 1.323749 1.353444 11.718774 4.127126 26 C 3.744474 7.867225 9.648197 4.833092 6.837161 27 C 2.830261 6.520028 8.595248 4.834193 5.618924 28 C 4.879040 8.727451 10.574325 3.510996 7.937360 29 C 4.215602 7.530085 9.619230 3.511840 6.911024 30 C 5.072752 8.581212 10.565714 2.592061 7.974754 31 C 6.467488 9.713008 11.701956 1.163303 9.292482 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959007 2.733402 4.160835 9.456414 2.160460 34 H 4.064228 3.303346 3.920077 11.116377 2.194224 35 H 2.798589 5.290657 7.175677 9.320283 2.832340 36 H 4.064583 5.509798 6.985933 11.067862 2.767950 37 H 3.259603 6.386873 7.987786 10.143516 3.502252 38 H 3.787307 1.919167 4.053385 9.723030 1.934201 39 H 5.276737 3.551237 4.963414 11.527750 2.709451 40 H 7.584708 6.076564 5.807844 15.066015 4.730802 41 H 7.580108 5.311261 5.864848 13.992361 4.714054 42 H 6.404373 3.228132 2.152663 12.874625 4.015817 43 H 3.358992 7.333573 8.684879 7.746747 5.836995 44 H 7.093869 2.103204 2.150176 11.876365 4.960919 45 H 4.108616 8.268872 9.891092 5.633875 7.126033 46 H 2.449196 5.792168 7.950403 5.653488 4.842529 47 H 5.845616 9.669638 11.438314 3.493412 8.914266 48 H 4.844464 7.677828 9.828076 3.495098 7.240502 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451845 5.913232 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437431 22 C 3.914456 4.586223 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531313 24 C 4.941632 5.573366 7.050613 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703782 8.343264 6.612481 4.731476 27 C 5.222219 5.834061 7.068991 5.375102 4.122397 28 C 7.364121 7.833526 9.448039 7.687365 5.979005 29 C 6.584770 7.100660 8.339047 6.647891 5.508026 30 C 7.546806 8.012323 9.451811 7.707998 6.309100 31 C 8.921244 9.334595 10.751232 9.014032 7.719610 32 H 1.094241 2.816710 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712856 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940812 6.407420 5.623994 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359824 6.873523 8.608870 6.922715 4.862772 46 H 4.569122 5.243240 6.226856 4.610533 3.714438 47 H 8.303688 8.731673 10.430338 8.664098 6.875783 48 H 7.047567 7.537480 8.590392 6.974395 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309819 6.823141 4.539401 4.998120 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806375 1.470258 9.272541 9.174832 25 C 4.909013 4.344960 7.247170 5.582476 5.079244 26 C 9.131678 9.162796 2.511226 10.497567 10.528368 27 C 8.125581 7.591356 2.482171 9.426575 8.962052 28 C 10.328413 10.158291 3.780536 11.686693 11.536700 29 C 9.446779 8.760188 3.762194 10.730761 10.120535 30 C 10.475699 9.983814 4.273635 11.798670 11.357600 31 C 11.821388 11.201802 5.702373 13.129904 12.565843 32 H 2.737750 3.855377 4.307987 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749542 34 H 2.893114 4.123378 4.791474 4.169901 5.118117 35 H 4.555166 3.846195 4.095797 5.573913 4.995639 36 H 3.354997 3.006758 5.346972 4.136713 3.847506 37 H 4.532972 4.634491 4.297235 5.494607 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709085 4.802745 7.097824 4.399687 5.370536 43 H 7.580685 8.340835 2.220200 8.922208 9.592992 44 H 5.795697 4.895661 7.950368 6.365758 5.536675 45 H 9.252853 9.552685 2.745431 10.621695 10.892859 46 H 7.366174 6.634781 2.669534 8.621635 7.993178 47 H 11.257990 11.186920 4.656070 12.625306 12.564313 48 H 9.788222 8.844363 4.629661 11.017203 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076291 8.854081 0.000000 24 C 7.812908 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632907 7.936447 0.000000 26 C 8.854133 3.027681 11.109458 1.403571 9.051358 27 C 7.977915 3.776791 9.771471 1.403093 7.746584 28 C 9.890385 4.411200 12.214857 2.425722 9.873884 29 C 9.111321 4.959018 11.006279 2.426447 8.688021 30 C 10.011960 5.219548 12.173843 2.803580 9.712904 31 C 11.236831 6.624657 13.444648 4.232337 10.787674 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826414 6.132547 4.651841 3.870960 34 H 2.647395 4.612495 5.109530 6.054393 4.137541 35 H 6.407853 4.868182 5.731299 4.899208 6.525042 36 H 6.153340 5.780613 4.319319 6.397739 6.581119 37 H 7.009287 4.632294 5.934585 5.357810 7.592442 38 H 3.677856 5.671849 5.127317 5.626450 3.140401 39 H 4.690073 7.285651 3.373301 7.430873 4.281884 40 H 5.052406 8.513983 2.162603 9.986606 6.332230 41 H 5.781122 9.439605 2.145292 9.847984 5.544021 42 H 1.081150 6.945820 5.172672 8.202897 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472393 44 H 3.136140 8.483319 6.223775 8.498375 1.081456 45 H 9.005957 2.731112 11.351987 2.165336 9.430433 46 H 7.377173 4.041457 8.868296 2.147004 7.039519 47 H 10.741292 5.070965 13.204118 3.408789 10.785275 48 H 9.438710 5.900825 11.160653 3.409767 8.789032 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809160 6.141688 8.077182 7.520988 8.393963 33 H 5.726911 4.968781 6.830293 6.206203 7.042098 34 H 7.078003 6.518606 8.298431 7.825375 8.634203 35 H 6.239153 4.685543 7.179506 5.872966 7.027564 36 H 7.693921 6.363907 8.753236 7.604929 8.719586 37 H 6.520971 5.546245 7.618162 6.798599 7.744311 38 H 6.947240 5.287109 7.803140 6.362835 7.553250 39 H 8.816960 7.036618 9.704624 8.113033 9.396321 40 H 11.152714 10.249107 12.390746 11.580720 12.592617 41 H 11.227071 9.504568 12.162628 10.585349 11.875640 42 H 9.175488 8.528838 10.292029 9.718082 10.544346 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611914 8.158358 10.322182 8.977885 10.035297 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359729 3.254420 0.000000 34 H 9.995496 2.607708 1.779207 0.000000 35 H 8.269370 3.059453 4.260705 4.746758 0.000000 36 H 9.998980 2.497796 4.715415 4.528804 1.776171 37 H 9.053532 2.474964 4.853549 4.877972 1.774253 38 H 8.720707 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314897 4.529922 4.582020 3.542637 40 H 13.950591 4.493969 6.149612 4.651046 6.443966 41 H 13.021037 5.801973 6.602776 6.117935 5.556874 42 H 11.815342 4.914416 3.582833 2.547754 6.843737 43 H 6.635426 5.144819 4.667958 5.394807 5.924298 44 H 11.012749 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841913 5.913988 7.086192 6.709229 46 H 4.597524 5.574533 4.499317 6.023910 3.819642 47 H 2.675549 8.954859 7.709772 9.131234 8.201745 48 H 2.676028 8.049925 6.707775 8.356756 6.084893 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163709 4.706427 2.416179 0.000000 40 H 4.939753 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420313 7.186800 4.508975 5.358826 4.694180 43 H 6.815409 5.592008 6.667453 8.346792 9.353489 44 H 7.264908 8.338174 3.664635 4.667073 7.150660 45 H 8.008654 6.741326 7.464012 9.318904 11.187813 46 H 5.527954 4.924937 4.392450 6.023759 9.496647 47 H 9.741285 8.536233 8.827635 10.760007 13.291290 48 H 7.847338 7.205662 6.459305 8.091252 11.925084 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812578 4.167134 9.292790 0.000000 45 H 11.663409 9.204546 2.256692 10.073611 0.000000 46 H 8.488638 7.991818 4.794802 7.426624 4.297770 47 H 13.212223 11.095345 4.704870 11.240336 2.452713 48 H 10.531466 10.134477 6.345761 8.960490 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796259720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3498 3322. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1625 757. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000590 -0.000003082 -0.000002109 2 9 0.000000412 -0.000002201 -0.000000493 3 9 -0.000000258 0.000001479 0.000000264 4 8 -0.000000270 0.000001457 0.000000616 5 7 0.000000105 -0.000000969 0.000002996 6 7 0.000000131 -0.000000220 -0.000001449 7 7 -0.000000184 0.000000398 0.000003739 8 7 0.000000068 -0.000000982 0.000005327 9 7 -0.000000390 0.000002214 -0.000000567 10 6 -0.000000016 0.000000089 0.000000172 11 6 0.000000085 -0.000000338 -0.000001581 12 6 0.000000180 -0.000001279 0.000001386 13 6 -0.000000084 0.000000455 0.000000195 14 6 -0.000000114 0.000001062 -0.000002738 15 6 0.000000225 -0.000001093 -0.000001614 16 6 0.000000105 -0.000000711 -0.000000114 17 6 -0.000000363 0.000001983 0.000000543 18 6 0.000000234 -0.000001228 -0.000001630 19 6 0.000000099 -0.000000390 -0.000000101 20 6 -0.000000436 0.000002354 0.000000570 21 6 0.000000215 -0.000001745 0.000003975 22 6 0.000000554 -0.000002783 -0.000001996 23 6 -0.000000230 0.000001159 0.000000215 24 6 0.000000120 -0.000000506 -0.000001403 25 6 -0.000000190 0.000000333 0.000005153 26 6 0.000000244 -0.000001391 -0.000001668 27 6 -0.000000188 0.000001082 -0.000000890 28 6 0.000000155 -0.000000720 -0.000001356 29 6 -0.000000396 0.000001799 -0.000000760 30 6 -0.000000184 0.000000901 -0.000000952 31 6 -0.000000121 0.000001676 -0.000000821 32 1 0.000000268 -0.000001292 -0.000001975 33 1 0.000000217 -0.000001430 0.000001411 34 1 0.000000403 -0.000002404 0.000000987 35 1 -0.000000294 0.000002002 -0.000002388 36 1 -0.000000209 0.000001549 -0.000002725 37 1 -0.000000026 0.000000689 -0.000003971 38 1 -0.000000306 0.000001528 0.000001808 39 1 -0.000000533 0.000002901 0.000000782 40 1 0.000000235 -0.000001327 -0.000000384 41 1 -0.000000646 0.000003551 0.000000834 42 1 0.000000427 -0.000002875 0.000003598 43 1 0.000000708 -0.000003764 -0.000002166 44 1 -0.000000363 0.000001229 0.000006066 45 1 0.000000520 -0.000002614 -0.000002061 46 1 -0.000000284 0.000001775 -0.000000713 47 1 0.000000302 -0.000001371 -0.000001666 48 1 -0.000000516 0.000003049 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001649 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 0.000000018 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 99 DE= -4.55D-13 DEPred=-1.46D-12 R= 3.12D-01 Trust test= 3.12D-01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00218 0.00252 0.00342 0.00512 Eigenvalues --- 0.00576 0.00976 0.01291 0.01444 0.01493 Eigenvalues --- 0.01801 0.01889 0.01976 0.02054 0.02067 Eigenvalues --- 0.02124 0.02134 0.02158 0.02162 0.02174 Eigenvalues --- 0.02179 0.02191 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02469 Eigenvalues --- 0.02506 0.02641 0.02919 0.03876 0.04848 Eigenvalues --- 0.04886 0.04946 0.05497 0.05597 0.05685 Eigenvalues --- 0.05845 0.05912 0.06303 0.06739 0.06876 Eigenvalues --- 0.07489 0.08131 0.08641 0.09361 0.12353 Eigenvalues --- 0.14440 0.14926 0.15753 0.15976 0.16001 Eigenvalues --- 0.16001 0.16004 0.16007 0.16008 0.16024 Eigenvalues --- 0.16041 0.16107 0.16140 0.16891 0.17255 Eigenvalues --- 0.18132 0.18768 0.20118 0.21752 0.22023 Eigenvalues --- 0.22633 0.22717 0.23385 0.23752 0.24140 Eigenvalues --- 0.24189 0.24606 0.24851 0.24977 0.25021 Eigenvalues --- 0.25114 0.25673 0.25880 0.26629 0.26900 Eigenvalues --- 0.27404 0.28480 0.29178 0.29678 0.30950 Eigenvalues --- 0.32343 0.32854 0.33653 0.34443 0.34514 Eigenvalues --- 0.34532 0.34563 0.34817 0.35005 0.35389 Eigenvalues --- 0.35394 0.35413 0.35437 0.35495 0.35562 Eigenvalues --- 0.35575 0.35637 0.35734 0.35997 0.36032 Eigenvalues --- 0.36372 0.41270 0.41980 0.42311 0.42382 Eigenvalues --- 0.42987 0.44121 0.44968 0.45514 0.46309 Eigenvalues --- 0.46623 0.47084 0.47377 0.47543 0.47747 Eigenvalues --- 0.47984 0.48799 0.49265 0.50290 0.52077 Eigenvalues --- 0.53052 0.54585 0.55878 0.56701 0.60978 Eigenvalues --- 0.64180 0.66861 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.92789750D-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: 0.79238 0.20762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.950500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716898 2.570072 2 9 0 -3.569140 -1.124045 1.740376 3 9 0 -7.011480 -1.113597 -1.428634 4 8 0 -0.871652 0.275433 -1.264324 5 7 0 -2.122058 2.042585 0.714924 6 7 0 1.547884 -1.021103 0.236550 7 7 0 -1.813695 2.737681 -0.402163 8 7 0 -3.474229 3.765184 0.724599 9 7 0 8.648125 0.957617 -1.666369 10 6 0 -1.559276 -0.214791 -0.140723 11 6 0 -0.888226 -1.566563 0.262675 12 6 0 -1.431722 0.804090 1.016675 13 6 0 -3.037260 -0.461100 -0.474549 14 6 0 -0.806526 -2.523765 -0.929622 15 6 0 0.476513 -1.386725 0.873045 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518358 -0.256802 -1.770155 18 6 0 2.650204 -0.972072 1.061017 19 6 0 -5.304777 -1.125907 0.179660 20 6 0 -4.850683 -0.470457 -2.111011 21 6 0 -3.113213 2.666950 1.370248 22 6 0 2.403005 -1.318253 2.367220 23 6 0 -5.723127 -0.901913 -1.123820 24 6 0 3.945436 -0.566072 0.496041 25 6 0 -2.654848 3.758621 -0.352612 26 6 0 5.122839 -0.581214 1.259916 27 6 0 4.015310 -0.150147 -0.842164 28 6 0 6.332340 -0.190416 0.709815 29 6 0 5.219923 0.242382 -1.403887 30 6 0 6.388323 0.225280 -0.629182 31 6 0 7.633870 0.628845 -1.201104 32 1 0 -1.530543 -2.010861 1.029090 33 1 0 -0.372750 1.027406 1.169502 34 1 0 -1.852043 0.410575 1.942022 35 1 0 -0.151252 -2.114466 -1.699843 36 1 0 -1.797566 -2.688149 -1.360254 37 1 0 -0.407136 -3.488998 -0.607524 38 1 0 -1.065083 1.231403 -1.326232 39 1 0 -2.813446 0.072264 -2.525211 40 1 0 -5.990430 -1.464569 0.947126 41 1 0 -5.210743 -0.308472 -3.120709 42 1 0 -3.527630 2.296583 2.297595 43 1 0 3.086166 -1.357609 3.203582 44 1 0 -2.668021 4.520421 -1.120098 45 1 0 5.101834 -0.905862 2.294921 46 1 0 3.106831 -0.138663 -1.433644 47 1 0 7.236266 -0.206957 1.309256 48 1 0 5.262425 0.563479 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081772 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334419 8.720327 3.128544 4.804530 7 N 5.937200 4.752366 6.550035 2.773703 1.351343 8 N 7.162660 4.994534 6.399302 4.786186 2.189932 9 N 9.353059 12.853046 15.797774 9.552653 11.083526 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382714 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024676 4.305548 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258184 9.978303 4.400790 5.655301 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965120 3.836210 6.109236 4.205344 1.342262 22 C 1.712383 6.008091 10.152976 5.143085 5.873799 23 C 7.497421 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637313 11.138140 5.197245 6.608138 25 C 7.079326 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722156 12.439994 6.560454 7.724628 27 C 4.975927 8.071051 11.084326 4.923590 6.700738 28 C 6.078851 9.998651 13.545580 7.484099 8.744322 29 C 6.293704 9.434041 12.306361 6.093264 7.850782 30 C 6.767360 10.324076 13.490235 7.287878 8.805442 31 C 8.192129 11.714622 14.750395 8.513096 10.042309 32 H 2.768075 2.334147 6.073398 3.304698 4.108408 33 H 3.279257 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311739 6.348559 3.355605 2.059644 35 H 4.382079 4.949545 6.938157 2.533826 5.195792 36 H 4.783435 3.898564 5.446906 3.106339 5.176052 37 H 3.817930 4.593899 7.066407 3.849429 5.940391 38 H 5.212335 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937721 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872052 3.465964 6.136067 4.881243 2.131899 43 H 2.446990 6.818256 11.112129 6.188161 6.699279 44 H 8.012793 6.391738 7.120603 4.611688 3.131302 45 H 4.435237 8.691427 12.674399 7.053100 7.960801 46 H 4.906616 7.457477 10.165172 4.003557 6.059329 47 H 6.777928 10.852821 14.536723 8.520232 9.643231 48 H 7.117244 9.915335 12.429109 6.252233 8.165012 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954736 2.254490 0.000000 9 N 7.612480 10.687213 12.670857 0.000000 10 C 3.232170 2.974923 4.500669 10.387164 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580221 2.428534 3.609047 10.431952 1.547241 13 C 4.673629 3.425573 4.414791 11.831374 1.535104 14 C 3.026747 5.382882 7.028795 10.102141 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522931 4.316389 4.697886 12.930300 2.577881 17 C 5.502529 3.707318 4.733088 12.227383 2.548493 18 C 1.377410 5.985779 7.750061 6.865667 4.442677 19 C 6.853699 5.239607 5.250775 14.227873 3.868017 20 C 6.837830 4.736624 5.279769 13.581418 3.844575 21 C 6.050854 2.198907 1.324127 12.266700 3.605854 22 C 2.315013 6.473070 7.942380 7.775021 4.817372 23 C 7.398136 5.389906 5.500544 14.501210 4.333159 24 C 2.454108 6.699936 8.594384 5.395640 5.552542 25 C 6.391857 1.323749 1.353444 11.718736 4.127126 26 C 3.744474 7.867215 9.648177 4.833093 6.837158 27 C 2.830261 6.520004 8.595217 4.834193 5.618916 28 C 4.879040 8.727435 10.574297 3.510996 7.937355 29 C 4.215602 7.530056 9.619192 3.511841 6.911015 30 C 5.072752 8.581189 10.565679 2.592061 7.974747 31 C 6.467488 9.712980 11.701915 1.163303 9.292474 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958991 2.733403 4.160834 9.456385 2.160460 34 H 4.064215 3.303346 3.920077 11.116352 2.194224 35 H 2.798593 5.290654 7.175680 9.320292 2.832341 36 H 4.064586 5.509794 6.985937 11.067872 2.767949 37 H 3.259612 6.386871 7.987789 10.143534 3.502252 38 H 3.787304 1.919166 4.053386 9.723017 1.934201 39 H 5.276739 3.551237 4.963422 11.527752 2.709451 40 H 7.584706 6.076561 5.807848 15.066009 4.730802 41 H 7.580111 5.311260 5.864857 13.992367 4.714054 42 H 6.404358 3.228132 2.152663 12.874582 4.015820 43 H 3.358992 7.333582 8.684880 7.746747 5.836997 44 H 7.093860 2.103204 2.150176 11.876327 4.960919 45 H 4.108617 8.268869 9.891078 5.633875 7.126032 46 H 2.449196 5.792140 7.950370 5.653489 4.842519 47 H 5.845616 9.669625 11.438288 3.493412 8.914262 48 H 4.844464 7.677793 9.828032 3.495099 7.240492 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451836 5.913231 4.280114 2.220856 19 C 4.439255 4.407497 2.451854 4.839295 5.828561 20 C 4.747304 4.805848 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632319 6.128110 5.437428 22 C 3.914456 4.586223 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180838 6.531313 24 C 4.941633 5.573350 7.050610 5.333500 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172383 6.703769 8.343262 6.612485 4.731476 27 C 5.222219 5.834039 7.068987 5.375111 4.122397 28 C 7.364122 7.833509 9.448036 7.687371 5.979006 29 C 6.584771 7.100635 8.339042 6.647901 5.508026 30 C 7.546806 8.012302 9.451806 7.708007 6.309100 31 C 8.921244 9.334572 10.751227 9.014042 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129724 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648699 4.949811 40 H 5.148918 5.092491 3.427728 5.613995 6.467835 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940820 6.407425 5.623990 43 H 4.948574 5.465054 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359825 6.873515 8.608869 6.922717 4.862772 46 H 4.569122 5.243216 6.226851 4.610544 3.714438 47 H 8.303688 8.731658 10.430335 8.664103 6.875783 48 H 7.047567 7.537453 8.590386 6.974406 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777043 4.309826 6.823128 4.539407 4.998129 22 C 6.662062 7.301170 1.373723 8.014506 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806376 1.470258 9.272537 9.174834 25 C 4.909013 4.344963 7.247163 5.582477 5.079247 26 C 9.131672 9.162798 2.511226 10.497563 10.528370 27 C 8.125575 7.591357 2.482171 9.426572 8.962054 28 C 10.328407 10.158292 3.780536 11.686689 11.536701 29 C 9.446773 8.760188 3.762194 10.730757 10.120537 30 C 10.475693 9.983814 4.273635 11.798666 11.357602 31 C 11.821381 11.201803 5.702373 13.129899 12.565845 32 H 2.737748 3.855373 4.307987 3.968566 4.822490 33 H 4.139714 4.492842 3.626008 5.471877 5.749543 34 H 2.893114 4.123379 4.791463 4.169900 5.118118 35 H 4.555172 3.846201 4.095798 5.573921 4.995646 36 H 3.355005 3.006758 5.346974 4.136721 3.847508 37 H 4.532975 4.634490 4.297240 5.494611 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709093 4.802755 7.097807 4.399697 5.370548 43 H 7.580680 8.340837 2.220200 8.922203 9.592992 44 H 5.795696 4.895662 7.950362 6.365757 5.536676 45 H 9.252848 9.552687 2.745431 10.621690 10.892860 46 H 7.366168 6.634781 2.669534 8.621632 7.993181 47 H 11.257984 11.186921 4.656070 12.625301 12.564315 48 H 9.788216 8.844363 4.629661 11.017199 10.171123 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076298 8.854079 0.000000 24 C 7.812886 2.538933 9.809070 0.000000 25 C 2.090476 7.665116 5.632909 7.936430 0.000000 26 C 8.854112 3.027681 11.109457 1.403571 9.051344 27 C 7.977885 3.776791 9.771471 1.403093 7.746557 28 C 9.890357 4.411200 12.214856 2.425722 9.873863 29 C 9.111285 4.959018 11.006280 2.426447 8.687988 30 C 10.011926 5.219548 12.173843 2.803580 9.712875 31 C 11.236793 6.624657 13.444648 4.232337 10.787639 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651822 3.870960 34 H 2.647395 4.612491 5.109530 6.054376 4.137541 35 H 6.407855 4.868180 5.731307 4.899213 6.525042 36 H 6.153345 5.780612 4.319325 6.397743 6.581118 37 H 7.009289 4.632292 5.934588 5.357820 7.592442 38 H 3.677857 5.671857 5.127316 5.626446 3.140401 39 H 4.690081 7.285656 3.373301 7.430877 4.281888 40 H 5.052411 8.513977 2.162603 9.986601 6.332230 41 H 5.781131 9.439607 2.145292 9.847988 5.544025 42 H 1.081150 6.945813 5.172684 8.202872 3.150063 43 H 7.615148 1.080629 9.825360 2.948839 8.472399 44 H 3.136140 8.483325 6.223776 8.498361 1.081456 45 H 9.005942 2.731112 11.351986 2.165336 9.430426 46 H 7.377142 4.041457 8.868297 2.147003 7.039488 47 H 10.741265 5.070965 13.204116 3.408790 10.785256 48 H 9.438669 5.900825 11.160653 3.409767 8.788991 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141689 8.077183 7.520989 8.393964 33 H 5.726896 4.968753 6.830273 6.206173 7.042072 34 H 7.077987 6.518584 8.298412 7.825350 8.634180 35 H 6.239156 4.685553 7.179511 5.872976 7.027572 36 H 7.693925 6.363914 8.753241 7.604937 8.719594 37 H 6.520979 5.546261 7.618173 6.798617 7.744326 38 H 6.947239 5.287098 7.803135 6.362822 7.553240 39 H 8.816964 7.036621 9.704627 8.113035 9.396324 40 H 11.152708 10.249102 12.390740 11.580715 12.592611 41 H 11.227074 9.504573 12.162632 10.585354 11.875645 42 H 9.175463 8.528806 10.291998 9.718045 10.544309 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611902 8.158332 10.322164 8.977852 10.035268 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359700 3.254422 0.000000 34 H 9.995471 2.607711 1.779207 0.000000 35 H 8.269379 3.059453 4.260700 4.746757 0.000000 36 H 9.998989 2.497797 4.715413 4.528806 1.776171 37 H 9.053549 2.474963 4.853547 4.877972 1.774253 38 H 8.720695 4.034410 2.598005 3.460426 3.488483 39 H 10.545590 4.314893 4.529923 4.582021 3.542640 40 H 13.950585 4.493967 6.149611 4.651045 6.443975 41 H 13.021043 5.801968 6.602777 6.117936 5.556881 42 H 11.815301 4.914421 3.582831 2.547754 6.843741 43 H 6.635426 5.144818 4.667962 5.394804 5.924296 44 H 11.012715 6.969254 4.765678 5.189724 7.119829 45 H 4.581345 6.841913 5.913980 7.086180 6.709230 46 H 4.597525 5.574533 4.499285 6.023887 3.819654 47 H 2.675549 8.954860 7.709754 9.131216 8.201749 48 H 2.676028 8.049926 6.707742 8.356730 6.084905 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939763 6.139090 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420322 7.186804 4.508976 5.358835 4.694189 43 H 6.815407 5.592004 6.667463 8.346797 9.353481 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008656 6.741330 7.464015 9.318909 11.187807 46 H 5.527963 4.924955 4.392435 6.023760 9.496644 47 H 9.741290 8.536243 8.827632 10.760011 13.291283 48 H 7.847349 7.205682 6.459287 8.091253 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243173 0.000000 43 H 10.485039 7.610271 0.000000 44 H 5.812581 4.167134 9.292799 0.000000 45 H 11.663412 9.204527 2.256692 10.073606 0.000000 46 H 8.488643 7.991786 4.794802 7.426594 4.297770 47 H 13.212227 11.095314 4.704870 11.240319 2.452713 48 H 10.531471 10.134436 6.345761 8.960449 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799331419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2722 1530. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000003065 -0.000002077 2 9 0.000000386 -0.000002215 -0.000000485 3 9 -0.000000280 0.000001474 0.000000244 4 8 -0.000000265 0.000001463 0.000000627 5 7 0.000000091 -0.000000906 0.000002985 6 7 0.000000033 -0.000000300 -0.000001429 7 7 -0.000000133 0.000000400 0.000003785 8 7 0.000000026 -0.000001006 0.000005340 9 7 -0.000000377 0.000002211 -0.000000577 10 6 -0.000000034 0.000000119 0.000000177 11 6 0.000000130 -0.000000404 -0.000001574 12 6 0.000000206 -0.000001278 0.000001345 13 6 -0.000000098 0.000000445 0.000000206 14 6 -0.000000133 0.000001060 -0.000002742 15 6 0.000000246 -0.000001010 -0.000001691 16 6 0.000000159 -0.000000687 -0.000000140 17 6 -0.000000369 0.000001992 0.000000537 18 6 0.000000267 -0.000001215 -0.000001609 19 6 0.000000047 -0.000000399 -0.000000139 20 6 -0.000000421 0.000002359 0.000000566 21 6 0.000000202 -0.000001767 0.000003923 22 6 0.000000520 -0.000002776 -0.000001960 23 6 -0.000000185 0.000001146 0.000000261 24 6 0.000000121 -0.000000501 -0.000001398 25 6 -0.000000177 0.000000307 0.000005172 26 6 0.000000326 -0.000001370 -0.000001671 27 6 -0.000000155 0.000001111 -0.000000950 28 6 0.000000149 -0.000000665 -0.000001544 29 6 -0.000000218 0.000001799 -0.000000655 30 6 -0.000000101 0.000000914 -0.000000990 31 6 -0.000000384 0.000001594 -0.000000700 32 1 0.000000285 -0.000001305 -0.000001968 33 1 0.000000225 -0.000001438 0.000001414 34 1 0.000000394 -0.000002396 0.000000994 35 1 -0.000000296 0.000001999 -0.000002388 36 1 -0.000000204 0.000001546 -0.000002723 37 1 -0.000000026 0.000000688 -0.000003980 38 1 -0.000000320 0.000001527 0.000001796 39 1 -0.000000534 0.000002921 0.000000794 40 1 0.000000254 -0.000001335 -0.000000372 41 1 -0.000000649 0.000003553 0.000000842 42 1 0.000000412 -0.000002867 0.000003588 43 1 0.000000726 -0.000003764 -0.000002164 44 1 -0.000000365 0.000001242 0.000006075 45 1 0.000000505 -0.000002619 -0.000002042 46 1 -0.000000306 0.000001774 -0.000000719 47 1 0.000000269 -0.000001385 -0.000001666 48 1 -0.000000539 0.000003028 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 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 0.000000131 RMS 0.000000021 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 22 100 DE= -3.32D-11 DEPred=-1.95D-12 R= 1.70D+01 Trust test= 1.70D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00188 0.00235 0.00345 0.00504 Eigenvalues --- 0.00577 0.00975 0.01287 0.01446 0.01492 Eigenvalues --- 0.01802 0.01906 0.01968 0.02054 0.02066 Eigenvalues --- 0.02124 0.02134 0.02157 0.02163 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02209 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02297 0.02466 Eigenvalues --- 0.02506 0.02652 0.02911 0.03875 0.04855 Eigenvalues --- 0.04903 0.04958 0.05498 0.05599 0.05686 Eigenvalues --- 0.05850 0.05919 0.06292 0.06740 0.06871 Eigenvalues --- 0.07495 0.08144 0.08653 0.09365 0.12353 Eigenvalues --- 0.14542 0.14927 0.15772 0.15979 0.16001 Eigenvalues --- 0.16001 0.16004 0.16007 0.16009 0.16022 Eigenvalues --- 0.16043 0.16105 0.16141 0.16925 0.17294 Eigenvalues --- 0.18131 0.18728 0.20244 0.21803 0.22017 Eigenvalues --- 0.22651 0.22722 0.23396 0.23738 0.24154 Eigenvalues --- 0.24211 0.24638 0.24849 0.24984 0.25023 Eigenvalues --- 0.25113 0.25679 0.25879 0.26621 0.26889 Eigenvalues --- 0.27430 0.28509 0.29233 0.29724 0.30962 Eigenvalues --- 0.32356 0.32881 0.33700 0.34443 0.34511 Eigenvalues --- 0.34534 0.34563 0.34820 0.35034 0.35392 Eigenvalues --- 0.35399 0.35430 0.35440 0.35498 0.35560 Eigenvalues --- 0.35576 0.35636 0.35753 0.36012 0.36034 Eigenvalues --- 0.36372 0.41316 0.42043 0.42320 0.42383 Eigenvalues --- 0.42987 0.44153 0.44993 0.45529 0.46309 Eigenvalues --- 0.46624 0.47135 0.47385 0.47545 0.47777 Eigenvalues --- 0.47995 0.48796 0.49409 0.50255 0.52109 Eigenvalues --- 0.53062 0.54538 0.55892 0.56732 0.61054 Eigenvalues --- 0.64176 0.66883 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.00058673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.84656944D-04 Skip linear search -- no minimum in search direction. 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 3.30769 0.00000 0.00000 0.00000 0.00000 3.30770 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11057 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09088 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 0.00000 0.00000 0.00001 0.00001 3.13490 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98308 -0.00000 0.00000 -0.00001 -0.00001 -0.98309 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3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00001 -0.00001 -0.92029 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00001 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D34 -0.82067 -0.00000 0.00000 -0.00001 -0.00001 -0.82068 D35 1.22749 -0.00000 0.00000 -0.00001 -0.00001 1.22748 D36 1.17589 -0.00000 0.00000 -0.00001 -0.00001 1.17588 D37 -2.93748 -0.00000 0.00000 -0.00001 -0.00001 -2.93749 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00001 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 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0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.353472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716846 2.570081 2 9 0 -3.569149 -1.124075 1.740360 3 9 0 -7.011463 -1.113614 -1.428679 4 8 0 -0.871649 0.275470 -1.264298 5 7 0 -2.122091 2.042585 0.714958 6 7 0 1.547893 -1.021094 0.236548 7 7 0 -1.813720 2.737701 -0.402114 8 7 0 -3.474288 3.765163 0.724634 9 7 0 8.648151 0.957527 -1.666407 10 6 0 -1.559278 -0.214774 -0.140710 11 6 0 -0.888219 -1.566546 0.262678 12 6 0 -1.431745 0.804094 1.016701 13 6 0 -3.037257 -0.461093 -0.474551 14 6 0 -0.806513 -2.523738 -0.929627 15 6 0 0.476519 -1.386701 0.873048 16 6 0 -3.968857 -0.899553 0.467958 17 6 0 -3.518347 -0.256780 -1.770158 18 6 0 2.650212 -0.972051 1.061016 19 6 0 -5.304773 -1.125931 0.179629 20 6 0 -4.850667 -0.470442 -2.111027 21 6 0 -3.113266 2.666926 1.370274 22 6 0 2.403008 -1.318210 2.367225 23 6 0 -5.723114 -0.901922 -1.123850 24 6 0 3.945447 -0.566070 0.496035 25 6 0 -2.654889 3.758627 -0.352562 26 6 0 5.122841 -0.581160 1.259924 27 6 0 4.015334 -0.150219 -0.842193 28 6 0 6.332345 -0.190384 0.709815 29 6 0 5.219951 0.242286 -1.403924 30 6 0 6.388342 0.225235 -0.629205 31 6 0 7.633893 0.628776 -1.201135 32 1 0 -1.530532 -2.010854 1.029090 33 1 0 -0.372776 1.027420 1.169540 34 1 0 -1.852070 0.410564 1.942040 35 1 0 -0.151245 -2.114427 -1.699847 36 1 0 -1.797553 -2.688128 -1.360258 37 1 0 -0.407112 -3.488969 -0.607539 38 1 0 -1.065087 1.231438 -1.326196 39 1 0 -2.813432 0.072305 -2.525203 40 1 0 -5.990428 -1.464612 0.947086 41 1 0 -5.210721 -0.308446 -3.120726 42 1 0 -3.527694 2.296540 2.297609 43 1 0 3.086168 -1.357558 3.203588 44 1 0 -2.668061 4.520438 -1.120038 45 1 0 5.101826 -0.905745 2.294948 46 1 0 3.106861 -0.138776 -1.433685 47 1 0 7.236264 -0.206885 1.309269 48 1 0 5.262462 0.563324 -2.439344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751880 4.678936 0.000000 4 O 4.615384 4.273546 6.297133 0.000000 5 N 5.081745 3.629485 6.201833 2.933217 0.000000 6 N 2.562413 5.334432 8.720328 3.128546 4.804560 7 N 5.937168 4.752371 6.550038 2.773705 1.351343 8 N 7.162634 4.994531 6.399284 4.786183 2.189932 9 N 9.353060 12.853075 15.797774 9.552669 11.083608 10 C 3.864933 2.899108 5.673896 1.405569 2.478830 11 C 2.833849 3.093010 6.368670 2.392687 3.840941 12 C 3.678105 2.968166 6.386763 2.407511 1.449651 13 C 5.019021 2.372400 4.138896 2.419934 2.919053 14 C 3.914331 4.089015 6.382704 2.819895 5.028590 15 C 1.750357 4.145918 7.838520 3.024668 4.305552 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260102 3.616423 3.612843 2.746669 3.662296 18 C 2.538212 6.258199 9.978305 4.400784 5.655322 19 C 6.536406 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663328 21 C 5.965097 3.836206 6.109219 4.205340 1.342262 22 C 1.712383 6.008103 10.152980 5.143069 5.873794 23 C 7.497425 3.590629 1.340737 4.994266 5.001870 24 C 3.979493 7.637333 11.138142 5.197247 6.608179 25 C 7.079295 5.390452 6.623934 4.017909 2.090041 26 C 4.703976 8.722171 12.439993 6.560444 7.724641 27 C 4.975928 8.071081 11.084329 4.923615 6.700828 28 C 6.078851 9.998669 13.545580 7.484095 8.744351 29 C 6.293705 9.434073 12.306363 6.093290 7.850880 30 C 6.767361 10.324102 13.490235 7.287890 8.805510 31 C 8.192130 11.714650 14.750395 8.513111 10.042385 32 H 2.768078 2.334147 6.073407 3.304698 4.108405 33 H 3.279222 3.895069 7.443583 2.595741 2.072995 34 H 3.419277 2.311742 6.348559 3.355604 2.059644 35 H 4.382092 4.949534 6.938137 2.533829 5.195793 36 H 4.783445 3.898544 5.446893 3.106351 5.176051 37 H 3.817953 4.593890 7.066402 3.849432 5.940391 38 H 5.212308 4.606792 6.392899 0.977305 2.437525 39 H 6.470050 4.494158 4.498025 2.324151 3.854686 40 H 6.937729 2.570572 2.609592 5.841233 5.226695 41 H 8.360619 5.195206 2.598844 4.755505 5.457056 42 H 5.872035 3.465955 6.136042 4.881238 2.131899 43 H 2.446990 6.818269 11.112136 6.188143 6.699270 44 H 8.012760 6.391741 7.120600 4.611688 3.131301 45 H 4.435238 8.691435 12.674398 7.053078 7.960779 46 H 4.906618 7.457512 10.165177 4.003603 6.059451 47 H 6.777928 10.852835 14.536721 8.520222 9.643243 48 H 7.117245 9.915372 12.429112 6.252273 8.165138 6 7 8 9 10 6 N 0.000000 7 N 5.082998 0.000000 8 N 6.954767 2.254490 0.000000 9 N 7.612480 10.687291 12.670967 0.000000 10 C 3.232180 2.974925 4.500665 10.387187 0.000000 11 C 2.496566 4.452531 5.943759 10.051600 1.562155 12 C 3.580250 2.428534 3.609047 10.432014 1.547241 13 C 4.673635 3.425576 4.414780 11.831389 1.535104 14 C 3.026736 5.382887 7.028789 10.102115 2.553499 15 C 1.298708 4.886914 6.494044 8.872418 2.558435 16 C 5.522939 4.316394 4.697878 12.930319 2.577880 17 C 5.502529 3.707319 4.733071 12.227386 2.548493 18 C 1.377410 5.985791 7.750087 6.865668 4.442682 19 C 6.853704 5.239612 5.250763 14.227886 3.868017 20 C 6.837829 4.736625 5.279749 13.581416 3.844575 21 C 6.050887 2.198907 1.324127 12.266801 3.605849 22 C 2.315013 6.473055 7.942380 7.775023 4.817367 23 C 7.398137 5.389909 5.500527 14.501213 4.333159 24 C 2.454107 6.699968 8.594434 5.395640 5.552553 25 C 6.391882 1.323749 1.353444 11.718833 4.127125 26 C 3.744475 7.867216 9.648196 4.833093 6.837158 27 C 2.830260 6.520094 8.595324 4.834193 5.618946 28 C 4.879041 8.727453 10.574338 3.510996 7.937362 29 C 4.215600 7.530155 9.619314 3.511841 6.911046 30 C 5.072751 8.581251 10.565767 2.592061 7.974767 31 C 6.467488 9.713052 11.702017 1.163303 9.292496 32 H 3.329331 4.967626 6.101906 10.939953 2.143632 33 H 2.959029 2.733400 4.160836 9.456458 2.160460 34 H 4.064246 3.303346 3.920077 11.116415 2.194225 35 H 2.798584 5.290659 7.175674 9.320268 2.832339 36 H 4.064579 5.509802 6.985928 11.067848 2.767951 37 H 3.259591 6.386874 7.987784 10.143487 3.502252 38 H 3.787312 1.919168 4.053383 9.723053 1.934201 39 H 5.276737 3.551235 4.963404 11.527751 2.709451 40 H 7.584712 6.076566 5.807839 15.066025 4.730801 41 H 7.580107 5.311259 5.864835 13.992357 4.714054 42 H 6.404393 3.228132 2.152663 12.874688 4.015813 43 H 3.358992 7.333562 8.684876 7.746749 5.836990 44 H 7.093883 2.103204 2.150176 11.876426 4.960919 45 H 4.108620 8.268834 9.891056 5.633875 7.126021 46 H 2.449193 5.792268 7.950510 5.653488 4.842563 47 H 5.845617 9.669624 11.438308 3.493412 8.914262 48 H 4.844462 7.677928 9.828191 3.495099 7.240532 11 12 13 14 15 11 C 0.000000 12 C 2.546351 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905582 3.072103 0.000000 15 C 1.505791 2.908899 3.875487 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819901 4.490299 17 C 3.572881 3.639497 1.397064 3.633130 4.921607 18 C 3.675766 4.451856 5.913235 4.280109 2.220857 19 C 4.439255 4.407497 2.451855 4.839282 5.828565 20 C 4.747306 4.805846 2.442662 4.686887 6.174395 21 C 4.909164 2.534299 3.632308 6.128103 5.437434 22 C 3.914456 4.586221 6.197324 4.756423 2.438979 23 C 5.073500 5.090019 2.798169 5.180828 6.531314 24 C 4.941632 5.573386 7.050617 5.333488 3.584555 25 C 5.644210 3.478539 4.238765 6.574010 6.146726 26 C 6.172384 6.703781 8.343262 6.612487 4.731477 27 C 5.222217 5.834112 7.069006 5.375076 4.122396 28 C 7.364122 7.833534 9.448039 7.687367 5.979006 29 C 6.584768 7.100712 8.339062 6.647865 5.508025 30 C 7.546805 8.012355 9.451819 7.707985 6.309100 31 C 8.921243 9.334630 10.751241 9.014018 7.719610 32 H 1.094241 2.816708 2.633043 2.150308 2.107646 33 H 2.795843 1.093000 3.466723 4.147933 2.576275 34 H 2.767351 1.089858 2.829199 4.236719 3.129734 35 H 2.166750 4.187729 3.544563 1.090940 2.746536 36 H 2.172269 4.240208 2.698338 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718910 38 H 3.222501 2.409611 2.734852 3.784901 3.750717 39 H 3.763583 3.871648 2.130677 3.648702 4.949807 40 H 5.148917 5.092491 3.427728 5.613980 6.467840 41 H 5.631542 5.712855 3.427753 5.394950 7.032607 42 H 5.102078 2.874217 3.940804 6.407414 5.623999 43 H 4.948574 5.465048 7.199215 5.796241 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982483 45 H 6.359829 6.873501 8.608862 6.922735 4.862775 46 H 4.569118 5.243314 6.226878 4.610490 3.714436 47 H 8.303690 8.731670 10.430335 8.664106 6.875784 48 H 7.047563 7.537548 8.590412 6.974357 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645979 6.824828 0.000000 19 C 1.385299 2.783597 8.005142 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777033 4.309810 6.823157 4.539394 4.998110 22 C 6.662068 7.301165 1.373723 8.014514 8.566753 23 C 2.368814 2.386404 8.653967 1.387172 1.386311 24 C 7.921376 7.806376 1.470258 9.272547 9.174832 25 C 4.909013 4.344955 7.247180 5.582475 5.079239 26 C 9.131679 9.162791 2.511226 10.497569 10.528364 27 C 8.125596 7.591365 2.482171 9.426586 8.962057 28 C 10.328416 10.158287 3.780536 11.686696 11.536696 29 C 9.446795 8.760196 3.762194 10.730772 10.120540 30 C 10.475709 9.983816 4.273635 11.798678 11.357600 31 C 11.821399 11.201805 5.702373 13.129912 12.565844 32 H 2.737753 3.855382 4.307986 3.968572 4.822500 33 H 4.139715 4.492840 3.626033 5.471877 5.749541 34 H 2.893115 4.123378 4.791489 4.169901 5.118116 35 H 4.555158 3.846188 4.095796 5.573904 4.995630 36 H 3.354987 3.006760 5.346971 4.136702 3.847505 37 H 4.532968 4.634491 4.297229 5.494603 5.578276 38 H 4.023928 2.903512 4.935341 5.079335 4.224095 39 H 3.352392 1.084110 6.618388 3.867643 2.148590 40 H 2.153045 3.866970 8.655417 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709077 4.802734 7.097842 4.399677 5.370523 43 H 7.580687 8.340832 2.220200 8.922212 9.592991 44 H 5.795697 4.895657 7.950375 6.365758 5.536670 45 H 9.252849 9.552676 2.745432 10.621693 10.892852 46 H 7.366194 6.634796 2.669534 8.621650 7.993188 47 H 11.257990 11.186913 4.656070 12.625306 12.564307 48 H 9.788242 8.844376 4.629661 11.017217 10.171128 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076281 8.854082 0.000000 24 C 7.812937 2.538934 9.809072 0.000000 25 C 2.090476 7.665105 5.632904 7.936470 0.000000 26 C 8.854135 3.027681 11.109456 1.403571 9.051350 27 C 7.977986 3.776792 9.771477 1.403093 7.746657 28 C 9.890400 4.411200 12.214856 2.425722 9.873890 29 C 9.111397 4.959020 11.006286 2.426447 8.688102 30 C 10.012009 5.219549 12.173846 2.803581 9.712951 31 C 11.236887 6.624659 13.444652 4.232337 10.787728 32 H 4.950059 4.212256 4.841759 5.688400 6.038216 33 H 3.199775 3.826409 6.132546 4.651867 3.870959 34 H 2.647395 4.612497 5.109529 6.054415 4.137541 35 H 6.407850 4.868187 5.731288 4.899203 6.525042 36 H 6.153333 5.780615 4.319312 6.397733 6.581119 37 H 7.009284 4.632299 5.934583 5.357796 7.592441 38 H 3.677855 5.671838 5.127318 5.626456 3.140401 39 H 4.690064 7.285646 3.373301 7.430871 4.281878 40 H 5.052400 8.513988 2.162603 9.986612 6.332229 41 H 5.781110 9.439603 2.145292 9.847981 5.544014 42 H 1.081150 6.945825 5.172659 8.202929 3.150063 43 H 7.615149 1.080629 9.825364 2.948840 8.472384 44 H 3.136139 8.483310 6.223773 8.498396 1.081456 45 H 9.005928 2.731111 11.351983 2.165337 9.430392 46 H 7.377272 4.041459 8.868307 2.147004 7.039626 47 H 10.741289 5.070964 13.204115 3.408789 10.785262 48 H 9.438812 5.900827 11.160662 3.409767 8.789145 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141685 8.077183 7.520985 8.393962 33 H 5.726911 4.968844 6.830303 6.206266 7.042137 34 H 7.078007 6.518654 8.298443 7.825424 8.634236 35 H 6.239162 4.685516 7.179509 5.872939 7.027552 36 H 7.693927 6.363884 8.753237 7.604906 8.719575 37 H 6.520978 5.546201 7.618160 6.798554 7.744287 38 H 6.947228 5.287146 7.803135 6.362873 7.553267 39 H 8.816952 7.036625 9.704617 8.113039 9.396321 40 H 11.152717 10.249118 12.390750 11.580731 12.592625 41 H 11.227065 9.504570 12.162622 10.585350 11.875637 42 H 9.175495 8.528907 10.292048 9.718158 10.544397 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611903 8.158432 10.322186 8.977968 10.035344 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359771 3.254418 0.000000 34 H 9.995532 2.607706 1.779207 0.000000 35 H 8.269356 3.059453 4.260711 4.746759 0.000000 36 H 9.998967 2.497795 4.715418 4.528801 1.776171 37 H 9.053505 2.474965 4.853551 4.877973 1.774253 38 H 8.720728 4.034411 2.598002 3.460425 3.488486 39 H 10.545588 4.314902 4.529920 4.582019 3.542633 40 H 13.950600 4.493971 6.149611 4.651046 6.443956 41 H 13.021034 5.801979 6.602775 6.117934 5.556866 42 H 11.815400 4.914411 3.582836 2.547754 6.843733 43 H 6.635428 5.144819 4.667951 5.394808 5.924304 44 H 11.012805 6.969254 4.765677 5.189723 7.119830 45 H 4.581345 6.841917 5.913961 7.086175 6.709252 46 H 4.597524 5.574527 4.499407 6.023976 3.819594 47 H 2.675550 8.954860 7.709768 9.131235 8.201755 48 H 2.676028 8.049919 6.707857 8.356819 6.084853 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987564 4.819922 0.000000 39 H 3.163716 4.706430 2.416179 0.000000 40 H 4.939740 6.139080 6.057680 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420303 7.186796 4.508973 5.358816 4.694170 43 H 6.815412 5.592013 6.667441 8.346787 9.353495 44 H 7.264910 8.338175 3.664635 4.667067 7.150661 45 H 8.008673 6.741356 7.463983 9.318892 11.187813 46 H 5.527917 4.924868 4.392515 6.023773 9.496662 47 H 9.741293 8.536242 8.827620 10.759997 13.291292 48 H 7.847304 7.205600 6.459362 8.091264 11.925099 41 42 43 44 45 41 H 0.000000 42 H 6.243147 0.000000 43 H 10.485035 7.610283 0.000000 44 H 5.812572 4.167134 9.292779 0.000000 45 H 11.663401 9.204523 2.256687 10.073566 0.000000 46 H 8.488644 7.991911 4.794806 7.426734 4.297771 47 H 13.212215 11.095348 4.704869 11.240319 2.452712 48 H 10.531469 10.134575 6.345765 8.960609 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739711 0.0624626 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9791324494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3396 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3497 3067. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000591 -0.000003169 -0.000002205 2 9 0.000000421 -0.000002191 -0.000000534 3 9 -0.000000193 0.000001481 0.000000300 4 8 -0.000000275 0.000001387 0.000000611 5 7 0.000000157 -0.000001108 0.000002931 6 7 0.000000284 -0.000000158 -0.000001539 7 7 -0.000000158 0.000000464 0.000003790 8 7 0.000000076 -0.000000914 0.000005290 9 7 -0.000000280 0.000002267 -0.000000619 10 6 0.000000035 0.000000109 0.000000077 11 6 0.000000016 -0.000000294 -0.000001552 12 6 0.000000151 -0.000001226 0.000001458 13 6 -0.000000064 0.000000469 0.000000135 14 6 -0.000000081 0.000001010 -0.000002741 15 6 0.000000156 -0.000001131 -0.000001438 16 6 -0.000000028 -0.000000760 -0.000000031 17 6 -0.000000358 0.000001968 0.000000542 18 6 0.000000111 -0.000001328 -0.000001681 19 6 0.000000279 -0.000000383 0.000000037 20 6 -0.000000464 0.000002346 0.000000595 21 6 0.000000212 -0.000001697 0.000004051 22 6 0.000000609 -0.000002700 -0.000001963 23 6 -0.000000332 0.000001184 0.000000041 24 6 0.000000161 -0.000000500 -0.000001388 25 6 -0.000000273 0.000000324 0.000005139 26 6 0.000000263 -0.000001422 -0.000001612 27 6 -0.000000187 0.000001116 -0.000000963 28 6 0.000000231 -0.000000727 -0.000001337 29 6 -0.000000394 0.000001824 -0.000000773 30 6 -0.000000137 0.000000930 -0.000001015 31 6 -0.000000357 0.000001582 -0.000000691 32 1 0.000000245 -0.000001244 -0.000001998 33 1 0.000000216 -0.000001439 0.000001413 34 1 0.000000407 -0.000002413 0.000000987 35 1 -0.000000280 0.000002021 -0.000002403 36 1 -0.000000196 0.000001563 -0.000002715 37 1 -0.000000037 0.000000711 -0.000003956 38 1 -0.000000335 0.000001513 0.000001831 39 1 -0.000000528 0.000002893 0.000000790 40 1 0.000000190 -0.000001328 -0.000000407 41 1 -0.000000647 0.000003550 0.000000830 42 1 0.000000438 -0.000002894 0.000003599 43 1 0.000000693 -0.000003746 -0.000002157 44 1 -0.000000345 0.000001211 0.000006058 45 1 0.000000515 -0.000002616 -0.000002094 46 1 -0.000000273 0.000001788 -0.000000689 47 1 0.000000292 -0.000001383 -0.000001674 48 1 -0.000000528 0.000003059 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001650 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 0.000000039 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 22 101 DE= 3.18D-11 DEPred=-8.35D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00036 0.00230 0.00270 0.00340 0.00513 Eigenvalues --- 0.00573 0.00977 0.01284 0.01447 0.01489 Eigenvalues --- 0.01802 0.01891 0.01973 0.02054 0.02067 Eigenvalues --- 0.02124 0.02133 0.02156 0.02162 0.02174 Eigenvalues --- 0.02179 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02297 0.02463 Eigenvalues --- 0.02506 0.02650 0.02915 0.03877 0.04843 Eigenvalues --- 0.04881 0.04940 0.05491 0.05594 0.05683 Eigenvalues --- 0.05848 0.05903 0.06282 0.06737 0.06871 Eigenvalues --- 0.07496 0.08125 0.08630 0.09355 0.12335 Eigenvalues --- 0.14272 0.14773 0.15762 0.15975 0.16001 Eigenvalues --- 0.16001 0.16004 0.16007 0.16009 0.16023 Eigenvalues --- 0.16042 0.16104 0.16141 0.16926 0.17259 Eigenvalues --- 0.18093 0.18716 0.20146 0.21602 0.21992 Eigenvalues --- 0.22586 0.22698 0.23395 0.23736 0.24149 Eigenvalues --- 0.24177 0.24597 0.24845 0.24977 0.25021 Eigenvalues --- 0.25111 0.25671 0.25876 0.26578 0.26891 Eigenvalues --- 0.27403 0.28448 0.29205 0.29672 0.30869 Eigenvalues --- 0.32316 0.32824 0.33669 0.34442 0.34502 Eigenvalues --- 0.34534 0.34562 0.34822 0.34997 0.35386 Eigenvalues --- 0.35393 0.35413 0.35432 0.35495 0.35557 Eigenvalues --- 0.35574 0.35636 0.35727 0.35995 0.36027 Eigenvalues --- 0.36362 0.41300 0.42013 0.42152 0.42378 Eigenvalues --- 0.42977 0.44016 0.44935 0.45511 0.46294 Eigenvalues --- 0.46618 0.47100 0.47357 0.47544 0.47749 Eigenvalues --- 0.47995 0.48780 0.49245 0.50211 0.52064 Eigenvalues --- 0.53038 0.54514 0.55858 0.56679 0.61025 Eigenvalues --- 0.64170 0.66879 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.16278198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15809 0.84191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.98160 A37 2.10844 -0.00000 -0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 -0.00000 0.00000 2.07697 A47 2.20619 -0.00000 -0.00000 0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 A49 2.11057 0.00000 0.00000 -0.00000 0.00000 2.11058 A50 2.12380 -0.00000 -0.00000 0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 0.00000 -0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 -0.00000 0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 0.00000 1.92737 A55 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A56 2.21162 0.00000 0.00000 -0.00000 0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 -0.00000 0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 -0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 -0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09088 -0.00000 -0.00000 0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A80 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A83 2.09656 0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13490 -0.00000 -0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 -0.00000 0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 -0.00000 0.00000 -0.00000 -0.72242 D7 1.40045 0.00000 -0.00000 0.00000 -0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 0.00000 3.11309 D9 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00001 -0.00000 0.00000 -0.98309 D11 1.10345 0.00000 0.00001 -0.00000 0.00000 1.10345 D12 -3.12113 0.00000 0.00001 -0.00000 0.00000 -3.12113 D13 2.12439 0.00000 0.00001 -0.00001 0.00000 2.12439 D14 -2.07225 0.00000 0.00001 -0.00001 0.00000 -2.07225 D15 -0.01365 0.00000 0.00001 -0.00001 0.00000 -0.01364 D16 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11441 0.00000 -0.00000 0.00000 -0.00000 -3.11441 D19 0.03409 -0.00000 -0.00000 0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 -0.00000 0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D23 -3.13475 0.00000 0.00000 -0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 -0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D26 0.00704 0.00000 -0.00000 0.00000 -0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92029 0.00000 0.00001 -0.00001 0.00000 -0.92028 D31 1.24953 0.00000 0.00001 -0.00001 0.00000 1.24953 D32 -2.98550 0.00000 0.00001 -0.00001 0.00000 -2.98550 D33 -2.99049 0.00000 0.00001 -0.00001 0.00000 -2.99049 D34 -0.82068 0.00000 0.00001 -0.00001 0.00000 -0.82067 D35 1.22748 0.00000 0.00001 -0.00001 0.00000 1.22748 D36 1.17588 0.00000 0.00001 -0.00001 0.00000 1.17589 D37 -2.93749 0.00000 0.00001 -0.00001 0.00000 -2.93749 D38 -0.88933 0.00000 0.00001 -0.00001 0.00000 -0.88933 D39 1.15859 -0.00000 -0.00000 0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 0.00000 -0.00000 -3.07387 D43 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0.00000 0.00000 -0.00000 0.00000 1.06239 D62 -1.02603 0.00000 0.00000 -0.00000 0.00000 -1.02602 D63 1.93366 0.00000 0.00002 -0.00001 0.00001 1.93367 D64 -1.23944 0.00000 0.00002 -0.00001 0.00001 -1.23943 D65 -2.16758 0.00000 0.00002 -0.00001 0.00001 -2.16757 D66 0.94251 0.00000 0.00002 -0.00001 0.00001 0.94252 D67 -0.10432 0.00000 0.00002 -0.00001 0.00001 -0.10431 D68 3.00576 0.00000 0.00002 -0.00001 0.00001 3.00578 D69 -0.00062 0.00000 -0.00000 0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 -0.00000 0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 -0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 -0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 -0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 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0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.899922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716862 2.570081 2 9 0 -3.569146 -1.124059 1.740368 3 9 0 -7.011469 -1.113611 -1.428661 4 8 0 -0.871650 0.275452 -1.264309 5 7 0 -2.122078 2.042587 0.714940 6 7 0 1.547889 -1.021098 0.236551 7 7 0 -1.813708 2.737692 -0.402139 8 7 0 -3.474264 3.765173 0.724611 9 7 0 8.648138 0.957567 -1.666392 10 6 0 -1.559277 -0.214781 -0.140714 11 6 0 -0.888222 -1.566552 0.262681 12 6 0 -1.431736 0.804094 1.016689 13 6 0 -3.037258 -0.461097 -0.474550 14 6 0 -0.806519 -2.523752 -0.929618 15 6 0 0.476517 -1.386709 0.873050 16 6 0 -3.968857 -0.899546 0.467966 17 6 0 -3.518350 -0.256793 -1.770157 18 6 0 2.650209 -0.972059 1.061018 19 6 0 -5.304774 -1.125922 0.179642 20 6 0 -4.850672 -0.470454 -2.111021 21 6 0 -3.113246 2.666938 1.370257 22 6 0 2.403008 -1.318223 2.367225 23 6 0 -5.723119 -0.901921 -1.123838 24 6 0 3.945442 -0.566071 0.496038 25 6 0 -2.654871 3.758624 -0.352591 26 6 0 5.122845 -0.581207 1.259913 27 6 0 4.015319 -0.150165 -0.842173 28 6 0 6.332347 -0.190421 0.709807 29 6 0 5.219934 0.242351 -1.403901 30 6 0 6.388333 0.225255 -0.629195 31 6 0 7.633882 0.628807 -1.201123 32 1 0 -1.530537 -2.010854 1.029095 33 1 0 -0.372766 1.027416 1.169523 34 1 0 -1.852060 0.410573 1.942032 35 1 0 -0.151248 -2.114447 -1.699839 36 1 0 -1.797558 -2.688140 -1.360249 37 1 0 -0.407122 -3.488983 -0.607524 38 1 0 -1.065085 1.231420 -1.326213 39 1 0 -2.813437 0.072282 -2.525207 40 1 0 -5.990429 -1.464593 0.947103 41 1 0 -5.210728 -0.308464 -3.120721 42 1 0 -3.527670 2.296561 2.297597 43 1 0 3.086168 -1.357571 3.203588 44 1 0 -2.668043 4.520429 -1.120072 45 1 0 5.101838 -0.905839 2.294923 46 1 0 3.106840 -0.138687 -1.433655 47 1 0 7.236273 -0.206958 1.309250 48 1 0 5.262438 0.563432 -2.439308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615392 4.273546 6.297133 0.000000 5 N 5.081757 3.629484 6.201835 2.933217 0.000000 6 N 2.562413 5.334427 8.720327 3.128544 4.804548 7 N 5.937181 4.752370 6.550039 2.773705 1.351343 8 N 7.162646 4.994532 6.399292 4.786184 2.189932 9 N 9.353059 12.853063 15.797772 9.552660 11.083572 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678117 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914325 4.089019 6.382707 2.819894 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260104 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258194 9.978304 4.400786 5.655314 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663331 21 C 5.965108 3.836207 6.109226 4.205341 1.342262 22 C 1.712383 6.008100 10.152979 5.143075 5.873797 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637326 11.138140 5.197245 6.608162 25 C 7.079308 5.390451 6.623938 4.017910 2.090041 26 C 4.703976 8.722169 12.439994 6.560452 7.724649 27 C 4.975927 8.071065 11.084324 4.923597 6.700776 28 C 6.078851 9.998665 13.545581 7.484099 8.744350 29 C 6.293704 9.434057 12.306358 6.093272 7.850826 30 C 6.767360 10.324092 13.490233 7.287883 8.805481 31 C 8.192129 11.714638 14.750393 8.513103 10.042352 32 H 2.768077 2.334147 6.073403 3.304698 4.108406 33 H 3.279237 3.895068 7.443584 2.595742 2.072995 34 H 3.419287 2.311741 6.348560 3.355605 2.059644 35 H 4.382086 4.949538 6.938144 2.533828 5.195793 36 H 4.783441 3.898551 5.446897 3.106347 5.176051 37 H 3.817942 4.593893 7.066403 3.849431 5.940391 38 H 5.212320 4.606791 6.392899 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324151 3.854690 40 H 6.937728 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457060 42 H 5.872045 3.465958 6.136052 4.881240 2.131899 43 H 2.446990 6.818266 11.112134 6.188149 6.699274 44 H 8.012774 6.391741 7.120603 4.611688 3.131301 45 H 4.435237 8.691439 12.674401 7.053094 7.960811 46 H 4.906617 7.457490 10.165169 4.003569 6.059372 47 H 6.777928 10.852835 14.536724 8.520231 9.643256 48 H 7.117244 9.915351 12.429105 6.252246 8.165063 6 7 8 9 10 6 N 0.000000 7 N 5.082988 0.000000 8 N 6.954755 2.254490 0.000000 9 N 7.612480 10.687255 12.670919 0.000000 10 C 3.232176 2.974925 4.500666 10.387176 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580238 2.428534 3.609047 10.431987 1.547241 13 C 4.673632 3.425576 4.414784 11.831381 1.535104 14 C 3.026740 5.382886 7.028792 10.102126 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522936 4.316393 4.697881 12.930311 2.577881 17 C 5.502528 3.707320 4.733078 12.227382 2.548493 18 C 1.377410 5.985786 7.750077 6.865667 4.442680 19 C 6.853702 5.239611 5.250768 14.227879 3.868017 20 C 6.837828 4.736627 5.279758 13.581415 3.844575 21 C 6.050874 2.198907 1.324127 12.266758 3.605851 22 C 2.315013 6.473061 7.942381 7.775021 4.817369 23 C 7.398136 5.389910 5.500534 14.501210 4.333159 24 C 2.454107 6.699954 8.594414 5.395640 5.552548 25 C 6.391871 1.323749 1.353444 11.718789 4.127126 26 C 3.744474 7.867228 9.648204 4.833092 6.837162 27 C 2.830261 6.520039 8.595263 4.834193 5.618927 28 C 4.879040 8.727456 10.574335 3.510996 7.937362 29 C 4.215602 7.530098 9.619247 3.511840 6.911028 30 C 5.072751 8.581222 10.565729 2.592061 7.974757 31 C 6.467488 9.713019 11.701972 1.163303 9.292486 32 H 3.329332 4.967626 6.101907 10.939955 2.143632 33 H 2.959014 2.733401 4.160835 9.456427 2.160460 34 H 4.064234 3.303346 3.920077 11.116389 2.194224 35 H 2.798587 5.290658 7.175676 9.320278 2.832340 36 H 4.064581 5.509800 6.985931 11.067858 2.767950 37 H 3.259600 6.386873 7.987786 10.143508 3.502252 38 H 3.787308 1.919168 4.053384 9.723036 1.934201 39 H 5.276736 3.551237 4.963411 11.527749 2.709451 40 H 7.584709 6.076566 5.807843 15.066017 4.730801 41 H 7.580107 5.311262 5.864845 13.992358 4.714054 42 H 6.404379 3.228132 2.152663 12.874643 4.015815 43 H 3.358992 7.333569 8.684878 7.746747 5.836993 44 H 7.093873 2.103204 2.150176 11.876380 4.960919 45 H 4.108616 8.268871 9.891095 5.633875 7.126033 46 H 2.449196 5.792182 7.950419 5.653488 4.842534 47 H 5.845616 9.669642 11.438323 3.493412 8.914268 48 H 4.844464 7.677845 9.828096 3.495098 7.240507 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908897 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819905 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451849 5.913233 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839286 5.828563 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909164 2.534299 3.632312 6.128105 5.437432 22 C 3.914456 4.586223 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180831 6.531314 24 C 4.941632 5.573372 7.050614 5.333492 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172383 6.703786 8.343265 6.612479 4.731476 27 C 5.222219 5.834071 7.068993 5.375098 4.122397 28 C 7.364121 7.833532 9.448040 7.687363 5.979005 29 C 6.584770 7.100671 8.339049 6.647886 5.508026 30 C 7.546805 8.012333 9.451812 7.707994 6.309100 31 C 8.921243 9.334605 10.751234 9.014028 7.719610 32 H 1.094241 2.816709 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129730 35 H 2.166750 4.187727 3.544567 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784899 3.750719 39 H 3.763582 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092491 3.427728 5.613985 6.467839 41 H 5.631541 5.712856 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940810 6.407418 5.623996 43 H 4.948574 5.465051 7.199216 5.796239 3.498934 44 H 6.490848 4.461541 5.036728 7.288486 6.982483 45 H 6.359824 6.873525 8.608870 6.922715 4.862772 46 H 4.569122 5.243252 6.226858 4.610527 3.714438 47 H 8.303688 8.731678 10.430339 8.664096 6.875783 48 H 7.047567 7.537493 8.590395 6.974389 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309816 6.823147 4.539400 4.998117 22 C 6.662067 7.301167 1.373723 8.014512 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921372 7.806375 1.470258 9.272543 9.174831 25 C 4.909014 4.344959 7.247173 5.582477 5.079244 26 C 9.131680 9.162796 2.511226 10.497569 10.528367 27 C 8.125583 7.591356 2.482171 9.426577 8.962051 28 C 10.328415 10.158290 3.780536 11.686695 11.536699 29 C 9.446782 8.760188 3.762194 10.730762 10.120534 30 C 10.475702 9.983814 4.273635 11.798672 11.357599 31 C 11.821391 11.201802 5.702373 13.129906 12.565842 32 H 2.737751 3.855379 4.307987 3.968570 4.822496 33 H 4.139715 4.492841 3.626024 5.471877 5.749542 34 H 2.893114 4.123378 4.791480 4.169901 5.118117 35 H 4.555163 3.846193 4.095796 5.573910 4.995636 36 H 3.354993 3.006759 5.346971 4.136709 3.847506 37 H 4.532970 4.634491 4.297233 5.494605 5.578276 38 H 4.023927 2.903511 4.935342 5.079334 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709083 4.802742 7.097830 4.399684 5.370532 43 H 7.580686 8.340834 2.220200 8.922210 9.592992 44 H 5.795698 4.895660 7.950369 6.365759 5.536675 45 H 9.252854 9.552684 2.745431 10.621696 10.892858 46 H 7.366176 6.634781 2.669534 8.621636 7.993178 47 H 11.257992 11.186919 4.656070 12.625308 12.564312 48 H 9.788225 8.844363 4.629661 11.017204 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076288 8.854081 0.000000 24 C 7.812917 2.538933 9.809070 0.000000 25 C 2.090476 7.665110 5.632908 7.936453 0.000000 26 C 8.854141 3.027681 11.109458 1.403571 9.051363 27 C 7.977929 3.776791 9.771471 1.403093 7.746597 28 C 9.890395 4.411200 12.214857 2.425722 9.873892 29 C 9.111337 4.959018 11.006279 2.426447 8.688037 30 C 10.011974 5.219548 12.173843 2.803580 9.712917 31 C 11.236847 6.624657 13.444648 4.232337 10.787688 32 H 4.950060 4.212256 4.841755 5.688400 6.038217 33 H 3.199774 3.826413 6.132546 4.651849 3.870960 34 H 2.647395 4.612496 5.109530 6.054400 4.137541 35 H 6.407852 4.868183 5.731295 4.899206 6.525042 36 H 6.153338 5.780614 4.319316 6.397737 6.581119 37 H 7.009286 4.632295 5.934584 5.357806 7.592442 38 H 3.677856 5.671846 5.127317 5.626451 3.140401 39 H 4.690071 7.285649 3.373301 7.430872 4.281883 40 H 5.052405 8.513986 2.162603 9.986608 6.332231 41 H 5.781119 9.439605 2.145292 9.847982 5.544020 42 H 1.081150 6.945823 5.172668 8.202907 3.150063 43 H 7.615150 1.080629 9.825364 2.948839 8.472390 44 H 3.136140 8.483316 6.223776 8.498381 1.081456 45 H 9.005961 2.731112 11.351987 2.165336 9.430433 46 H 7.377189 4.041457 8.868296 2.147004 7.039534 47 H 10.741301 5.070965 13.204118 3.408789 10.785281 48 H 9.438728 5.900825 11.160653 3.409767 8.789051 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809160 6.141688 8.077182 7.520988 8.393963 33 H 5.726917 4.968794 6.830301 6.206217 7.042110 34 H 7.078009 6.518617 8.298439 7.825386 8.634213 35 H 6.239152 4.685539 7.179504 5.872961 7.027560 36 H 7.693920 6.363903 8.753234 7.604925 8.719583 37 H 6.520968 5.546238 7.618157 6.798590 7.744304 38 H 6.947240 5.287114 7.803141 6.362841 7.553254 39 H 8.816958 7.036618 9.704622 8.113032 9.396320 40 H 11.152717 10.249109 12.390748 11.580722 12.592619 41 H 11.227069 9.504566 12.162626 10.585347 11.875638 42 H 9.175497 8.528852 10.292041 9.718099 10.544361 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611917 8.158370 10.322189 8.977900 10.035309 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359741 3.254419 0.000000 34 H 9.995506 2.607707 1.779207 0.000000 35 H 8.269366 3.059453 4.260707 4.746758 0.000000 36 H 9.998976 2.497796 4.715416 4.528803 1.776171 37 H 9.053524 2.474964 4.853549 4.877972 1.774253 38 H 8.720712 4.034410 2.598004 3.460426 3.488485 39 H 10.545586 4.314899 4.529921 4.582020 3.542636 40 H 13.950593 4.493969 6.149612 4.651046 6.443963 41 H 13.021035 5.801975 6.602776 6.117935 5.556872 42 H 11.815359 4.914414 3.582834 2.547754 6.843736 43 H 6.635426 5.144819 4.667955 5.394808 5.924300 44 H 11.012763 6.969254 4.765677 5.189723 7.119830 45 H 4.581345 6.841913 5.913990 7.086195 6.709230 46 H 4.597524 5.574532 4.499332 6.023922 3.819636 47 H 2.675549 8.954859 7.709778 9.131241 8.201744 48 H 2.676028 8.049924 6.707791 8.356769 6.084886 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163711 4.706428 2.416179 0.000000 40 H 4.939748 6.139082 6.057679 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420310 7.186798 4.508974 5.358823 4.694177 43 H 6.815410 5.592009 6.667449 8.346790 9.353491 44 H 7.264909 8.338174 3.664635 4.667072 7.150661 45 H 8.008654 6.741325 7.464009 9.318902 11.187815 46 H 5.527949 4.924927 4.392458 6.023758 9.496649 47 H 9.741284 8.536229 8.827635 10.760005 13.291293 48 H 7.847333 7.205652 6.459313 8.091251 11.925086 41 42 43 44 45 41 H 0.000000 42 H 6.243157 0.000000 43 H 10.485037 7.610280 0.000000 44 H 5.812578 4.167134 9.292785 0.000000 45 H 11.663407 9.204552 2.256692 10.073610 0.000000 46 H 8.488637 7.991833 4.794802 7.426639 4.297770 47 H 13.212221 11.095356 4.704870 11.240341 2.452713 48 H 10.531464 10.134496 6.345761 8.960509 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794897319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 1514. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000602 -0.000003053 -0.000002145 2 9 0.000000418 -0.000002208 -0.000000448 3 9 -0.000000278 0.000001475 0.000000257 4 8 -0.000000280 0.000001434 0.000000628 5 7 -0.000000072 -0.000000948 0.000003220 6 7 0.000000117 -0.000000232 -0.000001486 7 7 -0.000000057 0.000000362 0.000003639 8 7 0.000000083 -0.000001143 0.000005430 9 7 -0.000000463 0.000002182 -0.000000536 10 6 -0.000000066 0.000000036 0.000000187 11 6 0.000000045 -0.000000316 -0.000001594 12 6 0.000000215 -0.000001313 0.000001364 13 6 -0.000000108 0.000000459 0.000000171 14 6 -0.000000113 0.000001059 -0.000002735 15 6 0.000000226 -0.000001117 -0.000001577 16 6 0.000000077 -0.000000685 -0.000000256 17 6 -0.000000281 0.000001983 0.000000655 18 6 0.000000197 -0.000001213 -0.000001640 19 6 0.000000146 -0.000000391 -0.000000075 20 6 -0.000000462 0.000002355 0.000000552 21 6 0.000000238 -0.000001707 0.000003905 22 6 0.000000544 -0.000002814 -0.000001928 23 6 -0.000000216 0.000001146 0.000000261 24 6 0.000000165 -0.000000498 -0.000001388 25 6 -0.000000262 0.000000467 0.000005133 26 6 0.000000258 -0.000001381 -0.000001653 27 6 -0.000000221 0.000001073 -0.000000911 28 6 0.000000135 -0.000000733 -0.000001282 29 6 -0.000000429 0.000001791 -0.000000808 30 6 -0.000000260 0.000000869 -0.000000909 31 6 0.000000100 0.000001754 -0.000000921 32 1 0.000000293 -0.000001288 -0.000001985 33 1 0.000000220 -0.000001418 0.000001415 34 1 0.000000414 -0.000002391 0.000000969 35 1 -0.000000297 0.000001999 -0.000002385 36 1 -0.000000196 0.000001550 -0.000002722 37 1 -0.000000025 0.000000693 -0.000003974 38 1 -0.000000304 0.000001555 0.000001801 39 1 -0.000000542 0.000002907 0.000000772 40 1 0.000000234 -0.000001330 -0.000000399 41 1 -0.000000654 0.000003558 0.000000816 42 1 0.000000462 -0.000002854 0.000003513 43 1 0.000000713 -0.000003758 -0.000002166 44 1 -0.000000351 0.000001236 0.000006046 45 1 0.000000516 -0.000002594 -0.000002060 46 1 -0.000000288 0.000001760 -0.000000716 47 1 0.000000315 -0.000001353 -0.000001665 48 1 -0.000000505 0.000003035 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006046 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000041 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 22 102 DE= -5.41D-11 DEPred=-1.90D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00036 0.00171 0.00250 0.00347 0.00513 Eigenvalues --- 0.00574 0.00974 0.01283 0.01444 0.01493 Eigenvalues --- 0.01801 0.01890 0.01972 0.02054 0.02066 Eigenvalues --- 0.02124 0.02135 0.02157 0.02160 0.02174 Eigenvalues --- 0.02180 0.02190 0.02203 0.02211 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02297 0.02468 Eigenvalues --- 0.02506 0.02649 0.02913 0.03873 0.04851 Eigenvalues --- 0.04934 0.04997 0.05494 0.05601 0.05685 Eigenvalues --- 0.05863 0.05918 0.06295 0.06742 0.06868 Eigenvalues --- 0.07500 0.08133 0.08652 0.09366 0.12354 Eigenvalues --- 0.14531 0.14937 0.15791 0.15977 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16027 Eigenvalues --- 0.16043 0.16103 0.16143 0.16913 0.17246 Eigenvalues --- 0.18124 0.18693 0.20193 0.21887 0.21998 Eigenvalues --- 0.22678 0.22719 0.23393 0.23764 0.24147 Eigenvalues --- 0.24230 0.24613 0.24864 0.24984 0.25027 Eigenvalues --- 0.25116 0.25684 0.25882 0.26673 0.26894 Eigenvalues --- 0.27423 0.28538 0.29083 0.29678 0.30891 Eigenvalues --- 0.32317 0.32886 0.33400 0.34443 0.34508 Eigenvalues --- 0.34529 0.34562 0.34807 0.35037 0.35389 Eigenvalues --- 0.35398 0.35432 0.35439 0.35497 0.35564 Eigenvalues --- 0.35577 0.35636 0.35765 0.36025 0.36049 Eigenvalues --- 0.36274 0.41228 0.41958 0.42376 0.42388 Eigenvalues --- 0.42988 0.44221 0.45065 0.45518 0.46333 Eigenvalues --- 0.46645 0.47178 0.47383 0.47543 0.47802 Eigenvalues --- 0.47976 0.48819 0.49432 0.50227 0.52150 Eigenvalues --- 0.53048 0.54557 0.55922 0.56725 0.60875 Eigenvalues --- 0.64160 0.66715 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.32275436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49748 0.50252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.353637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716894 2.570069 2 9 0 -3.569140 -1.124054 1.740371 3 9 0 -7.011478 -1.113597 -1.428642 4 8 0 -0.871652 0.275443 -1.264319 5 7 0 -2.122064 2.042584 0.714935 6 7 0 1.547886 -1.021102 0.236547 7 7 0 -1.813700 2.737686 -0.402148 8 7 0 -3.474238 3.765180 0.724615 9 7 0 8.648131 0.957598 -1.666376 10 6 0 -1.559277 -0.214787 -0.140721 11 6 0 -0.888225 -1.566560 0.262672 12 6 0 -1.431726 0.804089 1.016681 13 6 0 -3.037260 -0.461098 -0.474550 14 6 0 -0.806524 -2.523758 -0.929629 15 6 0 0.476514 -1.386722 0.873042 16 6 0 -3.968857 -0.899541 0.467971 17 6 0 -3.518357 -0.256794 -1.770156 18 6 0 2.650205 -0.972069 1.061015 19 6 0 -5.304776 -1.125912 0.179653 20 6 0 -4.850682 -0.470449 -2.111013 21 6 0 -3.113221 2.666943 1.370260 22 6 0 2.403004 -1.318249 2.367218 23 6 0 -5.723125 -0.901912 -1.123825 24 6 0 3.945438 -0.566072 0.496039 25 6 0 -2.654856 3.758623 -0.352594 26 6 0 5.122835 -0.581180 1.259925 27 6 0 4.015320 -0.150184 -0.842177 28 6 0 6.332336 -0.190387 0.709822 29 6 0 5.219933 0.242340 -1.403902 30 6 0 6.388327 0.225270 -0.629186 31 6 0 7.633876 0.628830 -1.201110 32 1 0 -1.530541 -2.010861 1.029085 33 1 0 -0.372754 1.027406 1.169510 34 1 0 -1.852047 0.410569 1.942026 35 1 0 -0.151250 -2.114455 -1.699848 36 1 0 -1.797563 -2.688142 -1.360262 37 1 0 -0.407132 -3.488992 -0.607535 38 1 0 -1.065085 1.231412 -1.326224 39 1 0 -2.813445 0.072277 -2.525209 40 1 0 -5.990429 -1.464579 0.947118 41 1 0 -5.210741 -0.308461 -3.120711 42 1 0 -3.527639 2.296571 2.297604 43 1 0 3.086165 -1.357607 3.203580 44 1 0 -2.668029 4.520427 -1.120077 45 1 0 5.101824 -0.905795 2.294940 46 1 0 3.106845 -0.138726 -1.433665 47 1 0 7.236258 -0.206902 1.309272 48 1 0 5.262441 0.563407 -2.439313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081767 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720328 3.128545 4.804535 7 N 5.937194 4.752367 6.550035 2.773704 1.351343 8 N 7.162654 4.994534 6.399300 4.786186 2.189932 9 N 9.353060 12.853051 15.797775 9.552657 11.083543 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840940 12 C 3.678125 2.968164 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382713 2.819891 5.028590 15 C 1.750356 4.145910 7.838518 3.024675 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258185 9.978303 4.400789 5.655303 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836210 6.109234 4.205344 1.342262 22 C 1.712383 6.008091 10.152976 5.143082 5.873797 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637316 11.138141 5.197246 6.608145 25 C 7.079320 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722154 12.439992 6.560449 7.724617 27 C 4.975927 8.071060 11.084330 4.923602 6.700769 28 C 6.078851 9.998650 13.545579 7.484095 8.744316 29 C 6.293704 9.434050 12.306364 6.093275 7.850813 30 C 6.767361 10.324080 13.490236 7.287881 8.805455 31 C 8.192129 11.714627 14.750396 8.513101 10.042324 32 H 2.768075 2.334147 6.073399 3.304698 4.108407 33 H 3.279250 3.895067 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348559 3.355605 2.059644 35 H 4.382081 4.949543 6.938155 2.533826 5.195793 36 H 4.783436 3.898561 5.446905 3.106340 5.176051 37 H 3.817934 4.593897 7.066406 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937721 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872047 3.465964 6.136064 4.881242 2.131899 43 H 2.446990 6.818256 11.112129 6.188158 6.699277 44 H 8.012787 6.391738 7.120602 4.611688 3.131302 45 H 4.435238 8.691421 12.674396 7.053089 7.960773 46 H 4.906617 7.457490 10.165178 4.003580 6.059379 47 H 6.777928 10.852817 14.536720 8.520225 9.643216 48 H 7.117244 9.915347 12.429114 6.252250 8.165057 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687230 12.670879 0.000000 10 C 3.232172 2.974923 4.500669 10.387169 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580226 2.428534 3.609047 10.431964 1.547242 13 C 4.673631 3.425574 4.414789 11.831378 1.535104 14 C 3.026745 5.382883 7.028795 10.102135 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930304 2.577881 17 C 5.502530 3.707318 4.733086 12.227385 2.548493 18 C 1.377410 5.985781 7.750064 6.865668 4.442677 19 C 6.853700 5.239608 5.250774 14.227876 3.868017 20 C 6.837830 4.736624 5.279767 13.581420 3.844575 21 C 6.050859 2.198907 1.324127 12.266720 3.605853 22 C 2.315013 6.473067 7.942378 7.775022 4.817371 23 C 7.398136 5.389906 5.500542 14.501212 4.333159 24 C 2.454108 6.699942 8.594392 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718757 4.127126 26 C 3.744475 7.867202 9.648164 4.833093 6.837154 27 C 2.830260 6.520037 8.595254 4.834193 5.618927 28 C 4.879041 8.727428 10.574291 3.510996 7.937353 29 C 4.215601 7.530090 9.619231 3.511841 6.911026 30 C 5.072751 8.581202 10.565696 2.592061 7.974751 31 C 6.467488 9.712996 11.701935 1.163303 9.292479 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958997 2.733403 4.160834 9.456399 2.160460 34 H 4.064220 3.303346 3.920077 11.116364 2.194224 35 H 2.798591 5.290655 7.175679 9.320286 2.832341 36 H 4.064585 5.509795 6.985936 11.067866 2.767949 37 H 3.259609 6.386871 7.987788 10.143525 3.502252 38 H 3.787306 1.919166 4.053386 9.723026 1.934201 39 H 5.276740 3.551237 4.963420 11.527754 2.709451 40 H 7.584707 6.076562 5.807848 15.066012 4.730802 41 H 7.580111 5.311260 5.864855 13.992367 4.714054 42 H 6.404363 3.228132 2.152663 12.874602 4.015819 43 H 3.358992 7.333579 8.684878 7.746749 5.836996 44 H 7.093864 2.103204 2.150176 11.876349 4.960919 45 H 4.108619 8.268839 9.891044 5.633875 7.126022 46 H 2.449194 5.792195 7.950428 5.653489 4.842538 47 H 5.845617 9.669607 11.438268 3.493412 8.914257 48 H 4.844462 7.677844 9.828090 3.495099 7.240507 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280114 2.220857 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586222 6.197324 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180837 6.531313 24 C 4.941633 5.573356 7.050612 5.333498 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703761 8.343259 6.612492 4.731477 27 C 5.222218 5.834063 7.068995 5.375097 4.122396 28 C 7.364123 7.833505 9.448034 7.687375 5.979006 29 C 6.584769 7.100659 8.339050 6.647888 5.508026 30 C 7.546806 8.012312 9.451809 7.708002 6.309100 31 C 8.921244 9.334583 10.751231 9.014037 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129725 35 H 2.166750 4.187726 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148917 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359828 6.873494 8.608862 6.922732 4.862774 46 H 4.569119 5.243254 6.226865 4.610519 3.714436 47 H 8.303690 8.731647 10.430331 8.664112 6.875784 48 H 7.047565 7.537486 8.590398 6.974386 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824830 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777042 4.309824 6.823132 4.539406 4.998126 22 C 6.662062 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806377 1.470258 9.272539 9.174834 25 C 4.909014 4.344962 7.247165 5.582477 5.079246 26 C 9.131670 9.162795 2.511226 10.497561 10.528367 27 C 8.125582 7.591363 2.482171 9.426577 8.962058 28 C 10.328406 10.158290 3.780536 11.686688 11.536699 29 C 9.446780 8.760194 3.762194 10.730763 10.120541 30 C 10.475696 9.983816 4.273635 11.798668 11.357603 31 C 11.821385 11.201805 5.702373 13.129902 12.565847 32 H 2.737748 3.855374 4.307987 3.968566 4.822491 33 H 4.139715 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846200 4.095798 5.573919 4.995645 36 H 3.355002 3.006758 5.346974 4.136719 3.847508 37 H 4.532973 4.634491 4.297240 5.494609 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802752 7.097811 4.399695 5.370545 43 H 7.580681 8.340836 2.220200 8.922203 9.592992 44 H 5.795696 4.895662 7.950364 6.365758 5.536675 45 H 9.252843 9.552681 2.745432 10.621686 10.892856 46 H 7.366180 6.634792 2.669534 8.621641 7.993189 47 H 11.257980 11.186916 4.656071 12.625298 12.564311 48 H 9.788226 8.844372 4.629661 11.017207 10.171130 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076297 8.854078 0.000000 24 C 7.812894 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632909 7.936437 0.000000 26 C 8.854101 3.027680 11.109455 1.403571 9.051330 27 C 7.977918 3.776792 9.771475 1.403093 7.746593 28 C 9.890352 4.411200 12.214855 2.425722 9.873855 29 C 9.111319 4.959019 11.006284 2.426447 8.688026 30 C 10.011941 5.219549 12.173844 2.803580 9.712890 31 C 11.236811 6.624658 13.444650 4.232337 10.787658 32 H 4.950064 4.212255 4.841751 5.688401 6.038217 33 H 3.199772 3.826413 6.132547 4.651829 3.870960 34 H 2.647395 4.612490 5.109530 6.054381 4.137541 35 H 6.407855 4.868181 5.731305 4.899211 6.525043 36 H 6.153344 5.780613 4.319323 6.397742 6.581118 37 H 7.009288 4.632294 5.934587 5.357817 7.592442 38 H 3.677857 5.671854 5.127316 5.626449 3.140401 39 H 4.690079 7.285654 3.373301 7.430877 4.281887 40 H 5.052410 8.513978 2.162603 9.986603 6.332230 41 H 5.781128 9.439606 2.145292 9.847988 5.544023 42 H 1.081150 6.945812 5.172681 8.202880 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472397 44 H 3.136140 8.483322 6.223775 8.498367 1.081456 45 H 9.005912 2.731111 11.351982 2.165336 9.430393 46 H 7.377194 4.041458 8.868304 2.147003 7.039548 47 H 10.741248 5.070965 13.204113 3.408790 10.785236 48 H 9.438719 5.900826 11.160660 3.409767 8.789049 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520987 8.393964 33 H 5.726886 4.968782 6.830268 6.206201 7.042084 34 H 7.077980 6.518606 8.298410 7.825371 8.634190 35 H 6.239163 4.685538 7.179515 5.872962 7.027567 36 H 7.693931 6.363902 8.753245 7.604925 8.719589 37 H 6.520990 5.546239 7.618180 6.798596 7.744319 38 H 6.947230 5.287118 7.803130 6.362842 7.553247 39 H 8.816960 7.036627 9.704625 8.113040 9.396325 40 H 11.152707 10.249108 12.390739 11.580720 12.592614 41 H 11.227072 9.504576 12.162630 10.585357 11.875645 42 H 9.175453 8.528837 10.291994 9.718078 10.544325 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611887 8.158369 10.322154 8.977892 10.035285 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359714 3.254422 0.000000 34 H 9.995482 2.607710 1.779207 0.000000 35 H 8.269373 3.059453 4.260701 4.746757 0.000000 36 H 9.998984 2.497797 4.715413 4.528805 1.776171 37 H 9.053540 2.474963 4.853547 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488483 39 H 10.545592 4.314895 4.529922 4.582021 3.542640 40 H 13.950588 4.493967 6.149611 4.651046 6.443972 41 H 13.021043 5.801970 6.602777 6.117936 5.556881 42 H 11.815320 4.914419 3.582831 2.547754 6.843741 43 H 6.635428 5.144818 4.667960 5.394804 5.924296 44 H 11.012735 6.969254 4.765678 5.189724 7.119830 45 H 4.581345 6.841917 5.913955 7.086161 6.709245 46 H 4.597525 5.574530 4.499332 6.023921 3.819626 47 H 2.675550 8.954862 7.709741 9.131207 8.201758 48 H 2.676029 8.049923 6.707780 8.356759 6.084883 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694187 43 H 6.815408 5.592006 6.667460 8.346796 9.353482 44 H 7.264906 8.338174 3.664635 4.667074 7.150659 45 H 8.008670 6.741355 7.463996 9.318902 11.187803 46 H 5.527941 4.924917 4.392473 6.023771 9.496652 47 H 9.741298 8.536256 8.827620 10.760006 13.291281 48 H 7.847330 7.205651 6.459318 8.091262 11.925088 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610271 0.000000 44 H 5.812579 4.167134 9.292796 0.000000 45 H 11.663408 9.204498 2.256688 10.073571 0.000000 46 H 8.488649 7.991835 4.794804 7.426655 4.297771 47 H 13.212224 11.095299 4.704869 11.240297 2.452713 48 H 10.531477 10.134483 6.345764 8.960510 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797255642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1624 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3053 1661. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000595 -0.000003080 -0.000002054 2 9 0.000000390 -0.000002215 -0.000000463 3 9 -0.000000261 0.000001483 0.000000253 4 8 -0.000000291 0.000001477 0.000000606 5 7 0.000000175 -0.000000901 0.000002841 6 7 0.000000069 -0.000000312 -0.000001402 7 7 -0.000000219 0.000000437 0.000003849 8 7 -0.000000022 -0.000000880 0.000005304 9 7 -0.000000368 0.000002210 -0.000000578 10 6 0.000000021 0.000000142 0.000000207 11 6 0.000000154 -0.000000411 -0.000001579 12 6 0.000000190 -0.000001275 0.000001366 13 6 -0.000000050 0.000000450 0.000000215 14 6 -0.000000129 0.000001077 -0.000002740 15 6 0.000000205 -0.000000980 -0.000001712 16 6 0.000000164 -0.000000696 -0.000000090 17 6 -0.000000425 0.000001998 0.000000462 18 6 0.000000320 -0.000001195 -0.000001598 19 6 -0.000000030 -0.000000401 -0.000000183 20 6 -0.000000406 0.000002355 0.000000580 21 6 0.000000212 -0.000001799 0.000003954 22 6 0.000000536 -0.000002762 -0.000002022 23 6 -0.000000185 0.000001144 0.000000257 24 6 0.000000091 -0.000000508 -0.000001417 25 6 -0.000000084 0.000000174 0.000005162 26 6 0.000000238 -0.000001385 -0.000001701 27 6 -0.000000155 0.000001084 -0.000000850 28 6 0.000000161 -0.000000682 -0.000001490 29 6 -0.000000304 0.000001808 -0.000000692 30 6 -0.000000133 0.000000911 -0.000000963 31 6 -0.000000295 0.000001628 -0.000000746 32 1 0.000000275 -0.000001323 -0.000001957 33 1 0.000000214 -0.000001445 0.000001411 34 1 0.000000397 -0.000002395 0.000000987 35 1 -0.000000300 0.000001994 -0.000002385 36 1 -0.000000217 0.000001540 -0.000002732 37 1 -0.000000021 0.000000678 -0.000003980 38 1 -0.000000307 0.000001519 0.000001800 39 1 -0.000000530 0.000002916 0.000000793 40 1 0.000000261 -0.000001331 -0.000000365 41 1 -0.000000640 0.000003549 0.000000852 42 1 0.000000387 -0.000002883 0.000003650 43 1 0.000000715 -0.000003771 -0.000002168 44 1 -0.000000382 0.000001245 0.000006083 45 1 0.000000516 -0.000002632 -0.000002048 46 1 -0.000000293 0.000001789 -0.000000724 47 1 0.000000287 -0.000001392 -0.000001669 48 1 -0.000000526 0.000003046 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001649 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 0.000000022 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 22 103 DE= 2.00D-11 DEPred=-7.35D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00039 0.00217 0.00262 0.00339 0.00510 Eigenvalues --- 0.00579 0.00975 0.01272 0.01450 0.01491 Eigenvalues --- 0.01802 0.01912 0.01973 0.02054 0.02066 Eigenvalues --- 0.02124 0.02133 0.02155 0.02163 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02297 0.02459 Eigenvalues --- 0.02505 0.02655 0.02924 0.03872 0.04839 Eigenvalues --- 0.04912 0.04943 0.05489 0.05595 0.05683 Eigenvalues --- 0.05842 0.05910 0.06262 0.06734 0.06858 Eigenvalues --- 0.07493 0.08120 0.08634 0.09371 0.12334 Eigenvalues --- 0.14253 0.14744 0.15753 0.15978 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16026 Eigenvalues --- 0.16043 0.16102 0.16142 0.16935 0.17213 Eigenvalues --- 0.18103 0.18815 0.20250 0.21485 0.22003 Eigenvalues --- 0.22567 0.22729 0.23401 0.23752 0.24150 Eigenvalues --- 0.24184 0.24631 0.24866 0.24986 0.25028 Eigenvalues --- 0.25112 0.25688 0.25871 0.26556 0.26955 Eigenvalues --- 0.27391 0.28436 0.29204 0.29703 0.30608 Eigenvalues --- 0.32239 0.32864 0.33573 0.34443 0.34505 Eigenvalues --- 0.34528 0.34555 0.34818 0.35033 0.35374 Eigenvalues --- 0.35395 0.35410 0.35437 0.35496 0.35549 Eigenvalues --- 0.35571 0.35636 0.35719 0.36000 0.36027 Eigenvalues --- 0.36285 0.41295 0.42003 0.42090 0.42384 Eigenvalues --- 0.42984 0.43967 0.44901 0.45523 0.46324 Eigenvalues --- 0.46631 0.47135 0.47363 0.47542 0.47759 Eigenvalues --- 0.47982 0.48781 0.49302 0.50024 0.52080 Eigenvalues --- 0.53026 0.54501 0.55900 0.56739 0.60916 Eigenvalues --- 0.64205 0.66513 1.26243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.71800078D-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: 0.67705 0.32295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 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-3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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 0.000013 0.000004 NO Predicted change in Energy=-1.818481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716869 2.570077 2 9 0 -3.569145 -1.124061 1.740367 3 9 0 -7.011471 -1.113607 -1.428659 4 8 0 -0.871651 0.275453 -1.264310 5 7 0 -2.122076 2.042586 0.714943 6 7 0 1.547889 -1.021098 0.236549 7 7 0 -1.813708 2.737692 -0.402136 8 7 0 -3.474261 3.765173 0.724618 9 7 0 8.648139 0.957568 -1.666391 10 6 0 -1.559277 -0.214782 -0.140716 11 6 0 -0.888222 -1.566553 0.262677 12 6 0 -1.431735 0.804092 1.016689 13 6 0 -3.037258 -0.461096 -0.474550 14 6 0 -0.806519 -2.523750 -0.929624 15 6 0 0.476516 -1.386712 0.873047 16 6 0 -3.968857 -0.899546 0.467966 17 6 0 -3.518352 -0.256790 -1.770157 18 6 0 2.650208 -0.972060 1.061017 19 6 0 -5.304775 -1.125921 0.179643 20 6 0 -4.850674 -0.470449 -2.111020 21 6 0 -3.113243 2.666937 1.370262 22 6 0 2.403007 -1.318229 2.367223 23 6 0 -5.723120 -0.901918 -1.123836 24 6 0 3.945442 -0.566071 0.496038 25 6 0 -2.654870 3.758624 -0.352585 26 6 0 5.122841 -0.581186 1.259920 27 6 0 4.015323 -0.150185 -0.842179 28 6 0 6.332343 -0.190400 0.709814 29 6 0 5.219938 0.242331 -1.403907 30 6 0 6.388333 0.225255 -0.629195 31 6 0 7.633883 0.628807 -1.201122 32 1 0 -1.530537 -2.010857 1.029090 33 1 0 -0.372764 1.027414 1.169523 34 1 0 -1.852058 0.410569 1.942032 35 1 0 -0.151248 -2.114445 -1.699844 36 1 0 -1.797558 -2.688138 -1.360256 37 1 0 -0.407123 -3.488983 -0.607531 38 1 0 -1.065085 1.231422 -1.326212 39 1 0 -2.813439 0.072286 -2.525207 40 1 0 -5.990429 -1.464593 0.947104 41 1 0 -5.210731 -0.308458 -3.120719 42 1 0 -3.527666 2.296559 2.297602 43 1 0 3.086167 -1.357580 3.203585 44 1 0 -2.668042 4.520431 -1.120065 45 1 0 5.101830 -0.905800 2.294935 46 1 0 3.106847 -0.138722 -1.433666 47 1 0 7.236266 -0.206920 1.309262 48 1 0 5.262445 0.563397 -2.439319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615393 4.273546 6.297133 0.000000 5 N 5.081758 3.629484 6.201835 2.933217 0.000000 6 N 2.562413 5.334426 8.720327 3.128545 4.804546 7 N 5.937182 4.752369 6.550037 2.773705 1.351343 8 N 7.162646 4.994532 6.399292 4.786184 2.189932 9 N 9.353060 12.853062 15.797774 9.552662 11.083571 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678117 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914325 4.089020 6.382708 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260104 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258192 9.978304 4.400787 5.655312 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663331 21 C 5.965108 3.836207 6.109226 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143076 5.873796 23 C 7.497424 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637324 11.138141 5.197246 6.608160 25 C 7.079309 5.390451 6.623937 4.017910 2.090042 26 C 4.703976 8.722164 12.439993 6.560449 7.724636 27 C 4.975927 8.071067 11.084327 4.923604 6.700787 28 C 6.078851 9.998661 13.545580 7.484097 8.744338 29 C 6.293704 9.434058 12.306361 6.093278 7.850835 30 C 6.767361 10.324090 13.490235 7.287884 8.805479 31 C 8.192129 11.714637 14.750395 8.513105 10.042351 32 H 2.768077 2.334147 6.073403 3.304698 4.108406 33 H 3.279238 3.895068 7.443584 2.595742 2.072995 34 H 3.419286 2.311741 6.348559 3.355605 2.059644 35 H 4.382085 4.949539 6.938146 2.533828 5.195793 36 H 4.783440 3.898553 5.446899 3.106345 5.176051 37 H 3.817942 4.593894 7.066404 3.849431 5.940391 38 H 5.212321 4.606791 6.392899 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324151 3.854690 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457059 42 H 5.872043 3.465959 6.136053 4.881240 2.131899 43 H 2.446990 6.818264 11.112133 6.188151 6.699274 44 H 8.012775 6.391740 7.120602 4.611688 3.131301 45 H 4.435237 8.691432 12.674399 7.053088 7.960790 46 H 4.906617 7.457496 10.165174 4.003581 6.059394 47 H 6.777928 10.852829 14.536722 8.520227 9.643239 48 H 7.117244 9.915355 12.429110 6.252254 8.165079 6 7 8 9 10 6 N 0.000000 7 N 5.082987 0.000000 8 N 6.954753 2.254490 0.000000 9 N 7.612480 10.687255 12.670918 0.000000 10 C 3.232175 2.974925 4.500667 10.387177 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580237 2.428534 3.609047 10.431986 1.547241 13 C 4.673632 3.425576 4.414785 11.831382 1.535104 14 C 3.026741 5.382885 7.028792 10.102126 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697882 12.930311 2.577881 17 C 5.502529 3.707320 4.733078 12.227385 2.548493 18 C 1.377410 5.985785 7.750075 6.865668 4.442679 19 C 6.853702 5.239611 5.250769 14.227880 3.868017 20 C 6.837829 4.736626 5.279758 13.581417 3.844575 21 C 6.050872 2.198907 1.324127 12.266756 3.605851 22 C 2.315013 6.473061 7.942380 7.775022 4.817369 23 C 7.398136 5.389909 5.500535 14.501212 4.333159 24 C 2.454107 6.699953 8.594412 5.395640 5.552548 25 C 6.391871 1.323749 1.353444 11.718789 4.127126 26 C 3.744475 7.867216 9.648188 4.833093 6.837158 27 C 2.830260 6.520052 8.595275 4.834194 5.618932 28 C 4.879041 8.727445 10.574321 3.510996 7.937359 29 C 4.215601 7.530109 9.619258 3.511841 6.911032 30 C 5.072751 8.581222 10.565727 2.592061 7.974758 31 C 6.467488 9.713019 11.701971 1.163303 9.292486 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959012 2.733401 4.160835 9.456425 2.160460 34 H 4.064232 3.303346 3.920077 11.116387 2.194224 35 H 2.798587 5.290658 7.175677 9.320278 2.832340 36 H 4.064582 5.509799 6.985932 11.067858 2.767950 37 H 3.259601 6.386873 7.987786 10.143509 3.502252 38 H 3.787308 1.919168 4.053384 9.723037 1.934201 39 H 5.276738 3.551237 4.963412 11.527752 2.709451 40 H 7.584709 6.076565 5.807843 15.066018 4.730801 41 H 7.580109 5.311261 5.864845 13.992361 4.714054 42 H 6.404377 3.228132 2.152663 12.874641 4.015816 43 H 3.358992 7.333571 8.684877 7.746748 5.836994 44 H 7.093872 2.103204 2.150176 11.876381 4.960919 45 H 4.108618 8.268851 9.891068 5.633875 7.126026 46 H 2.449195 5.792208 7.950444 5.653489 4.842543 47 H 5.845616 9.669625 11.438301 3.493412 8.914263 48 H 4.844463 7.677865 9.828118 3.495099 7.240513 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451847 5.913233 4.280111 2.220857 19 C 4.439255 4.407497 2.451854 4.839288 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531314 24 C 4.941632 5.573370 7.050614 5.333493 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172384 6.703776 8.343262 6.612485 4.731477 27 C 5.222218 5.834079 7.068997 5.375092 4.122396 28 C 7.364122 7.833523 9.448038 7.687368 5.979006 29 C 6.584769 7.100677 8.339053 6.647882 5.508026 30 C 7.546805 8.012331 9.451813 7.707995 6.309100 31 C 8.921244 9.334604 10.751235 9.014028 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129729 35 H 2.166750 4.187727 3.544568 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784899 3.750720 39 H 3.763582 3.871650 2.130677 3.648701 4.949809 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631541 5.712856 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940811 6.407418 5.623995 43 H 4.948574 5.465051 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359826 6.873508 8.608866 6.922725 4.862773 46 H 4.569120 5.243268 6.226866 4.610515 3.714437 47 H 8.303689 8.731665 10.430335 8.664104 6.875784 48 H 7.047565 7.537504 8.590400 6.974380 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777037 4.309817 6.823144 4.539400 4.998118 22 C 6.662066 7.301167 1.373723 8.014511 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921371 7.806376 1.470258 9.272542 9.174832 25 C 4.909013 4.344959 7.247172 5.582476 5.079244 26 C 9.131676 9.162794 2.511226 10.497566 10.528366 27 C 8.125586 7.591361 2.482171 9.426579 8.962055 28 C 10.328412 10.158290 3.780536 11.686693 11.536698 29 C 9.446785 8.760192 3.762194 10.730765 10.120538 30 C 10.475702 9.983815 4.273635 11.798672 11.357601 31 C 11.821391 11.201804 5.702373 13.129906 12.565844 32 H 2.737750 3.855378 4.307987 3.968569 4.822495 33 H 4.139715 4.492841 3.626022 5.471877 5.749542 34 H 2.893114 4.123378 4.791477 4.169901 5.118117 35 H 4.555164 3.846195 4.095797 5.573912 4.995638 36 H 3.354995 3.006759 5.346972 4.136711 3.847506 37 H 4.532971 4.634491 4.297234 5.494606 5.578277 38 H 4.023927 2.903511 4.935342 5.079334 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709084 4.802743 7.097827 4.399685 5.370534 43 H 7.580685 8.340834 2.220200 8.922208 9.592991 44 H 5.795697 4.895660 7.950369 6.365759 5.536674 45 H 9.252849 9.552681 2.745432 10.621692 10.892856 46 H 7.366182 6.634789 2.669534 8.621641 7.993184 47 H 11.257988 11.186917 4.656070 12.625304 12.564311 48 H 9.788230 8.844370 4.629661 11.017209 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076289 8.854081 0.000000 24 C 7.812914 2.538933 9.809071 0.000000 25 C 2.090476 7.665110 5.632907 7.936452 0.000000 26 C 8.854126 3.027680 11.109456 1.403571 9.051348 27 C 7.977939 3.776791 9.771474 1.403093 7.746610 28 C 9.890382 4.411200 12.214856 2.425722 9.873879 29 C 9.111346 4.959019 11.006283 2.426447 8.688049 30 C 10.011972 5.219549 12.173844 2.803580 9.712916 31 C 11.236845 6.624658 13.444650 4.232337 10.787688 32 H 4.950061 4.212256 4.841755 5.688400 6.038217 33 H 3.199774 3.826412 6.132546 4.651847 3.870960 34 H 2.647395 4.612494 5.109530 6.054397 4.137541 35 H 6.407853 4.868183 5.731297 4.899207 6.525042 36 H 6.153338 5.780614 4.319318 6.397737 6.581119 37 H 7.009286 4.632296 5.934585 5.357807 7.592442 38 H 3.677856 5.671847 5.127317 5.626452 3.140401 39 H 4.690072 7.285650 3.373301 7.430873 4.281883 40 H 5.052405 8.513984 2.162603 9.986607 6.332230 41 H 5.781119 9.439605 2.145292 9.847984 5.544020 42 H 1.081150 6.945820 5.172670 8.202903 3.150063 43 H 7.615149 1.080629 9.825363 2.948840 8.472391 44 H 3.136140 8.483317 6.223775 8.498380 1.081456 45 H 9.005936 2.731111 11.351984 2.165336 9.430409 46 H 7.377211 4.041458 8.868302 2.147003 7.039561 47 H 10.741280 5.070965 13.204116 3.408790 10.785261 48 H 9.438746 5.900826 11.160658 3.409767 8.789074 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141687 8.077183 7.520987 8.393963 33 H 5.726905 4.968802 6.830290 6.206224 7.042108 34 H 7.077998 6.518622 8.298430 7.825390 8.634211 35 H 6.239158 4.685533 7.179509 5.872955 7.027560 36 H 7.693925 6.363898 8.753238 7.604920 8.719583 37 H 6.520978 5.546229 7.618166 6.798583 7.744305 38 H 6.947234 5.287123 7.803136 6.362849 7.553255 39 H 8.816957 7.036623 9.704622 8.113037 9.396322 40 H 11.152714 10.249111 12.390746 11.580724 12.592619 41 H 11.227069 9.504571 12.162626 10.585351 11.875640 42 H 9.175482 8.528861 10.292027 9.718107 10.544358 43 H 2.920387 4.323118 4.256625 5.323690 5.300931 44 H 9.611903 8.158385 10.322176 8.977914 10.035309 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359739 3.254420 0.000000 34 H 9.995505 2.607708 1.779207 0.000000 35 H 8.269366 3.059453 4.260706 4.746758 0.000000 36 H 9.998976 2.497796 4.715415 4.528803 1.776171 37 H 9.053525 2.474964 4.853549 4.877972 1.774253 38 H 8.720713 4.034410 2.598004 3.460426 3.488485 39 H 10.545589 4.314898 4.529921 4.582020 3.542637 40 H 13.950594 4.493969 6.149612 4.651046 6.443965 41 H 13.021038 5.801974 6.602776 6.117935 5.556874 42 H 11.815356 4.914415 3.582834 2.547754 6.843737 43 H 6.635427 5.144819 4.667956 5.394806 5.924299 44 H 11.012764 6.969254 4.765677 5.189723 7.119830 45 H 4.581345 6.841915 5.913971 7.086178 6.709240 46 H 4.597525 5.574530 4.499351 6.023935 3.819622 47 H 2.675550 8.954860 7.709763 9.131228 8.201752 48 H 2.676029 8.049922 6.707804 8.356778 6.084877 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163710 4.706428 2.416179 0.000000 40 H 4.939750 6.139084 6.057679 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420311 7.186799 4.508975 5.358824 4.694178 43 H 6.815409 5.592009 6.667451 8.346791 9.353489 44 H 7.264909 8.338174 3.664635 4.667072 7.150660 45 H 8.008664 6.741343 7.463998 9.318900 11.187810 46 H 5.527938 4.924909 4.392477 6.023767 9.496653 47 H 9.741291 8.536242 8.827626 10.760003 13.291289 48 H 7.847325 7.205639 6.459327 8.091258 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243158 0.000000 43 H 10.485037 7.610278 0.000000 44 H 5.812577 4.167134 9.292787 0.000000 45 H 11.663406 9.204527 2.256689 10.073585 0.000000 46 H 8.488643 7.991853 4.794804 7.426668 4.297770 47 H 13.212221 11.095335 4.704869 11.240320 2.452713 48 H 10.531470 10.134511 6.345763 8.960534 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794620548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2320 1855. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003104 -0.000002083 2 9 0.000000437 -0.000002212 -0.000000419 3 9 -0.000000181 0.000001494 0.000000292 4 8 -0.000000292 0.000001478 0.000000598 5 7 0.000000295 -0.000000886 0.000002662 6 7 0.000000243 -0.000000193 -0.000001417 7 7 -0.000000378 0.000000414 0.000003930 8 7 -0.000000095 -0.000000729 0.000005318 9 7 -0.000000325 0.000002241 -0.000000596 10 6 0.000000060 0.000000144 0.000000215 11 6 0.000000080 -0.000000342 -0.000001610 12 6 0.000000133 -0.000001214 0.000001430 13 6 0.000000003 0.000000468 0.000000149 14 6 -0.000000104 0.000001056 -0.000002743 15 6 0.000000167 -0.000001107 -0.000001605 16 6 0.000000041 -0.000000734 -0.000000080 17 6 -0.000000452 0.000001985 0.000000435 18 6 0.000000275 -0.000001219 -0.000001629 19 6 0.000000022 -0.000000390 -0.000000153 20 6 -0.000000431 0.000002339 0.000000632 21 6 0.000000262 -0.000001919 0.000004089 22 6 0.000000583 -0.000002759 -0.000002080 23 6 -0.000000256 0.000001169 0.000000156 24 6 0.000000088 -0.000000504 -0.000001432 25 6 0.000000068 0.000000083 0.000005051 26 6 0.000000139 -0.000001400 -0.000001711 27 6 -0.000000173 0.000001053 -0.000000790 28 6 0.000000184 -0.000000722 -0.000001324 29 6 -0.000000451 0.000001793 -0.000000767 30 6 -0.000000145 0.000000926 -0.000000988 31 6 -0.000000228 0.000001637 -0.000000768 32 1 0.000000253 -0.000001300 -0.000001959 33 1 0.000000189 -0.000001453 0.000001406 34 1 0.000000404 -0.000002417 0.000000991 35 1 -0.000000293 0.000002007 -0.000002387 36 1 -0.000000221 0.000001550 -0.000002727 37 1 -0.000000027 0.000000686 -0.000003965 38 1 -0.000000301 0.000001501 0.000001814 39 1 -0.000000526 0.000002892 0.000000799 40 1 0.000000245 -0.000001323 -0.000000374 41 1 -0.000000634 0.000003547 0.000000850 42 1 0.000000379 -0.000002882 0.000003682 43 1 0.000000692 -0.000003769 -0.000002176 44 1 -0.000000397 0.000001264 0.000006067 45 1 0.000000537 -0.000002613 -0.000002060 46 1 -0.000000256 0.000001780 -0.000000714 47 1 0.000000311 -0.000001368 -0.000001666 48 1 -0.000000505 0.000003054 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000043 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 22 104 DE= 3.09D-11 DEPred=-1.82D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00033 0.00232 0.00272 0.00340 0.00518 Eigenvalues --- 0.00574 0.00968 0.01284 0.01441 0.01492 Eigenvalues --- 0.01801 0.01878 0.01980 0.02055 0.02067 Eigenvalues --- 0.02124 0.02135 0.02157 0.02161 0.02174 Eigenvalues --- 0.02179 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02469 Eigenvalues --- 0.02506 0.02646 0.02892 0.03872 0.04834 Eigenvalues --- 0.04911 0.04946 0.05492 0.05597 0.05684 Eigenvalues --- 0.05851 0.05908 0.06284 0.06739 0.06866 Eigenvalues --- 0.07489 0.08127 0.08625 0.09373 0.12343 Eigenvalues --- 0.14395 0.14865 0.15721 0.15973 0.16001 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16022 Eigenvalues --- 0.16045 0.16102 0.16144 0.16899 0.17191 Eigenvalues --- 0.18154 0.18835 0.20120 0.21622 0.22010 Eigenvalues --- 0.22608 0.22721 0.23383 0.23754 0.24130 Eigenvalues --- 0.24179 0.24602 0.24871 0.24980 0.25022 Eigenvalues --- 0.25115 0.25687 0.25870 0.26629 0.26960 Eigenvalues --- 0.27398 0.28396 0.28919 0.29620 0.30525 Eigenvalues --- 0.32195 0.32824 0.33443 0.34441 0.34509 Eigenvalues --- 0.34519 0.34544 0.34807 0.34982 0.35371 Eigenvalues --- 0.35394 0.35410 0.35437 0.35495 0.35558 Eigenvalues --- 0.35576 0.35640 0.35720 0.35978 0.36003 Eigenvalues --- 0.36250 0.41261 0.41939 0.42231 0.42389 Eigenvalues --- 0.42982 0.44100 0.44897 0.45514 0.46316 Eigenvalues --- 0.46634 0.47093 0.47338 0.47537 0.47703 Eigenvalues --- 0.47961 0.48826 0.49141 0.49930 0.52219 Eigenvalues --- 0.53018 0.54444 0.55903 0.56705 0.60587 Eigenvalues --- 0.64237 0.66325 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.17500229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89125 0.10875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 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0.00000 -0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 -0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 -0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 -0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 0.00000 -0.00000 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D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 -0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00001 0.00001 -0.92027 D31 1.24953 0.00000 0.00000 0.00001 0.00001 1.24954 D32 -2.98550 0.00000 0.00000 0.00001 0.00001 -2.98549 D33 -2.99049 0.00000 0.00000 0.00001 0.00001 -2.99048 D34 -0.82067 0.00000 0.00000 0.00001 0.00001 -0.82066 D35 1.22749 0.00000 0.00000 0.00001 0.00001 1.22750 D36 1.17589 0.00000 0.00000 0.00001 0.00001 1.17590 D37 -2.93748 0.00000 0.00000 0.00001 0.00001 -2.93747 D38 -0.88933 0.00000 0.00000 0.00001 0.00001 -0.88932 D39 1.15858 -0.00000 -0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 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1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93367 0.00000 0.00000 0.00002 0.00002 1.93369 D64 -1.23943 0.00000 0.00000 0.00002 0.00002 -1.23941 D65 -2.16757 0.00000 0.00000 0.00002 0.00002 -2.16755 D66 0.94252 0.00000 0.00000 0.00002 0.00002 0.94254 D67 -0.10431 0.00000 0.00000 0.00002 0.00002 -0.10429 D68 3.00578 0.00000 0.00000 0.00002 0.00002 3.00580 D69 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 -0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 -0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 -0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 0.00000 -0.00000 0.00000 0.00000 -3.13771 D87 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D89 -3.06630 -0.00000 -0.00000 0.00001 0.00001 -3.06630 D90 0.07584 -0.00000 -0.00000 0.00001 0.00001 0.07585 D91 0.07833 -0.00000 -0.00000 0.00001 0.00001 0.07833 D92 -3.06272 0.00000 -0.00000 0.00001 0.00001 -3.06271 D93 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.998733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716919 2.570065 2 9 0 -3.569136 -1.124041 1.740379 3 9 0 -7.011486 -1.113587 -1.428621 4 8 0 -0.871654 0.275426 -1.264331 5 7 0 -2.122048 2.042584 0.714919 6 7 0 1.547882 -1.021106 0.236548 7 7 0 -1.813687 2.737676 -0.402171 8 7 0 -3.474210 3.765189 0.724597 9 7 0 8.648119 0.957641 -1.666358 10 6 0 -1.559275 -0.214795 -0.140727 11 6 0 -0.888228 -1.566569 0.262670 12 6 0 -1.431716 0.804086 1.016669 13 6 0 -3.037261 -0.461101 -0.474548 14 6 0 -0.806530 -2.523771 -0.929627 15 6 0 0.476511 -1.386734 0.873041 16 6 0 -3.968856 -0.899534 0.467979 17 6 0 -3.518362 -0.256804 -1.770153 18 6 0 2.650202 -0.972079 1.061015 19 6 0 -5.304778 -1.125900 0.179668 20 6 0 -4.850689 -0.470455 -2.111005 21 6 0 -3.113196 2.666955 1.370247 22 6 0 2.403003 -1.318271 2.367215 23 6 0 -5.723131 -0.901907 -1.123810 24 6 0 3.945433 -0.566073 0.496042 25 6 0 -2.654835 3.758620 -0.352617 26 6 0 5.122834 -0.581203 1.259921 27 6 0 4.015309 -0.150153 -0.842164 28 6 0 6.332333 -0.190398 0.709823 29 6 0 5.219921 0.242382 -1.403885 30 6 0 6.388318 0.225291 -0.629176 31 6 0 7.633865 0.628864 -1.201095 32 1 0 -1.530546 -2.010865 1.029085 33 1 0 -0.372742 1.027399 1.169494 34 1 0 -1.852036 0.410573 1.942017 35 1 0 -0.151254 -2.114473 -1.699848 36 1 0 -1.797570 -2.688152 -1.360260 37 1 0 -0.407142 -3.489005 -0.607530 38 1 0 -1.065082 1.231396 -1.326239 39 1 0 -2.813452 0.072259 -2.525212 40 1 0 -5.990430 -1.464559 0.947137 41 1 0 -5.210752 -0.308471 -3.120702 42 1 0 -3.527611 2.296591 2.297597 43 1 0 3.086164 -1.357633 3.203577 44 1 0 -2.668008 4.520419 -1.120105 45 1 0 5.101827 -0.905844 2.294928 46 1 0 3.106831 -0.138679 -1.433648 47 1 0 7.236258 -0.206930 1.309268 48 1 0 5.262424 0.563474 -2.439289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437952 0.000000 3 F 8.751871 4.678936 0.000000 4 O 4.615411 4.273546 6.297133 0.000000 5 N 5.081780 3.629483 6.201837 2.933217 0.000000 6 N 2.562413 5.334415 8.720328 3.128544 4.804521 7 N 5.937209 4.752366 6.550034 2.773702 1.351343 8 N 7.162667 4.994537 6.399307 4.786186 2.189932 9 N 9.353060 12.853037 15.797776 9.552650 11.083504 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678137 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919056 14 C 3.914314 4.089030 6.382718 2.819888 5.028590 15 C 1.750356 4.145907 7.838517 3.024679 4.305547 16 C 5.230215 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662303 18 C 2.538212 6.258178 9.978302 4.400792 5.655294 19 C 6.536397 2.334154 2.345122 4.868412 4.522782 20 C 7.405038 4.111290 2.355485 4.135930 4.663335 21 C 5.965126 3.836213 6.109241 4.205344 1.342262 22 C 1.712383 6.008086 10.152973 5.143090 5.873799 23 C 7.497419 3.590629 1.340737 4.994266 5.001875 24 C 3.979492 7.637306 11.138140 5.197245 6.608125 25 C 7.079334 5.390451 6.623941 4.017909 2.090042 26 C 4.703976 8.722147 12.439992 6.560453 7.724610 27 C 4.975927 8.071047 11.084329 4.923591 6.700728 28 C 6.078851 9.998641 13.545580 7.484097 8.744301 29 C 6.293704 9.434036 12.306363 6.093263 7.850768 30 C 6.767360 10.324068 13.490236 7.287876 8.805423 31 C 8.192129 11.714614 14.750397 8.513094 10.042288 32 H 2.768074 2.334147 6.073395 3.304697 4.108409 33 H 3.279266 3.895066 7.443584 2.595742 2.072996 34 H 3.419301 2.311738 6.348558 3.355605 2.059645 35 H 4.382076 4.949548 6.938164 2.533824 5.195791 36 H 4.783432 3.898570 5.446912 3.106335 5.176052 37 H 3.817923 4.593902 7.066410 3.849428 5.940391 38 H 5.212343 4.606790 6.392898 0.977305 2.437525 39 H 6.470061 4.494158 4.498025 2.324151 3.854694 40 H 6.937717 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457064 42 H 5.872057 3.465969 6.136073 4.881244 2.131900 43 H 2.446990 6.818250 11.112126 6.188167 6.699281 44 H 8.012801 6.391739 7.120604 4.611687 3.131301 45 H 4.435237 8.691417 12.674396 7.053098 7.960780 46 H 4.906616 7.457474 10.165177 4.003560 6.059325 47 H 6.777928 10.852810 14.536721 8.520229 9.643207 48 H 7.117244 9.915331 12.429113 6.252233 8.165000 6 7 8 9 10 6 N 0.000000 7 N 5.082967 0.000000 8 N 6.954727 2.254490 0.000000 9 N 7.612480 10.687192 12.670826 0.000000 10 C 3.232167 2.974922 4.500670 10.387158 0.000000 11 C 2.496567 4.452528 5.943763 10.051602 1.562154 12 C 3.580212 2.428534 3.609047 10.431935 1.547242 13 C 4.673628 3.425573 4.414794 11.831371 1.535104 14 C 3.026751 5.382880 7.028797 10.102147 2.553499 15 C 1.298708 4.886914 6.494039 8.872418 2.558436 16 C 5.522929 4.316389 4.697890 12.930296 2.577881 17 C 5.502530 3.707318 4.733092 12.227384 2.548493 18 C 1.377410 5.985775 7.750052 6.865668 4.442675 19 C 6.853697 5.239607 5.250780 14.227870 3.868017 20 C 6.837831 4.736623 5.279774 13.581421 3.844575 21 C 6.050845 2.198907 1.324128 12.266672 3.605855 22 C 2.315013 6.473073 7.942380 7.775022 4.817373 23 C 7.398136 5.389905 5.500549 14.501210 4.333159 24 C 2.454107 6.699925 8.594368 5.395640 5.552539 25 C 6.391848 1.323749 1.353444 11.718709 4.127126 26 C 3.744474 7.867199 9.648153 4.833093 6.837152 27 C 2.830260 6.519996 8.595205 4.834194 5.618913 28 C 4.879041 8.727416 10.574269 3.510996 7.937349 29 C 4.215601 7.530044 9.619174 3.511841 6.911012 30 C 5.072751 8.581171 10.565654 2.592061 7.974742 31 C 6.467488 9.712960 11.701887 1.163303 9.292468 32 H 3.329333 4.967626 6.101914 10.939957 2.143632 33 H 2.958979 2.733404 4.160833 9.456365 2.160460 34 H 4.064207 3.303346 3.920078 11.116335 2.194224 35 H 2.798596 5.290651 7.175680 9.320299 2.832341 36 H 4.064589 5.509792 6.985940 11.067878 2.767949 37 H 3.259618 6.386869 7.987790 10.143546 3.502252 38 H 3.787301 1.919164 4.053385 9.723009 1.934201 39 H 5.276742 3.551236 4.963425 11.527755 2.709451 40 H 7.584704 6.076561 5.807853 15.066005 4.730802 41 H 7.580113 5.311259 5.864863 13.992372 4.714054 42 H 6.404348 3.228132 2.152663 12.874553 4.015822 43 H 3.358992 7.333588 8.684881 7.746748 5.836999 44 H 7.093852 2.103204 2.150176 11.876300 4.960919 45 H 4.108618 8.268852 9.891051 5.633875 7.126026 46 H 2.449195 5.792138 7.950365 5.653489 4.842519 47 H 5.845616 9.669603 11.438255 3.493412 8.914255 48 H 4.844463 7.677783 9.828017 3.495099 7.240489 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875485 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819915 4.490293 17 C 3.572879 3.639500 1.397064 3.633133 4.921609 18 C 3.675766 4.451829 5.913230 4.280116 2.220856 19 C 4.439256 4.407497 2.451855 4.839299 5.828559 20 C 4.747304 4.805848 2.442662 4.686895 6.174396 21 C 4.909168 2.534299 3.632323 6.128112 5.437426 22 C 3.914456 4.586223 6.197325 4.756417 2.438978 23 C 5.073499 5.090021 2.798169 5.180841 6.531312 24 C 4.941633 5.573340 7.050608 5.333504 3.584554 25 C 5.644210 3.478539 4.238769 6.574009 6.146725 26 C 6.172384 6.703754 8.343258 6.612492 4.731476 27 C 5.222219 5.834031 7.068987 5.375113 4.122396 28 C 7.364122 7.833493 9.448032 7.687379 5.979006 29 C 6.584770 7.100624 8.339041 6.647904 5.508026 30 C 7.546806 8.012287 9.451803 7.708012 6.309100 31 C 8.921245 9.334556 10.751224 9.014048 7.719610 32 H 1.094241 2.816713 2.633035 2.150308 2.107646 33 H 2.795840 1.093000 3.466723 4.147925 2.576267 34 H 2.767349 1.089858 2.829199 4.236720 3.129721 35 H 2.166750 4.187724 3.544577 1.090940 2.746534 36 H 2.172269 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784894 3.750726 39 H 3.763580 3.871652 2.130677 3.648698 4.949812 40 H 5.148918 5.092490 3.427729 5.613999 6.467833 41 H 5.631539 5.712857 3.427753 5.394955 7.032610 42 H 5.102085 2.874217 3.940825 6.407429 5.623988 43 H 4.948574 5.465056 7.199216 5.796233 3.498933 44 H 6.490847 4.461541 5.036728 7.288483 6.982484 45 H 6.359826 6.873499 8.608864 6.922725 4.862773 46 H 4.569121 5.243212 6.226853 4.610542 3.714437 47 H 8.303689 8.731640 10.430330 8.664112 6.875784 48 H 7.047567 7.537443 8.590386 6.974408 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645967 6.824831 0.000000 19 C 1.385298 2.783597 8.005132 0.000000 20 C 2.759147 1.391733 8.159455 2.425487 0.000000 21 C 3.777047 4.309830 6.823119 4.539412 4.998133 22 C 6.662059 7.301171 1.373723 8.014503 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921361 7.806378 1.470258 9.272535 9.174835 25 C 4.909015 4.344964 7.247157 5.582478 5.079249 26 C 9.131666 9.162797 2.511226 10.497558 10.528370 27 C 8.125573 7.591360 2.482171 9.426571 8.962058 28 C 10.328401 10.158292 3.780536 11.686684 11.536702 29 C 9.446770 8.760190 3.762194 10.730756 10.120541 30 C 10.475688 9.983815 4.273635 11.798663 11.357604 31 C 11.821377 11.201804 5.702373 13.129897 12.565848 32 H 2.737746 3.855370 4.307987 3.968564 4.822487 33 H 4.139714 4.492842 3.625999 5.471877 5.749543 34 H 2.893113 4.123378 4.791455 4.169899 5.118117 35 H 4.555176 3.846205 4.095800 5.573927 4.995652 36 H 3.355010 3.006758 5.346976 4.136728 3.847510 37 H 4.532977 4.634491 4.297244 5.494614 5.578278 38 H 4.023926 2.903512 4.935344 5.079333 4.224094 39 H 3.352392 1.084110 6.618397 3.867643 2.148591 40 H 2.153045 3.866970 8.655404 1.083428 3.411669 41 H 3.843214 2.165834 8.928703 3.401393 1.084146 42 H 3.709099 4.802760 7.097796 4.399704 5.370553 43 H 7.580677 8.340839 2.220200 8.922199 9.592993 44 H 5.795697 4.895663 7.950357 6.365759 5.536677 45 H 9.252842 9.552686 2.745432 10.621684 10.892859 46 H 7.366169 6.634786 2.669534 8.621634 7.993186 47 H 11.257977 11.186920 4.656070 12.625295 12.564315 48 H 9.788214 8.844366 4.629661 11.017199 10.171128 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076303 8.854077 0.000000 24 C 7.812870 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632911 7.936417 0.000000 26 C 8.854088 3.027680 11.109455 1.403571 9.051324 27 C 7.977872 3.776791 9.771473 1.403093 7.746546 28 C 9.890331 4.411200 12.214855 2.425722 9.873839 29 C 9.111268 4.959018 11.006281 2.426447 8.687972 30 C 10.011902 5.219548 12.173843 2.803580 9.712853 31 C 11.236767 6.624658 13.444649 4.232337 10.787614 32 H 4.950068 4.212255 4.841747 5.688401 6.038219 33 H 3.199771 3.826417 6.132547 4.651808 3.870960 34 H 2.647396 4.612489 5.109529 6.054364 4.137541 35 H 6.407857 4.868179 5.731313 4.899216 6.525041 36 H 6.153349 5.780611 4.319330 6.397747 6.581118 37 H 7.009291 4.632290 5.934590 5.357827 7.592441 38 H 3.677857 5.671862 5.127317 5.626443 3.140400 39 H 4.690084 7.285659 3.373301 7.430880 4.281890 40 H 5.052415 8.513973 2.162603 9.986597 6.332231 41 H 5.781135 9.439608 2.145291 9.847991 5.544027 42 H 1.081150 6.945809 5.172690 8.202855 3.150064 43 H 7.615148 1.080629 9.825358 2.948839 8.472404 44 H 3.136140 8.483328 6.223777 8.498349 1.081456 45 H 9.005916 2.731112 11.351983 2.165336 9.430404 46 H 7.377137 4.041457 8.868301 2.147003 7.039485 47 H 10.741235 5.070965 13.204114 3.408790 10.785228 48 H 9.438655 5.900825 11.160657 3.409767 8.788978 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141688 8.077184 7.520989 8.393965 33 H 5.726877 4.968741 6.830253 6.206159 7.042054 34 H 7.077971 6.518575 8.298395 7.825338 8.634165 35 H 6.239163 4.685555 7.179518 5.872979 7.027577 36 H 7.693931 6.363916 8.753248 7.604940 8.719599 37 H 6.520991 5.546265 7.618186 6.798622 7.744336 38 H 6.947233 5.287096 7.803127 6.362817 7.553233 39 H 8.816966 7.036626 9.704629 8.113039 9.396327 40 H 11.152702 10.249101 12.390734 11.580713 12.592607 41 H 11.227076 9.504578 12.162635 10.585360 11.875649 42 H 9.175438 8.528792 10.291969 9.718027 10.544284 43 H 2.920387 4.323117 4.256625 5.323690 5.300931 44 H 9.611882 8.158322 10.322140 8.977837 10.035247 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359681 3.254424 0.000000 34 H 9.995455 2.607713 1.779207 0.000000 35 H 8.269385 3.059453 4.260696 4.746756 0.000000 36 H 9.998994 2.497797 4.715412 4.528808 1.776171 37 H 9.053560 2.474963 4.853545 4.877973 1.774253 38 H 8.720687 4.034410 2.598005 3.460426 3.488481 39 H 10.545593 4.314891 4.529924 4.582021 3.542643 40 H 13.950581 4.493965 6.149611 4.651044 6.443980 41 H 13.021047 5.801965 6.602778 6.117935 5.556887 42 H 11.815274 4.914425 3.582829 2.547754 6.843744 43 H 6.635427 5.144817 4.667966 5.394803 5.924294 44 H 11.012690 6.969254 4.765679 5.189724 7.119827 45 H 4.581345 6.841915 5.913961 7.086163 6.709238 46 H 4.597525 5.574532 4.499279 6.023882 3.819653 47 H 2.675550 8.954861 7.709733 9.131197 8.201758 48 H 2.676029 8.049925 6.707729 8.356720 6.084907 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987549 4.819918 0.000000 39 H 3.163700 4.706425 2.416181 0.000000 40 H 4.939770 6.139093 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420329 7.186808 4.508977 5.358839 4.694195 43 H 6.815405 5.592001 6.667469 8.346801 9.353476 44 H 7.264904 8.338172 3.664633 4.667076 7.150660 45 H 8.008664 6.741344 7.464008 9.318910 11.187799 46 H 5.527961 4.924953 4.392437 6.023767 9.496644 47 H 9.741298 8.536258 8.827623 10.760012 13.291276 48 H 7.847350 7.205686 6.459283 8.091258 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243178 0.000000 43 H 10.485040 7.610268 0.000000 44 H 5.812582 4.167134 9.292804 0.000000 45 H 11.663413 9.204499 2.256691 10.073585 0.000000 46 H 8.488650 7.991780 4.794803 7.426592 4.297770 47 H 13.212229 11.095282 4.704870 11.240292 2.452713 48 H 10.531478 10.134421 6.345762 8.960436 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739703 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801162571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2533 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000003057 -0.000002084 2 9 0.000000349 -0.000002209 -0.000000553 3 9 -0.000000378 0.000001460 0.000000205 4 8 -0.000000209 0.000001434 0.000000621 5 7 -0.000000126 -0.000000950 0.000003335 6 7 -0.000000158 -0.000000349 -0.000001425 7 7 0.000000054 0.000000354 0.000003628 8 7 0.000000158 -0.000001287 0.000005430 9 7 -0.000000491 0.000002171 -0.000000528 10 6 -0.000000144 0.000000072 0.000000198 11 6 0.000000144 -0.000000441 -0.000001541 12 6 0.000000257 -0.000001358 0.000001294 13 6 -0.000000228 0.000000422 0.000000237 14 6 -0.000000145 0.000001061 -0.000002763 15 6 0.000000333 -0.000000943 -0.000001770 16 6 0.000000254 -0.000000632 -0.000000232 17 6 -0.000000270 0.000001981 0.000000678 18 6 0.000000202 -0.000001239 -0.000001615 19 6 0.000000120 -0.000000399 -0.000000087 20 6 -0.000000404 0.000002379 0.000000495 21 6 0.000000180 -0.000001615 0.000003760 22 6 0.000000499 -0.000002789 -0.000001827 23 6 -0.000000157 0.000001131 0.000000354 24 6 0.000000181 -0.000000496 -0.000001349 25 6 -0.000000409 0.000000558 0.000005240 26 6 0.000000464 -0.000001352 -0.000001634 27 6 -0.000000172 0.000001150 -0.000001090 28 6 0.000000094 -0.000000674 -0.000001540 29 6 -0.000000170 0.000001804 -0.000000646 30 6 -0.000000161 0.000000891 -0.000000948 31 6 -0.000000196 0.000001653 -0.000000783 32 1 0.000000323 -0.000001296 -0.000001978 33 1 0.000000262 -0.000001422 0.000001421 34 1 0.000000399 -0.000002363 0.000000953 35 1 -0.000000302 0.000001990 -0.000002380 36 1 -0.000000183 0.000001549 -0.000002714 37 1 -0.000000031 0.000000688 -0.000003984 38 1 -0.000000345 0.000001560 0.000001787 39 1 -0.000000527 0.000002932 0.000000779 40 1 0.000000255 -0.000001337 -0.000000372 41 1 -0.000000674 0.000003555 0.000000808 42 1 0.000000478 -0.000002816 0.000003461 43 1 0.000000756 -0.000003768 -0.000002154 44 1 -0.000000345 0.000001216 0.000006078 45 1 0.000000488 -0.000002622 -0.000002041 46 1 -0.000000336 0.000001768 -0.000000727 47 1 0.000000264 -0.000001387 -0.000001669 48 1 -0.000000547 0.000003025 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000052 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 22 105 DE= -3.55D-11 DEPred=-8.00D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00038 0.00188 0.00264 0.00345 0.00506 Eigenvalues --- 0.00569 0.00946 0.01252 0.01445 0.01490 Eigenvalues --- 0.01803 0.01897 0.01968 0.02055 0.02066 Eigenvalues --- 0.02124 0.02134 0.02156 0.02162 0.02174 Eigenvalues --- 0.02182 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02465 Eigenvalues --- 0.02505 0.02661 0.02883 0.03857 0.04853 Eigenvalues --- 0.04920 0.04968 0.05494 0.05596 0.05686 Eigenvalues --- 0.05789 0.05911 0.06261 0.06738 0.06851 Eigenvalues --- 0.07489 0.08130 0.08643 0.09365 0.12337 Eigenvalues --- 0.14502 0.14896 0.15741 0.15977 0.15999 Eigenvalues --- 0.16001 0.16005 0.16007 0.16009 0.16020 Eigenvalues --- 0.16047 0.16080 0.16145 0.16894 0.17170 Eigenvalues --- 0.18155 0.18779 0.20063 0.21815 0.22014 Eigenvalues --- 0.22641 0.22723 0.23392 0.23748 0.24132 Eigenvalues --- 0.24207 0.24617 0.24858 0.24961 0.25030 Eigenvalues --- 0.25106 0.25676 0.25851 0.26458 0.26959 Eigenvalues --- 0.27398 0.28419 0.29130 0.29678 0.30405 Eigenvalues --- 0.32236 0.32821 0.33703 0.34437 0.34509 Eigenvalues --- 0.34523 0.34540 0.34813 0.35031 0.35390 Eigenvalues --- 0.35397 0.35425 0.35438 0.35490 0.35551 Eigenvalues --- 0.35579 0.35627 0.35780 0.36008 0.36089 Eigenvalues --- 0.36320 0.41238 0.42003 0.42263 0.42387 Eigenvalues --- 0.42969 0.44238 0.45032 0.45530 0.46259 Eigenvalues --- 0.46619 0.47105 0.47270 0.47550 0.47796 Eigenvalues --- 0.47951 0.48826 0.49387 0.49690 0.52345 Eigenvalues --- 0.53063 0.54424 0.55953 0.56711 0.60723 Eigenvalues --- 0.64132 0.66465 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.89624487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.78273822D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30770 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95205 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 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2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 0.00000 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3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.751087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716846 2.570076 2 9 0 -3.569148 -1.124083 1.740355 3 9 0 -7.011463 -1.113609 -1.428683 4 8 0 -0.871650 0.275478 -1.264296 5 7 0 -2.122095 2.042583 0.714969 6 7 0 1.547894 -1.021094 0.236544 7 7 0 -1.813725 2.737704 -0.402100 8 7 0 -3.474295 3.765158 0.724652 9 7 0 8.648157 0.957511 -1.666411 10 6 0 -1.559279 -0.214772 -0.140709 11 6 0 -0.888218 -1.566544 0.262671 12 6 0 -1.431747 0.804091 1.016706 13 6 0 -3.037257 -0.461090 -0.474552 14 6 0 -0.806511 -2.523731 -0.929638 15 6 0 0.476520 -1.386701 0.873042 16 6 0 -3.968857 -0.899555 0.467955 17 6 0 -3.518347 -0.256771 -1.770158 18 6 0 2.650212 -0.972050 1.061014 19 6 0 -5.304773 -1.125933 0.179625 20 6 0 -4.850667 -0.470433 -2.111028 21 6 0 -3.113272 2.666918 1.370287 22 6 0 2.403007 -1.318210 2.367222 23 6 0 -5.723114 -0.901918 -1.123853 24 6 0 3.945448 -0.566070 0.496033 25 6 0 -2.654896 3.758629 -0.352544 26 6 0 5.122834 -0.581117 1.259936 27 6 0 4.015345 -0.150264 -0.842208 28 6 0 6.332340 -0.190346 0.709826 29 6 0 5.219963 0.242237 -1.403940 30 6 0 6.388346 0.225227 -0.629207 31 6 0 7.633898 0.628764 -1.201139 32 1 0 -1.530530 -2.010857 1.029082 33 1 0 -0.372778 1.027419 1.169546 34 1 0 -1.852070 0.410557 1.942043 35 1 0 -0.151245 -2.114415 -1.699856 36 1 0 -1.797551 -2.688121 -1.360268 37 1 0 -0.407109 -3.488963 -0.607554 38 1 0 -1.065088 1.231447 -1.326189 39 1 0 -2.813433 0.072317 -2.525202 40 1 0 -5.990427 -1.464618 0.947081 41 1 0 -5.210721 -0.308432 -3.120726 42 1 0 -3.527699 2.296527 2.297620 43 1 0 3.086167 -1.357563 3.203585 44 1 0 -2.668069 4.520444 -1.120016 45 1 0 5.101812 -0.905663 2.294972 46 1 0 3.106878 -0.138852 -1.433710 47 1 0 7.236252 -0.206813 1.309291 48 1 0 5.262481 0.563240 -2.439370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615381 4.273546 6.297133 0.000000 5 N 5.081740 3.629484 6.201831 2.933217 0.000000 6 N 2.562413 5.334433 8.720329 3.128548 4.804564 7 N 5.937163 4.752370 6.550036 2.773705 1.351343 8 N 7.162628 4.994529 6.399279 4.786182 2.189932 9 N 9.353062 12.853079 15.797777 9.552675 11.083623 10 C 3.864930 2.899108 5.673896 1.405569 2.478830 11 C 2.833849 3.093010 6.368670 2.392687 3.840941 12 C 3.678100 2.968166 6.386762 2.407510 1.449651 13 C 5.019018 2.372400 4.138896 2.419934 2.919052 14 C 3.914334 4.089014 6.382704 2.819895 5.028590 15 C 1.750357 4.145918 7.838521 3.024668 4.305552 16 C 5.230217 1.352472 3.591727 3.738193 3.482488 17 C 6.260100 3.616423 3.612843 2.746669 3.662295 18 C 2.538212 6.258200 9.978306 4.400785 5.655323 19 C 6.536404 2.334154 2.345122 4.868412 4.522779 20 C 7.405036 4.111290 2.355485 4.135930 4.663327 21 C 5.965091 3.836204 6.109215 4.205339 1.342262 22 C 1.712383 6.008102 10.152980 5.143068 5.873792 23 C 7.497424 3.590629 1.340737 4.994266 5.001869 24 C 3.979493 7.637334 11.138143 5.197249 6.608183 25 C 7.079290 5.390451 6.623930 4.017909 2.090041 26 C 4.703977 8.722166 12.439991 6.560438 7.724623 27 C 4.975929 8.071090 11.084335 4.923630 6.700862 28 C 6.078852 9.998666 13.545578 7.484091 8.744339 29 C 6.293705 9.434081 12.306368 6.093304 7.850913 30 C 6.767362 10.324105 13.490238 7.287894 8.805521 31 C 8.192131 11.714654 14.750398 8.513117 10.042398 32 H 2.768077 2.334147 6.073408 3.304699 4.108406 33 H 3.279218 3.895069 7.443583 2.595741 2.072995 34 H 3.419271 2.311742 6.348559 3.355604 2.059644 35 H 4.382095 4.949533 6.938137 2.533829 5.195793 36 H 4.783447 3.898543 5.446893 3.106352 5.176050 37 H 3.817958 4.593891 7.066403 3.849432 5.940392 38 H 5.212305 4.606792 6.392900 0.977305 2.437525 39 H 6.470049 4.494158 4.498025 2.324151 3.854686 40 H 6.937728 2.570572 2.609592 5.841232 5.226694 41 H 8.360617 5.195206 2.598844 4.755505 5.457055 42 H 5.872029 3.465953 6.136038 4.881237 2.131899 43 H 2.446989 6.818268 11.112135 6.188142 6.699269 44 H 8.012756 6.391740 7.120597 4.611688 3.131301 45 H 4.435239 8.691425 12.674395 7.053066 7.960742 46 H 4.906619 7.457527 10.165186 4.003631 6.059509 47 H 6.777928 10.852828 14.536718 8.520213 9.643219 48 H 7.117246 9.915384 12.429120 6.252294 8.165187 6 7 8 9 10 6 N 0.000000 7 N 5.083002 0.000000 8 N 6.954771 2.254490 0.000000 9 N 7.612480 10.687308 12.670987 0.000000 10 C 3.232182 2.974926 4.500664 10.387193 0.000000 11 C 2.496566 4.452532 5.943759 10.051600 1.562155 12 C 3.580253 2.428534 3.609046 10.432024 1.547241 13 C 4.673636 3.425575 4.414778 11.831393 1.535104 14 C 3.026735 5.382887 7.028788 10.102111 2.553499 15 C 1.298708 4.886914 6.494045 8.872419 2.558435 16 C 5.522940 4.316393 4.697875 12.930323 2.577880 17 C 5.502531 3.707317 4.733068 12.227390 2.548492 18 C 1.377410 5.985793 7.750089 6.865669 4.442682 19 C 6.853705 5.239610 5.250760 14.227890 3.868017 20 C 6.837830 4.736623 5.279746 13.581420 3.844575 21 C 6.050891 2.198907 1.324127 12.266818 3.605848 22 C 2.315013 6.473053 7.942377 7.775024 4.817365 23 C 7.398138 5.389907 5.500523 14.501217 4.333159 24 C 2.454108 6.699973 8.594440 5.395641 5.552555 25 C 6.391887 1.323749 1.353444 11.718853 4.127125 26 C 3.744477 7.867197 9.648175 4.833093 6.837153 27 C 2.830258 6.520131 8.595364 4.834194 5.618958 28 C 4.879042 8.727441 10.574324 3.510996 7.937358 29 C 4.215599 7.530192 9.619355 3.511841 6.911058 30 C 5.072752 8.581263 10.565781 2.592061 7.974771 31 C 6.467489 9.713067 11.702034 1.163303 9.292501 32 H 3.329331 4.967627 6.101906 10.939953 2.143633 33 H 2.959033 2.733400 4.160836 9.456470 2.160460 34 H 4.064248 3.303346 3.920077 11.116424 2.194225 35 H 2.798584 5.290659 7.175673 9.320264 2.832339 36 H 4.064578 5.509802 6.985926 11.067845 2.767951 37 H 3.259589 6.386875 7.987783 10.143479 3.502252 38 H 3.787315 1.919168 4.053384 9.723062 1.934201 39 H 5.276738 3.551234 4.963402 11.527755 2.709451 40 H 7.584713 6.076565 5.807835 15.066028 4.730801 41 H 7.580108 5.311258 5.864831 13.992361 4.714054 42 H 6.404396 3.228132 2.152663 12.874704 4.015812 43 H 3.358992 7.333561 8.684875 7.746752 5.836990 44 H 7.093888 2.103204 2.150176 11.876448 4.960920 45 H 4.108623 8.268795 9.891011 5.633875 7.126010 46 H 2.449190 5.792334 7.950576 5.653489 4.842586 47 H 5.845618 9.669598 11.438277 3.493412 8.914255 48 H 4.844460 7.677985 9.828254 3.495099 7.240550 11 12 13 14 15 11 C 0.000000 12 C 2.546351 0.000000 13 C 2.526637 2.530256 0.000000 14 C 1.531170 3.905582 3.072103 0.000000 15 C 1.505791 2.908899 3.875487 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819901 4.490299 17 C 3.572881 3.639497 1.397064 3.633129 4.921607 18 C 3.675767 4.451857 5.913235 4.280110 2.220857 19 C 4.439256 4.407497 2.451855 4.839283 5.828565 20 C 4.747306 4.805845 2.442662 4.686887 6.174395 21 C 4.909163 2.534299 3.632306 6.128102 5.437434 22 C 3.914456 4.586218 6.197323 4.756424 2.438979 23 C 5.073500 5.090019 2.798169 5.180828 6.531315 24 C 4.941632 5.573389 7.050619 5.333488 3.584555 25 C 5.644210 3.478539 4.238763 6.574010 6.146727 26 C 6.172386 6.703767 8.343258 6.612497 4.731478 27 C 5.222215 5.834137 7.069015 5.375061 4.122395 28 C 7.364124 7.833525 9.448037 7.687374 5.979007 29 C 6.584767 7.100735 8.339071 6.647852 5.508025 30 C 7.546805 8.012363 9.451822 7.707983 6.309100 31 C 8.921243 9.334640 10.751245 9.014014 7.719611 32 H 1.094241 2.816709 2.633044 2.150308 2.107645 33 H 2.795844 1.093000 3.466722 4.147934 2.576276 34 H 2.767351 1.089858 2.829199 4.236719 3.129734 35 H 2.166750 4.187729 3.544562 1.090940 2.746537 36 H 2.172269 4.240208 2.698338 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718910 38 H 3.222502 2.409611 2.734853 3.784901 3.750716 39 H 3.763583 3.871648 2.130677 3.648702 4.949807 40 H 5.148917 5.092490 3.427728 5.613980 6.467840 41 H 5.631542 5.712854 3.427753 5.394950 7.032607 42 H 5.102078 2.874217 3.940802 6.407413 5.623999 43 H 4.948574 5.465047 7.199214 5.796242 3.498933 44 H 6.490849 4.461541 5.036726 7.288486 6.982484 45 H 6.359833 6.873472 8.608854 6.922755 4.862778 46 H 4.569115 5.243357 6.226895 4.610461 3.714434 47 H 8.303692 8.731652 10.430328 8.664119 6.875786 48 H 7.047561 7.537583 8.590426 6.974336 6.138385 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645980 6.824828 0.000000 19 C 1.385299 2.783597 8.005143 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777030 4.309808 6.823158 4.539391 4.998107 22 C 6.662067 7.301164 1.373723 8.014513 8.566752 23 C 2.368814 2.386404 8.653968 1.387172 1.386311 24 C 7.921378 7.806377 1.470258 9.272548 9.174833 25 C 4.909011 4.344953 7.247182 5.582472 5.079236 26 C 9.131675 9.162788 2.511227 10.497566 10.528361 27 C 8.125604 7.591373 2.482171 9.426593 8.962063 28 C 10.328413 10.158285 3.780537 11.686694 11.536694 29 C 9.446803 8.760204 3.762195 10.730779 10.120546 30 C 10.475712 9.983819 4.273636 11.798680 11.357603 31 C 11.821403 11.201809 5.702374 13.129915 12.565847 32 H 2.737753 3.855383 4.307986 3.968573 4.822500 33 H 4.139715 4.492839 3.626034 5.471877 5.749540 34 H 2.893115 4.123378 4.791489 4.169901 5.118116 35 H 4.555157 3.846187 4.095798 5.573903 4.995629 36 H 3.354987 3.006760 5.346971 4.136702 3.847505 37 H 4.532969 4.634492 4.297230 5.494604 5.578276 38 H 4.023928 2.903512 4.935341 5.079335 4.224095 39 H 3.352392 1.084110 6.618388 3.867643 2.148590 40 H 2.153045 3.866970 8.655417 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709074 4.802732 7.097844 4.399673 5.370520 43 H 7.580686 8.340831 2.220200 8.922211 9.592990 44 H 5.795696 4.895655 7.950377 6.365756 5.536668 45 H 9.252841 9.552669 2.745433 10.621686 10.892847 46 H 7.366209 6.634810 2.669534 8.621662 7.993199 47 H 11.257984 11.186908 4.656071 12.625301 12.564303 48 H 9.788254 8.844388 4.629661 11.017228 10.171139 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076278 8.854081 0.000000 24 C 7.812942 2.538934 9.809073 0.000000 25 C 2.090476 7.665103 5.632901 7.936476 0.000000 26 C 8.854116 3.027680 11.109454 1.403571 9.051330 27 C 7.978022 3.776793 9.771484 1.403093 7.746698 28 C 9.890387 4.411200 12.214855 2.425722 9.873876 29 C 9.111433 4.959021 11.006292 2.426447 8.688143 30 C 10.012021 5.219551 12.173849 2.803581 9.712965 31 C 11.236903 6.624661 13.444655 4.232338 10.787746 32 H 4.950058 4.212255 4.841760 5.688399 6.038217 33 H 3.199775 3.826407 6.132545 4.651871 3.870959 34 H 2.647395 4.612494 5.109529 6.054417 4.137541 35 H 6.407849 4.868190 5.731288 4.899203 6.525041 36 H 6.153332 5.780617 4.319312 6.397733 6.581119 37 H 7.009283 4.632301 5.934584 5.357794 7.592441 38 H 3.677855 5.671836 5.127318 5.626458 3.140401 39 H 4.690063 7.285645 3.373301 7.430873 4.281877 40 H 5.052397 8.513987 2.162603 9.986613 6.332227 41 H 5.781107 9.439602 2.145292 9.847983 5.544011 42 H 1.081150 6.945823 5.172656 8.202933 3.150063 43 H 7.615148 1.080629 9.825364 2.948841 8.472383 44 H 3.136139 8.483309 6.223770 8.498403 1.081456 45 H 9.005886 2.731110 11.351978 2.165337 9.430349 46 H 7.377331 4.041461 8.868317 2.147003 7.039696 47 H 10.741262 5.070964 13.204111 3.408790 10.785232 48 H 9.438866 5.900829 11.160671 3.409767 8.789210 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809164 6.141682 8.077184 7.520983 8.393961 33 H 5.726894 4.968874 6.830293 6.206294 7.042146 34 H 7.077993 6.518676 8.298434 7.825445 8.634242 35 H 6.239173 4.685501 7.179518 5.872925 7.027550 36 H 7.693937 6.363871 8.753245 7.604893 8.719573 37 H 6.520994 5.546176 7.618171 6.798531 7.744280 38 H 6.947216 5.287170 7.803127 6.362896 7.553273 39 H 8.816949 7.036634 9.704615 8.113048 9.396324 40 H 11.152714 10.249124 12.390748 11.580738 12.592628 41 H 11.227063 9.504576 12.162620 10.585356 11.875639 42 H 9.175476 8.528940 10.292036 9.718191 10.544409 43 H 2.920386 4.323122 4.256626 5.323695 5.300934 44 H 9.611882 8.158475 10.322171 8.978012 10.035359 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873112 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359781 3.254419 0.000000 34 H 9.995540 2.607707 1.779207 0.000000 35 H 8.269353 3.059453 4.260712 4.746759 0.000000 36 H 9.998964 2.497795 4.715418 4.528801 1.776171 37 H 9.053497 2.474965 4.853552 4.877973 1.774253 38 H 8.720736 4.034411 2.598001 3.460425 3.488485 39 H 10.545592 4.314903 4.529920 4.582019 3.542632 40 H 13.950604 4.493972 6.149611 4.651046 6.443955 41 H 13.021037 5.801980 6.602774 6.117934 5.556865 42 H 11.815414 4.914411 3.582836 2.547754 6.843732 43 H 6.635431 5.144818 4.667950 5.394806 5.924306 44 H 11.012824 6.969255 4.765677 5.189723 7.119829 45 H 4.581345 6.841922 5.913927 7.086147 6.709273 46 H 4.597525 5.574523 4.499460 6.024013 3.819561 47 H 2.675550 8.954863 7.709747 9.131218 8.201770 48 H 2.676029 8.049916 6.707897 8.356850 6.084830 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987565 4.819922 0.000000 39 H 3.163717 4.706430 2.416180 0.000000 40 H 4.939740 6.139080 6.057680 4.950980 0.000000 41 H 4.517949 6.285420 4.772616 2.499322 4.300205 42 H 6.420301 7.186795 4.508973 5.358814 4.694166 43 H 6.815412 5.592015 6.667439 8.346786 9.353493 44 H 7.264910 8.338175 3.664636 4.667066 7.150658 45 H 8.008692 6.741388 7.463961 9.318886 11.187807 46 H 5.527892 4.924823 4.392560 6.023789 9.496672 47 H 9.741306 8.536262 8.827604 10.759992 13.291287 48 H 7.847284 7.205564 6.459397 8.091277 11.925108 41 42 43 44 45 41 H 0.000000 42 H 6.243144 0.000000 43 H 10.485035 7.610281 0.000000 44 H 5.812570 4.167134 9.292778 0.000000 45 H 11.663397 9.204483 2.256682 10.073522 0.000000 46 H 8.488654 7.991966 4.794809 7.426807 4.297771 47 H 13.212211 11.095322 4.704868 11.240288 2.452712 48 H 10.531478 10.134626 6.345768 8.960680 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739713 0.0624625 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9789761435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3498 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3135 1949. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 5 cycles NFock= 5 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 0.000000583 -0.000003229 -0.000002279 2 9 0.000000428 -0.000002199 -0.000000520 3 9 -0.000000151 0.000001479 0.000000316 4 8 -0.000000206 0.000001317 0.000000579 5 7 0.000000109 -0.000001230 0.000003020 6 7 0.000000351 -0.000000093 -0.000001615 7 7 -0.000000044 0.000000493 0.000003726 8 7 0.000000100 -0.000000940 0.000005299 9 7 -0.000000185 0.000002304 -0.000000671 10 6 0.000000023 0.000000140 0.000000063 11 6 -0.000000033 -0.000000262 -0.000001531 12 6 0.000000187 -0.000001220 0.000001499 13 6 -0.000000063 0.000000471 0.000000090 14 6 -0.000000057 0.000000973 -0.000002747 15 6 0.000000122 -0.000001149 -0.000001317 16 6 -0.000000131 -0.000000781 -0.000000037 17 6 -0.000000343 0.000001962 0.000000549 18 6 0.000000059 -0.000001436 -0.000001709 19 6 0.000000384 -0.000000386 0.000000122 20 6 -0.000000491 0.000002344 0.000000601 21 6 0.000000214 -0.000001622 0.000004020 22 6 0.000000602 -0.000002630 -0.000001902 23 6 -0.000000381 0.000001196 -0.000000034 24 6 0.000000191 -0.000000488 -0.000001389 25 6 -0.000000403 0.000000386 0.000005177 26 6 0.000000353 -0.000001420 -0.000001554 27 6 -0.000000167 0.000001159 -0.000001086 28 6 0.000000285 -0.000000686 -0.000001446 29 6 -0.000000263 0.000001824 -0.000000704 30 6 -0.000000055 0.000000965 -0.000001097 31 6 -0.000000727 0.000001451 -0.000000500 32 1 0.000000234 -0.000001198 -0.000002015 33 1 0.000000208 -0.000001446 0.000001413 34 1 0.000000409 -0.000002405 0.000000985 35 1 -0.000000269 0.000002031 -0.000002419 36 1 -0.000000176 0.000001573 -0.000002702 37 1 -0.000000049 0.000000728 -0.000003949 38 1 -0.000000370 0.000001517 0.000001845 39 1 -0.000000535 0.000002893 0.000000796 40 1 0.000000167 -0.000001331 -0.000000424 41 1 -0.000000652 0.000003551 0.000000826 42 1 0.000000442 -0.000002905 0.000003592 43 1 0.000000692 -0.000003729 -0.000002159 44 1 -0.000000319 0.000001195 0.000006043 45 1 0.000000500 -0.000002611 -0.000002098 46 1 -0.000000273 0.000001784 -0.000000671 47 1 0.000000258 -0.000001387 -0.000001670 48 1 -0.000000557 0.000003046 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 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 0.000000320 RMS 0.000000056 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 22 106 DE= 5.41D-11 DEPred=-1.75D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00036 0.00231 0.00294 0.00337 0.00499 Eigenvalues --- 0.00572 0.00946 0.01230 0.01444 0.01490 Eigenvalues --- 0.01802 0.01886 0.01969 0.02054 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02260 0.02268 0.02298 0.02464 Eigenvalues --- 0.02505 0.02657 0.02888 0.03859 0.04819 Eigenvalues --- 0.04917 0.04967 0.05490 0.05592 0.05634 Eigenvalues --- 0.05689 0.05901 0.06265 0.06733 0.06847 Eigenvalues --- 0.07466 0.08130 0.08587 0.09348 0.12315 Eigenvalues --- 0.14147 0.14846 0.15757 0.15976 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16021 Eigenvalues --- 0.16045 0.16082 0.16145 0.16881 0.17186 Eigenvalues --- 0.18131 0.18753 0.19902 0.21611 0.22011 Eigenvalues --- 0.22564 0.22717 0.23384 0.23751 0.24113 Eigenvalues --- 0.24185 0.24593 0.24866 0.24965 0.25029 Eigenvalues --- 0.25107 0.25679 0.25844 0.26429 0.26965 Eigenvalues --- 0.27394 0.28427 0.29080 0.29622 0.30318 Eigenvalues --- 0.32217 0.32761 0.33572 0.34437 0.34496 Eigenvalues --- 0.34522 0.34537 0.34809 0.34982 0.35390 Eigenvalues --- 0.35395 0.35421 0.35428 0.35489 0.35550 Eigenvalues --- 0.35576 0.35629 0.35748 0.36005 0.36051 Eigenvalues --- 0.36283 0.41274 0.41939 0.42085 0.42377 Eigenvalues --- 0.42973 0.44007 0.45042 0.45509 0.46227 Eigenvalues --- 0.46608 0.47054 0.47270 0.47543 0.47749 Eigenvalues --- 0.47930 0.48823 0.49274 0.49640 0.52203 Eigenvalues --- 0.53055 0.54370 0.55914 0.56667 0.60749 Eigenvalues --- 0.64183 0.66364 1.26150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.95253566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28595 0.71405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95205 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 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3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.263565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716870 2.570076 2 9 0 -3.569145 -1.124061 1.740366 3 9 0 -7.011471 -1.113606 -1.428659 4 8 0 -0.871651 0.275454 -1.264310 5 7 0 -2.122077 2.042585 0.714944 6 7 0 1.547889 -1.021098 0.236548 7 7 0 -1.813709 2.737693 -0.402134 8 7 0 -3.474262 3.765172 0.724621 9 7 0 8.648140 0.957566 -1.666391 10 6 0 -1.559277 -0.214781 -0.140716 11 6 0 -0.888222 -1.566553 0.262676 12 6 0 -1.431735 0.804092 1.016689 13 6 0 -3.037258 -0.461096 -0.474550 14 6 0 -0.806519 -2.523750 -0.929625 15 6 0 0.476516 -1.386712 0.873046 16 6 0 -3.968857 -0.899545 0.467965 17 6 0 -3.518351 -0.256790 -1.770157 18 6 0 2.650208 -0.972060 1.061016 19 6 0 -5.304775 -1.125920 0.179642 20 6 0 -4.850674 -0.470449 -2.111020 21 6 0 -3.113243 2.666936 1.370264 22 6 0 2.403006 -1.318229 2.367222 23 6 0 -5.723120 -0.901917 -1.123837 24 6 0 3.945442 -0.566071 0.496037 25 6 0 -2.654872 3.758625 -0.352582 26 6 0 5.122840 -0.581180 1.259922 27 6 0 4.015324 -0.150191 -0.842181 28 6 0 6.332342 -0.190395 0.709816 29 6 0 5.219939 0.242325 -1.403909 30 6 0 6.388334 0.225254 -0.629195 31 6 0 7.633884 0.628806 -1.201122 32 1 0 -1.530537 -2.010857 1.029089 33 1 0 -0.372764 1.027414 1.169523 34 1 0 -1.852057 0.410568 1.942032 35 1 0 -0.151248 -2.114444 -1.699845 36 1 0 -1.797558 -2.688137 -1.360257 37 1 0 -0.407123 -3.488982 -0.607533 38 1 0 -1.065086 1.231423 -1.326212 39 1 0 -2.813439 0.072287 -2.525207 40 1 0 -5.990429 -1.464592 0.947104 41 1 0 -5.210731 -0.308458 -3.120719 42 1 0 -3.527666 2.296557 2.297604 43 1 0 3.086167 -1.357581 3.203585 44 1 0 -2.668044 4.520432 -1.120061 45 1 0 5.101828 -0.905790 2.294938 46 1 0 3.106849 -0.138732 -1.433669 47 1 0 7.236264 -0.206911 1.309265 48 1 0 5.262448 0.563386 -2.439322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615393 4.273546 6.297133 0.000000 5 N 5.081757 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334426 8.720328 3.128545 4.804547 7 N 5.937182 4.752368 6.550037 2.773705 1.351343 8 N 7.162645 4.994531 6.399292 4.786185 2.189932 9 N 9.353060 12.853062 15.797774 9.552662 11.083573 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678116 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914325 4.089020 6.382708 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258192 9.978304 4.400787 5.655312 19 C 6.536403 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663331 21 C 5.965107 3.836206 6.109226 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143076 5.873796 23 C 7.497423 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637324 11.138141 5.197246 6.608161 25 C 7.079309 5.390450 6.623936 4.017910 2.090041 26 C 4.703976 8.722164 12.439993 6.560448 7.724633 27 C 4.975928 8.071069 11.084328 4.923605 6.700791 28 C 6.078851 9.998660 13.545580 7.484096 8.744337 29 C 6.293704 9.434059 12.306362 6.093279 7.850839 30 C 6.767361 10.324091 13.490235 7.287885 8.805481 31 C 8.192129 11.714638 14.750396 8.513105 10.042352 32 H 2.768077 2.334147 6.073403 3.304698 4.108406 33 H 3.279238 3.895068 7.443584 2.595741 2.072995 34 H 3.419285 2.311741 6.348560 3.355604 2.059644 35 H 4.382086 4.949539 6.938147 2.533828 5.195793 36 H 4.783440 3.898553 5.446899 3.106345 5.176051 37 H 3.817942 4.593894 7.066404 3.849431 5.940391 38 H 5.212321 4.606790 6.392898 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324151 3.854690 40 H 6.937726 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872042 3.465958 6.136053 4.881240 2.131899 43 H 2.446990 6.818263 11.112133 6.188151 6.699274 44 H 8.012775 6.391739 7.120601 4.611689 3.131301 45 H 4.435237 8.691430 12.674398 7.053086 7.960785 46 H 4.906617 7.457497 10.165176 4.003585 6.059402 47 H 6.777928 10.852828 14.536722 8.520226 9.643236 48 H 7.117245 9.915357 12.429111 6.252257 8.165086 6 7 8 9 10 6 N 0.000000 7 N 5.082988 0.000000 8 N 6.954754 2.254490 0.000000 9 N 7.612480 10.687258 12.670920 0.000000 10 C 3.232176 2.974925 4.500667 10.387177 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580237 2.428534 3.609047 10.431987 1.547241 13 C 4.673632 3.425575 4.414785 11.831383 1.535104 14 C 3.026741 5.382885 7.028792 10.102126 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697881 12.930311 2.577881 17 C 5.502529 3.707320 4.733079 12.227385 2.548493 18 C 1.377410 5.985786 7.750075 6.865668 4.442679 19 C 6.853702 5.239610 5.250767 14.227880 3.868017 20 C 6.837829 4.736625 5.279759 13.581418 3.844575 21 C 6.050872 2.198907 1.324127 12.266758 3.605851 22 C 2.315013 6.473062 7.942379 7.775022 4.817369 23 C 7.398137 5.389908 5.500534 14.501212 4.333159 24 C 2.454108 6.699954 8.594412 5.395640 5.552548 25 C 6.391871 1.323749 1.353444 11.718792 4.127126 26 C 3.744475 7.867214 9.648185 4.833093 6.837157 27 C 2.830260 6.520057 8.595280 4.834194 5.618933 28 C 4.879041 8.727444 10.574319 3.510996 7.937358 29 C 4.215601 7.530114 9.619264 3.511841 6.911033 30 C 5.072752 8.581224 10.565729 2.592061 7.974758 31 C 6.467488 9.713022 11.701973 1.163303 9.292487 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959012 2.733401 4.160835 9.456426 2.160460 34 H 4.064232 3.303346 3.920077 11.116387 2.194224 35 H 2.798587 5.290658 7.175677 9.320278 2.832340 36 H 4.064582 5.509799 6.985932 11.067858 2.767950 37 H 3.259601 6.386873 7.987786 10.143508 3.502252 38 H 3.787309 1.919168 4.053385 9.723038 1.934201 39 H 5.276738 3.551237 4.963413 11.527752 2.709451 40 H 7.584709 6.076564 5.807842 15.066018 4.730801 41 H 7.580109 5.311261 5.864846 13.992362 4.714054 42 H 6.404377 3.228132 2.152663 12.874642 4.015816 43 H 3.358992 7.333571 8.684877 7.746748 5.836994 44 H 7.093873 2.103204 2.150176 11.876385 4.960920 45 H 4.108619 8.268846 9.891062 5.633875 7.126025 46 H 2.449194 5.792217 7.950453 5.653489 4.842546 47 H 5.845617 9.669622 11.438296 3.493412 8.914262 48 H 4.844463 7.677873 9.828126 3.495099 7.240516 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451847 5.913233 4.280111 2.220857 19 C 4.439255 4.407497 2.451854 4.839288 5.828563 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909164 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586221 6.197324 4.756421 2.438979 23 C 5.073499 5.090020 2.798169 5.180832 6.531314 24 C 4.941633 5.573370 7.050614 5.333493 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172384 6.703774 8.343261 6.612487 4.731477 27 C 5.222218 5.834082 7.068998 5.375090 4.122396 28 C 7.364122 7.833522 9.448038 7.687369 5.979006 29 C 6.584769 7.100679 8.339054 6.647880 5.508026 30 C 7.546805 8.012332 9.451813 7.707995 6.309100 31 C 8.921244 9.334605 10.751235 9.014028 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544568 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631541 5.712856 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940811 6.407418 5.623994 43 H 4.948574 5.465051 7.199215 5.796238 3.498934 44 H 6.490849 4.461541 5.036727 7.288486 6.982484 45 H 6.359827 6.873504 8.608864 6.922728 4.862774 46 H 4.569120 5.243273 6.226868 4.610511 3.714437 47 H 8.303689 8.731663 10.430334 8.664106 6.875784 48 H 7.047565 7.537508 8.590402 6.974378 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309818 6.823144 4.539400 4.998119 22 C 6.662066 7.301167 1.373723 8.014511 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921371 7.806376 1.470258 9.272543 9.174833 25 C 4.909012 4.344959 7.247173 5.582475 5.079243 26 C 9.131676 9.162794 2.511226 10.497566 10.528366 27 C 8.125587 7.591362 2.482171 9.426580 8.962056 28 C 10.328412 10.158289 3.780536 11.686692 11.536698 29 C 9.446786 8.760193 3.762195 10.730766 10.120539 30 C 10.475702 9.983816 4.273635 11.798673 11.357601 31 C 11.821391 11.201805 5.702373 13.129907 12.565845 32 H 2.737750 3.855378 4.307986 3.968569 4.822495 33 H 4.139715 4.492841 3.626021 5.471877 5.749542 34 H 2.893114 4.123379 4.791476 4.169901 5.118118 35 H 4.555164 3.846194 4.095797 5.573912 4.995638 36 H 3.354995 3.006758 5.346972 4.136711 3.847506 37 H 4.532971 4.634491 4.297234 5.494606 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709083 4.802744 7.097826 4.399685 5.370534 43 H 7.580684 8.340834 2.220200 8.922208 9.592991 44 H 5.795696 4.895660 7.950370 6.365757 5.536674 45 H 9.252848 9.552680 2.745432 10.621691 10.892855 46 H 7.366184 6.634790 2.669534 8.621643 7.993186 47 H 11.257987 11.186916 4.656070 12.625303 12.564310 48 H 9.788231 8.844371 4.629661 11.017210 10.171127 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076289 8.854080 0.000000 24 C 7.812914 2.538933 9.809071 0.000000 25 C 2.090476 7.665110 5.632906 7.936453 0.000000 26 C 8.854122 3.027680 11.109456 1.403571 9.051346 27 C 7.977944 3.776792 9.771475 1.403093 7.746616 28 C 9.890379 4.411200 12.214856 2.425722 9.873877 29 C 9.111350 4.959019 11.006284 2.426447 8.688055 30 C 10.011973 5.219549 12.173845 2.803580 9.712918 31 C 11.236847 6.624658 13.444650 4.232337 10.787691 32 H 4.950061 4.212256 4.841755 5.688400 6.038217 33 H 3.199774 3.826412 6.132546 4.651847 3.870960 34 H 2.647395 4.612493 5.109530 6.054397 4.137541 35 H 6.407853 4.868184 5.731297 4.899207 6.525043 36 H 6.153338 5.780614 4.319318 6.397738 6.581119 37 H 7.009286 4.632296 5.934585 5.357807 7.592442 38 H 3.677857 5.671847 5.127317 5.626452 3.140402 39 H 4.690073 7.285650 3.373301 7.430874 4.281884 40 H 5.052404 8.513983 2.162603 9.986607 6.332229 41 H 5.781120 9.439605 2.145292 9.847984 5.544020 42 H 1.081150 6.945819 5.172670 8.202903 3.150063 43 H 7.615148 1.080629 9.825362 2.948840 8.472391 44 H 3.136139 8.483317 6.223774 8.498381 1.081456 45 H 9.005930 2.731111 11.351984 2.165336 9.430403 46 H 7.377219 4.041458 8.868303 2.147004 7.039571 47 H 10.741276 5.070965 13.204115 3.408790 10.785257 48 H 9.438753 5.900826 11.160659 3.409767 8.789083 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141686 8.077183 7.520987 8.393963 33 H 5.726902 4.968805 6.830288 6.206227 7.042108 34 H 7.077996 6.518624 8.298428 7.825392 8.634211 35 H 6.239160 4.685531 7.179510 5.872954 7.027560 36 H 7.693927 6.363896 8.753239 7.604919 8.719583 37 H 6.520980 5.546226 7.618167 6.798580 7.744304 38 H 6.947232 5.287127 7.803135 6.362853 7.553256 39 H 8.816957 7.036624 9.704621 8.113038 9.396322 40 H 11.152713 10.249112 12.390745 11.580725 12.592619 41 H 11.227069 9.504571 12.162626 10.585352 11.875641 42 H 9.175478 8.528864 10.292024 9.718110 10.544358 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611901 8.158392 10.322175 8.977921 10.035312 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359740 3.254420 0.000000 34 H 9.995505 2.607708 1.779207 0.000000 35 H 8.269366 3.059453 4.260706 4.746758 0.000000 36 H 9.998976 2.497796 4.715415 4.528803 1.776171 37 H 9.053525 2.474964 4.853549 4.877972 1.774253 38 H 8.720714 4.034410 2.598003 3.460426 3.488485 39 H 10.545589 4.314898 4.529921 4.582020 3.542636 40 H 13.950594 4.493969 6.149611 4.651046 6.443965 41 H 13.021038 5.801974 6.602776 6.117936 5.556873 42 H 11.815357 4.914414 3.582834 2.547754 6.843737 43 H 6.635427 5.144819 4.667956 5.394806 5.924300 44 H 11.012767 6.969254 4.765678 5.189723 7.119831 45 H 4.581345 6.841916 5.913966 7.086174 6.709243 46 H 4.597525 5.574530 4.499357 6.023939 3.819618 47 H 2.675550 8.954860 7.709760 9.131225 8.201753 48 H 2.676029 8.049922 6.707808 8.356782 6.084874 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163709 4.706428 2.416179 0.000000 40 H 4.939751 6.139084 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420311 7.186798 4.508975 5.358825 4.694177 43 H 6.815410 5.592009 6.667451 8.346791 9.353489 44 H 7.264909 8.338175 3.664636 4.667073 7.150659 45 H 8.008667 6.741347 7.463996 9.318899 11.187809 46 H 5.527935 4.924904 4.392484 6.023769 9.496655 47 H 9.741293 8.536245 8.827625 10.760002 13.291288 48 H 7.847322 7.205634 6.459332 8.091260 11.925091 41 42 43 44 45 41 H 0.000000 42 H 6.243159 0.000000 43 H 10.485037 7.610277 0.000000 44 H 5.812577 4.167134 9.292788 0.000000 45 H 11.663405 9.204520 2.256689 10.073580 0.000000 46 H 8.488644 7.991860 4.794804 7.426678 4.297771 47 H 13.212220 11.095330 4.704869 11.240317 2.452713 48 H 10.531471 10.134518 6.345763 8.960545 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794538582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2610. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2809 2540. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2422 768. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000003061 -0.000002151 2 9 0.000000420 -0.000002209 -0.000000451 3 9 -0.000000215 0.000001485 0.000000279 4 8 -0.000000282 0.000001452 0.000000607 5 7 0.000000143 -0.000000973 0.000002978 6 7 0.000000169 -0.000000222 -0.000001469 7 7 -0.000000197 0.000000447 0.000003706 8 7 0.000000039 -0.000000960 0.000005310 9 7 -0.000000311 0.000002232 -0.000000609 10 6 0.000000017 0.000000094 0.000000179 11 6 0.000000079 -0.000000323 -0.000001592 12 6 0.000000195 -0.000001275 0.000001404 13 6 -0.000000024 0.000000478 0.000000152 14 6 -0.000000101 0.000001049 -0.000002739 15 6 0.000000192 -0.000001127 -0.000001555 16 6 0.000000042 -0.000000737 -0.000000073 17 6 -0.000000395 0.000001994 0.000000494 18 6 0.000000248 -0.000001217 -0.000001621 19 6 0.000000083 -0.000000394 -0.000000112 20 6 -0.000000461 0.000002344 0.000000598 21 6 0.000000178 -0.000001749 0.000003998 22 6 0.000000556 -0.000002792 -0.000001993 23 6 -0.000000229 0.000001163 0.000000169 24 6 0.000000126 -0.000000499 -0.000001409 25 6 -0.000000133 0.000000289 0.000005153 26 6 0.000000266 -0.000001382 -0.000001656 27 6 -0.000000169 0.000001090 -0.000000925 28 6 0.000000180 -0.000000668 -0.000001478 29 6 -0.000000266 0.000001789 -0.000000690 30 6 -0.000000077 0.000000942 -0.000001032 31 6 -0.000000449 0.000001574 -0.000000658 32 1 0.000000260 -0.000001288 -0.000001971 33 1 0.000000206 -0.000001434 0.000001407 34 1 0.000000399 -0.000002412 0.000001002 35 1 -0.000000295 0.000002005 -0.000002387 36 1 -0.000000212 0.000001548 -0.000002727 37 1 -0.000000028 0.000000694 -0.000003970 38 1 -0.000000311 0.000001530 0.000001812 39 1 -0.000000533 0.000002906 0.000000787 40 1 0.000000235 -0.000001331 -0.000000388 41 1 -0.000000638 0.000003552 0.000000848 42 1 0.000000406 -0.000002898 0.000003630 43 1 0.000000707 -0.000003755 -0.000002173 44 1 -0.000000361 0.000001236 0.000006057 45 1 0.000000514 -0.000002613 -0.000002053 46 1 -0.000000289 0.000001772 -0.000000704 47 1 0.000000276 -0.000001377 -0.000001660 48 1 -0.000000538 0.000003034 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 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 0.000000133 RMS 0.000000020 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 22 107 DE= -2.23D-11 DEPred=-2.26D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00189 0.00312 0.00343 0.00497 Eigenvalues --- 0.00572 0.00937 0.01248 0.01439 0.01492 Eigenvalues --- 0.01803 0.01879 0.01971 0.02054 0.02066 Eigenvalues --- 0.02124 0.02134 0.02157 0.02160 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02469 Eigenvalues --- 0.02505 0.02651 0.02885 0.03851 0.04834 Eigenvalues --- 0.04920 0.04977 0.05494 0.05597 0.05670 Eigenvalues --- 0.05690 0.05890 0.06266 0.06704 0.06842 Eigenvalues --- 0.07429 0.08102 0.08259 0.09364 0.12328 Eigenvalues --- 0.14536 0.14925 0.15768 0.15976 0.15999 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16021 Eigenvalues --- 0.16046 0.16081 0.16143 0.16922 0.17191 Eigenvalues --- 0.18170 0.18746 0.19954 0.21825 0.22002 Eigenvalues --- 0.22651 0.22722 0.23385 0.23768 0.24137 Eigenvalues --- 0.24192 0.24599 0.24857 0.24972 0.25029 Eigenvalues --- 0.25109 0.25634 0.25820 0.26537 0.26942 Eigenvalues --- 0.27387 0.28486 0.29107 0.29642 0.30159 Eigenvalues --- 0.32204 0.32845 0.33554 0.34439 0.34499 Eigenvalues --- 0.34522 0.34536 0.34812 0.34995 0.35383 Eigenvalues --- 0.35394 0.35412 0.35439 0.35495 0.35551 Eigenvalues --- 0.35574 0.35631 0.35738 0.35998 0.36055 Eigenvalues --- 0.36279 0.41298 0.42047 0.42282 0.42380 Eigenvalues --- 0.42976 0.44044 0.44962 0.45520 0.46229 Eigenvalues --- 0.46603 0.47138 0.47290 0.47542 0.47766 Eigenvalues --- 0.47938 0.48714 0.49431 0.49572 0.52219 Eigenvalues --- 0.53055 0.54426 0.55925 0.56617 0.60686 Eigenvalues --- 0.64194 0.66422 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.07320265D-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: 0.68745 0.31255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 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2.07346 -0.00000 -0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 0.00000 -0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 -0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 -0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 0.00000 2.09656 A84 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 A85 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00671 0.00000 -0.00000 0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 0.00000 -0.00407 D4 3.13490 -0.00000 0.00000 -0.00000 0.00000 3.13490 D5 -2.80169 0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 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0.00000 -0.00000 0.00574 D25 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 -0.00000 0.00000 0.00000 -0.92028 D31 1.24953 0.00000 -0.00000 0.00000 0.00000 1.24953 D32 -2.98550 -0.00000 -0.00000 0.00000 0.00000 -2.98549 D33 -2.99049 0.00000 -0.00000 0.00000 0.00000 -2.99048 D34 -0.82067 0.00000 -0.00000 0.00000 0.00000 -0.82067 D35 1.22749 -0.00000 -0.00000 0.00000 0.00000 1.22749 D36 1.17589 0.00000 -0.00000 0.00000 0.00000 1.17589 D37 -2.93748 0.00000 -0.00000 0.00000 0.00000 -2.93748 D38 -0.88933 -0.00000 -0.00000 0.00000 0.00000 -0.88932 D39 1.15859 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 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-3.11786 D61 1.06239 -0.00000 -0.00000 0.00000 0.00000 1.06239 D62 -1.02602 -0.00000 -0.00000 0.00000 0.00000 -1.02602 D63 1.93367 -0.00000 -0.00001 0.00001 0.00001 1.93368 D64 -1.23943 -0.00000 -0.00000 0.00001 0.00001 -1.23942 D65 -2.16757 -0.00000 -0.00001 0.00001 0.00001 -2.16756 D66 0.94252 0.00000 -0.00001 0.00001 0.00001 0.94252 D67 -0.10431 -0.00000 -0.00001 0.00001 0.00001 -0.10430 D68 3.00578 0.00000 -0.00001 0.00001 0.00001 3.00578 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12892 -0.00000 -0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 -0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00214 -0.00000 -0.00000 0.00000 0.00000 0.00214 D80 -3.13942 -0.00000 -0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 -0.00000 -0.00000 0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 -0.00000 0.00000 -0.00000 0.00096 D86 -3.13772 0.00000 -0.00000 0.00000 -0.00000 -3.13772 D87 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D89 -3.06631 -0.00000 -0.00002 -0.00001 -0.00002 -3.06633 D90 0.07583 -0.00000 -0.00002 -0.00000 -0.00002 0.07581 D91 0.07832 -0.00000 -0.00002 -0.00000 -0.00002 0.07830 D92 -3.06273 -0.00000 -0.00002 -0.00000 -0.00002 -3.06275 D93 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D94 0.00169 0.00000 -0.00000 0.00000 0.00000 0.00169 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D98 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 -0.00000 0.00000 -0.00000 -3.13771 D102 0.00960 -0.00000 -0.00000 -0.00000 -0.00000 0.00960 D103 0.00334 0.00000 -0.00000 -0.00000 -0.00000 0.00334 D104 -3.13253 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D105 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.339029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716888 2.570069 2 9 0 -3.569141 -1.124060 1.740368 3 9 0 -7.011476 -1.113597 -1.428648 4 8 0 -0.871652 0.275449 -1.264316 5 7 0 -2.122069 2.042584 0.714942 6 7 0 1.547887 -1.021100 0.236546 7 7 0 -1.813703 2.737689 -0.402138 8 7 0 -3.474248 3.765175 0.724624 9 7 0 8.648136 0.957582 -1.666382 10 6 0 -1.559277 -0.214784 -0.140720 11 6 0 -0.888224 -1.566558 0.262670 12 6 0 -1.431729 0.804088 1.016685 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806522 -2.523753 -0.929632 15 6 0 0.476515 -1.386720 0.873041 16 6 0 -3.968856 -0.899543 0.467968 17 6 0 -3.518356 -0.256789 -1.770156 18 6 0 2.650206 -0.972067 1.061014 19 6 0 -5.304775 -1.125915 0.179648 20 6 0 -4.850680 -0.470445 -2.111016 21 6 0 -3.113229 2.666938 1.370266 22 6 0 2.403005 -1.318245 2.367218 23 6 0 -5.723124 -0.901911 -1.123830 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654862 3.758624 -0.352583 26 6 0 5.122833 -0.581160 1.259929 27 6 0 4.015326 -0.150207 -0.842185 28 6 0 6.332335 -0.190370 0.709826 29 6 0 5.219940 0.242313 -1.403911 30 6 0 6.388330 0.225262 -0.629190 31 6 0 7.633879 0.628818 -1.201115 32 1 0 -1.530540 -2.010861 1.029083 33 1 0 -0.372757 1.027407 1.169516 34 1 0 -1.852050 0.410565 1.942029 35 1 0 -0.151249 -2.114447 -1.699851 36 1 0 -1.797561 -2.688137 -1.360265 37 1 0 -0.407129 -3.488986 -0.607541 38 1 0 -1.065085 1.231419 -1.326217 39 1 0 -2.813444 0.072286 -2.525208 40 1 0 -5.990428 -1.464585 0.947111 41 1 0 -5.210739 -0.308453 -3.120713 42 1 0 -3.527650 2.296561 2.297608 43 1 0 3.086165 -1.357603 3.203580 44 1 0 -2.668035 4.520431 -1.120062 45 1 0 5.101819 -0.905755 2.294951 46 1 0 3.106854 -0.138763 -1.433678 47 1 0 7.236254 -0.206870 1.309280 48 1 0 5.262451 0.563362 -2.439328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334422 8.720328 3.128545 4.804539 7 N 5.937189 4.752367 6.550036 2.773704 1.351343 8 N 7.162650 4.994533 6.399295 4.786185 2.189932 9 N 9.353060 12.853055 15.797776 9.552660 11.083557 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840940 12 C 3.678121 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258187 9.978304 4.400788 5.655306 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965111 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143080 5.873795 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637318 11.138141 5.197247 6.608150 25 C 7.079315 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722154 12.439991 6.560445 7.724612 27 C 4.975928 8.071066 11.084332 4.923609 6.700790 28 C 6.078851 9.998651 13.545579 7.484093 8.744315 29 C 6.293705 9.434056 12.306366 6.093282 7.850835 30 C 6.767361 10.324084 13.490236 7.287883 8.805466 31 C 8.192129 11.714631 14.750397 8.513103 10.042337 32 H 2.768076 2.334146 6.073400 3.304698 4.108407 33 H 3.279245 3.895067 7.443584 2.595742 2.072995 34 H 3.419288 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949542 6.938153 2.533827 5.195793 36 H 4.783438 3.898558 5.446903 3.106342 5.176051 37 H 3.817937 4.593896 7.066406 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872044 3.465961 6.136058 4.881241 2.131899 43 H 2.446990 6.818258 11.112130 6.188156 6.699275 44 H 8.012782 6.391739 7.120601 4.611688 3.131301 45 H 4.435238 8.691419 12.674395 7.053082 7.960758 46 H 4.906617 7.457498 10.165181 4.003594 6.059412 47 H 6.777928 10.852817 14.536719 8.520221 9.643209 48 H 7.117245 9.915355 12.429117 6.252261 8.165087 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612479 10.687243 12.670898 0.000000 10 C 3.232173 2.974924 4.500668 10.387173 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431974 1.547241 13 C 4.673632 3.425574 4.414787 11.831380 1.535104 14 C 3.026744 5.382884 7.028793 10.102130 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522934 4.316391 4.697883 12.930307 2.577881 17 C 5.502530 3.707319 4.733082 12.227386 2.548493 18 C 1.377410 5.985782 7.750068 6.865668 4.442678 19 C 6.853701 5.239608 5.250771 14.227878 3.868017 20 C 6.837830 4.736624 5.279762 13.581420 3.844575 21 C 6.050864 2.198907 1.324127 12.266737 3.605852 22 C 2.315013 6.473064 7.942378 7.775023 4.817370 23 C 7.398137 5.389907 5.500538 14.501213 4.333159 24 C 2.454108 6.699946 8.594399 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718774 4.127126 26 C 3.744476 7.867195 9.648159 4.833093 6.837152 27 C 2.830259 6.520059 8.595279 4.834193 5.618934 28 C 4.879041 8.727424 10.574290 3.510996 7.937352 29 C 4.215600 7.530112 9.619258 3.511841 6.911033 30 C 5.072751 8.581212 10.565710 2.592061 7.974754 31 C 6.467488 9.713008 11.701952 1.163303 9.292482 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959002 2.733402 4.160834 9.456411 2.160460 34 H 4.064224 3.303346 3.920077 11.116373 2.194224 35 H 2.798590 5.290656 7.175678 9.320282 2.832341 36 H 4.064584 5.509796 6.985934 11.067862 2.767949 37 H 3.259606 6.386872 7.987787 10.143517 3.502252 38 H 3.787307 1.919167 4.053385 9.723032 1.934201 39 H 5.276740 3.551237 4.963416 11.527755 2.709451 40 H 7.584707 6.076563 5.807845 15.066015 4.730802 41 H 7.580111 5.311260 5.864850 13.992367 4.714054 42 H 6.404368 3.228132 2.152663 12.874619 4.015818 43 H 3.358992 7.333576 8.684878 7.746750 5.836995 44 H 7.093868 2.103204 2.150176 11.876366 4.960919 45 H 4.108620 8.268822 9.891027 5.633875 7.126017 46 H 2.449192 5.792231 7.950465 5.653488 4.842550 47 H 5.845617 9.669597 11.438260 3.493412 8.914254 48 H 4.844461 7.677878 9.828128 3.495099 7.240517 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490295 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632315 6.128108 5.437429 22 C 3.914456 4.586220 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573361 7.050613 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703757 8.343257 6.612495 4.731478 27 C 5.222217 5.834079 7.069000 5.375089 4.122396 28 C 7.364123 7.833505 9.448033 7.687377 5.979006 29 C 6.584768 7.100675 8.339055 6.647880 5.508025 30 C 7.546806 8.012320 9.451811 7.707999 6.309100 31 C 8.921244 9.334592 10.751233 9.014032 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148917 5.092491 3.427728 5.613991 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359830 6.873483 8.608858 6.922741 4.862776 46 H 4.569118 5.243280 6.226873 4.610503 3.714435 47 H 8.303691 8.731642 10.430328 8.664116 6.875785 48 H 7.047564 7.537508 8.590405 6.974374 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824830 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777039 4.309821 6.823135 4.539403 4.998122 22 C 6.662062 7.301168 1.373723 8.014507 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806377 1.470258 9.272540 9.174834 25 C 4.909013 4.344960 7.247168 5.582476 5.079245 26 C 9.131669 9.162793 2.511227 10.497561 10.528366 27 C 8.125587 7.591366 2.482171 9.426581 8.962061 28 C 10.328406 10.158288 3.780536 11.686688 11.536698 29 C 9.446785 8.760197 3.762195 10.730766 10.120544 30 C 10.475699 9.983817 4.273635 11.798670 11.357604 31 C 11.821388 11.201806 5.702373 13.129904 12.565847 32 H 2.737748 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626014 5.471877 5.749542 34 H 2.893114 4.123379 4.791468 4.169900 5.118117 35 H 4.555169 3.846199 4.095798 5.573917 4.995643 36 H 3.355000 3.006758 5.346974 4.136716 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709088 4.802748 7.097816 4.399690 5.370539 43 H 7.580681 8.340836 2.220200 8.922204 9.592991 44 H 5.795696 4.895661 7.950366 6.365757 5.536674 45 H 9.252840 9.552677 2.745433 10.621684 10.892853 46 H 7.366187 6.634798 2.669534 8.621647 7.993193 47 H 11.257979 11.186914 4.656071 12.625297 12.564309 48 H 9.788233 8.844377 4.629661 11.017212 10.171134 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812901 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936443 0.000000 26 C 8.854097 3.027680 11.109454 1.403571 9.051324 27 C 7.977941 3.776792 9.771478 1.403093 7.746617 28 C 9.890353 4.411200 12.214854 2.425722 9.873853 29 C 9.111343 4.959020 11.006286 2.426447 8.688052 30 C 10.011955 5.219549 12.173845 2.803580 9.712903 31 C 11.236827 6.624659 13.444651 4.232337 10.787673 32 H 4.950062 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651835 3.870960 34 H 2.647395 4.612490 5.109530 6.054387 4.137541 35 H 6.407854 4.868183 5.731303 4.899210 6.525043 36 H 6.153341 5.780613 4.319322 6.397740 6.581118 37 H 7.009287 4.632295 5.934586 5.357814 7.592442 38 H 3.677857 5.671851 5.127317 5.626450 3.140401 39 H 4.690076 7.285653 3.373301 7.430877 4.281885 40 H 5.052407 8.513979 2.162603 9.986604 6.332229 41 H 5.781124 9.439606 2.145292 9.847988 5.544021 42 H 1.081150 6.945814 5.172675 8.202889 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472395 44 H 3.136140 8.483319 6.223775 8.498373 1.081456 45 H 9.005897 2.731111 11.351980 2.165337 9.430374 46 H 7.377228 4.041459 8.868309 2.147003 7.039585 47 H 10.741242 5.070964 13.204112 3.408790 10.785226 48 H 9.438753 5.900827 11.160664 3.409767 8.789087 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141686 8.077185 7.520986 8.393963 33 H 5.726882 4.968802 6.830268 6.206220 7.042094 34 H 7.077978 6.518621 8.298410 7.825386 8.634198 35 H 6.239168 4.685528 7.179518 5.872953 7.027564 36 H 7.693935 6.363894 8.753247 7.604917 8.719586 37 H 6.520995 5.546225 7.618182 6.798581 7.744312 38 H 6.947224 5.287131 7.803126 6.362854 7.553251 39 H 8.816958 7.036630 9.704623 8.113043 9.396325 40 H 11.152707 10.249112 12.390740 11.580724 12.592616 41 H 11.227070 9.504578 12.162628 10.585359 11.875645 42 H 9.175451 8.528860 10.291996 9.718102 10.544339 43 H 2.920387 4.323119 4.256626 5.323693 5.300932 44 H 9.611879 8.158394 10.322151 8.977918 10.035297 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359725 3.254421 0.000000 34 H 9.995491 2.607709 1.779207 0.000000 35 H 8.269369 3.059453 4.260703 4.746758 0.000000 36 H 9.998980 2.497796 4.715414 4.528805 1.776171 37 H 9.053533 2.474963 4.853548 4.877972 1.774253 38 H 8.720709 4.034410 2.598004 3.460426 3.488484 39 H 10.545592 4.314896 4.529922 4.582021 3.542640 40 H 13.950591 4.493968 6.149611 4.651046 6.443970 41 H 13.021043 5.801971 6.602776 6.117936 5.556879 42 H 11.815336 4.914417 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667959 5.394804 5.924298 44 H 11.012750 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841919 5.913941 7.086151 6.709255 46 H 4.597524 5.574528 4.499363 6.023943 3.819608 47 H 2.675549 8.954862 7.709736 9.131203 8.201763 48 H 2.676029 8.049921 6.707807 8.356780 6.084869 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939757 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358829 4.694182 43 H 6.815408 5.592007 6.667457 8.346795 9.353483 44 H 7.264907 8.338174 3.664635 4.667073 7.150659 45 H 8.008679 6.741368 7.463985 9.318898 11.187802 46 H 5.527927 4.924893 4.392496 6.023778 9.496657 47 H 9.741302 8.536263 8.827613 10.760002 13.291280 48 H 7.847318 7.205630 6.459337 8.091268 11.925093 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812578 4.167134 9.292793 0.000000 45 H 11.663405 9.204485 2.256686 10.073551 0.000000 46 H 8.488653 7.991867 4.794806 7.426694 4.297771 47 H 13.212221 11.095295 4.704869 11.240286 2.452712 48 H 10.531479 10.134516 6.345765 8.960551 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796127690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1314 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3398 3182. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000595 -0.000003070 -0.000002099 2 9 0.000000386 -0.000002209 -0.000000492 3 9 -0.000000280 0.000001477 0.000000251 4 8 -0.000000298 0.000001470 0.000000634 5 7 0.000000095 -0.000000943 0.000002971 6 7 0.000000073 -0.000000296 -0.000001431 7 7 -0.000000160 0.000000403 0.000003803 8 7 0.000000036 -0.000000966 0.000005318 9 7 -0.000000411 0.000002205 -0.000000552 10 6 -0.000000010 0.000000106 0.000000176 11 6 0.000000127 -0.000000393 -0.000001579 12 6 0.000000196 -0.000001264 0.000001346 13 6 -0.000000090 0.000000451 0.000000195 14 6 -0.000000128 0.000001061 -0.000002740 15 6 0.000000217 -0.000001017 -0.000001654 16 6 0.000000151 -0.000000690 -0.000000127 17 6 -0.000000358 0.000001989 0.000000549 18 6 0.000000270 -0.000001201 -0.000001608 19 6 0.000000063 -0.000000394 -0.000000123 20 6 -0.000000422 0.000002355 0.000000565 21 6 0.000000233 -0.000001753 0.000003924 22 6 0.000000543 -0.000002777 -0.000001984 23 6 -0.000000200 0.000001146 0.000000241 24 6 0.000000117 -0.000000509 -0.000001401 25 6 -0.000000192 0.000000296 0.000005173 26 6 0.000000249 -0.000001395 -0.000001675 27 6 -0.000000191 0.000001090 -0.000000884 28 6 0.000000138 -0.000000724 -0.000001390 29 6 -0.000000379 0.000001812 -0.000000736 30 6 -0.000000177 0.000000895 -0.000000940 31 6 -0.000000093 0.000001686 -0.000000846 32 1 0.000000287 -0.000001313 -0.000001967 33 1 0.000000224 -0.000001437 0.000001416 34 1 0.000000398 -0.000002397 0.000000983 35 1 -0.000000297 0.000001999 -0.000002384 36 1 -0.000000208 0.000001543 -0.000002729 37 1 -0.000000023 0.000000684 -0.000003979 38 1 -0.000000316 0.000001522 0.000001796 39 1 -0.000000530 0.000002915 0.000000789 40 1 0.000000246 -0.000001331 -0.000000377 41 1 -0.000000647 0.000003550 0.000000840 42 1 0.000000413 -0.000002874 0.000003601 43 1 0.000000717 -0.000003764 -0.000002166 44 1 -0.000000367 0.000001237 0.000006074 45 1 0.000000514 -0.000002632 -0.000002060 46 1 -0.000000296 0.000001792 -0.000000713 47 1 0.000000305 -0.000001393 -0.000001669 48 1 -0.000000521 0.000003059 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000022 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 22 108 DE= 1.68D-11 DEPred=-2.34D-12 R=-7.19D+00 Trust test=-7.19D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00222 0.00306 0.00343 0.00496 Eigenvalues --- 0.00567 0.00936 0.01241 0.01445 0.01492 Eigenvalues --- 0.01803 0.01885 0.01965 0.02055 0.02066 Eigenvalues --- 0.02124 0.02133 0.02156 0.02162 0.02174 Eigenvalues --- 0.02181 0.02189 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02466 Eigenvalues --- 0.02505 0.02655 0.02891 0.03848 0.04830 Eigenvalues --- 0.04900 0.04939 0.05492 0.05593 0.05652 Eigenvalues --- 0.05688 0.05894 0.06250 0.06705 0.06841 Eigenvalues --- 0.07417 0.07992 0.08121 0.09360 0.12321 Eigenvalues --- 0.14302 0.14869 0.15751 0.15975 0.15999 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16021 Eigenvalues --- 0.16045 0.16080 0.16143 0.16870 0.17190 Eigenvalues --- 0.18147 0.18750 0.19920 0.21664 0.21995 Eigenvalues --- 0.22597 0.22715 0.23381 0.23748 0.24130 Eigenvalues --- 0.24150 0.24590 0.24850 0.24971 0.25029 Eigenvalues --- 0.25109 0.25633 0.25771 0.26506 0.26967 Eigenvalues --- 0.27382 0.28433 0.29098 0.29613 0.29912 Eigenvalues --- 0.32157 0.32805 0.33516 0.34439 0.34500 Eigenvalues --- 0.34523 0.34537 0.34806 0.34995 0.35371 Eigenvalues --- 0.35394 0.35406 0.35431 0.35493 0.35546 Eigenvalues --- 0.35573 0.35632 0.35724 0.35992 0.36060 Eigenvalues --- 0.36278 0.41253 0.42003 0.42102 0.42375 Eigenvalues --- 0.42975 0.43986 0.44948 0.45501 0.46251 Eigenvalues --- 0.46611 0.47111 0.47270 0.47540 0.47764 Eigenvalues --- 0.47923 0.48706 0.49335 0.49565 0.52174 Eigenvalues --- 0.53047 0.54386 0.55919 0.56609 0.60689 Eigenvalues --- 0.64182 0.66373 1.26163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.97961505D-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: 0.33689 0.66311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.881902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716875 2.570074 2 9 0 -3.569144 -1.124061 1.740367 3 9 0 -7.011472 -1.113603 -1.428656 4 8 0 -0.871651 0.275453 -1.264311 5 7 0 -2.122074 2.042585 0.714944 6 7 0 1.547889 -1.021099 0.236547 7 7 0 -1.813707 2.737692 -0.402135 8 7 0 -3.474258 3.765173 0.724622 9 7 0 8.648139 0.957570 -1.666388 10 6 0 -1.559277 -0.214782 -0.140717 11 6 0 -0.888223 -1.566554 0.262674 12 6 0 -1.431733 0.804091 1.016688 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806519 -2.523750 -0.929628 15 6 0 0.476516 -1.386714 0.873044 16 6 0 -3.968857 -0.899545 0.467966 17 6 0 -3.518353 -0.256789 -1.770157 18 6 0 2.650208 -0.972062 1.061016 19 6 0 -5.304775 -1.125919 0.179644 20 6 0 -4.850676 -0.470447 -2.111019 21 6 0 -3.113239 2.666936 1.370265 22 6 0 2.403006 -1.318234 2.367221 23 6 0 -5.723121 -0.901916 -1.123835 24 6 0 3.945441 -0.566071 0.496038 25 6 0 -2.654869 3.758625 -0.352582 26 6 0 5.122837 -0.581173 1.259924 27 6 0 4.015325 -0.150197 -0.842183 28 6 0 6.332340 -0.190387 0.709819 29 6 0 5.219940 0.242320 -1.403910 30 6 0 6.388333 0.225256 -0.629193 31 6 0 7.633882 0.628809 -1.201120 32 1 0 -1.530538 -2.010858 1.029087 33 1 0 -0.372762 1.027412 1.169521 34 1 0 -1.852055 0.410567 1.942031 35 1 0 -0.151248 -2.114444 -1.699847 36 1 0 -1.797559 -2.688136 -1.360260 37 1 0 -0.407124 -3.488983 -0.607536 38 1 0 -1.065086 1.231422 -1.326213 39 1 0 -2.813440 0.072287 -2.525207 40 1 0 -5.990429 -1.464591 0.947106 41 1 0 -5.210733 -0.308455 -3.120717 42 1 0 -3.527661 2.296558 2.297605 43 1 0 3.086166 -1.357587 3.203583 44 1 0 -2.668042 4.520431 -1.120061 45 1 0 5.101825 -0.905777 2.294942 46 1 0 3.106851 -0.138743 -1.433672 47 1 0 7.236261 -0.206897 1.309270 48 1 0 5.262449 0.563377 -2.439325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615395 4.273546 6.297133 0.000000 5 N 5.081758 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334425 8.720328 3.128545 4.804545 7 N 5.937184 4.752368 6.550037 2.773705 1.351343 8 N 7.162646 4.994532 6.399293 4.786185 2.189932 9 N 9.353060 12.853060 15.797775 9.552662 11.083569 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678117 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089021 6.382709 2.819893 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305550 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400787 5.655310 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663331 21 C 5.965108 3.836207 6.109227 4.205342 1.342262 22 C 1.712383 6.008096 10.152977 5.143077 5.873795 23 C 7.497423 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637322 11.138141 5.197246 6.608158 25 C 7.079310 5.390450 6.623936 4.017910 2.090042 26 C 4.703976 8.722161 12.439993 6.560447 7.724627 27 C 4.975928 8.071068 11.084329 4.923607 6.700791 28 C 6.078851 9.998657 13.545579 7.484095 8.744330 29 C 6.293704 9.434059 12.306363 6.093280 7.850839 30 C 6.767361 10.324089 13.490236 7.287884 8.805477 31 C 8.192129 11.714636 14.750396 8.513105 10.042348 32 H 2.768076 2.334147 6.073402 3.304698 4.108406 33 H 3.279240 3.895068 7.443584 2.595742 2.072995 34 H 3.419286 2.311741 6.348560 3.355605 2.059644 35 H 4.382085 4.949540 6.938148 2.533828 5.195793 36 H 4.783440 3.898555 5.446900 3.106344 5.176051 37 H 3.817941 4.593894 7.066405 3.849431 5.940391 38 H 5.212322 4.606791 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854690 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872043 3.465959 6.136054 4.881240 2.131899 43 H 2.446990 6.818261 11.112132 6.188152 6.699274 44 H 8.012777 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691427 12.674397 7.053085 7.960776 46 H 4.906617 7.457498 10.165178 4.003588 6.059406 47 H 6.777928 10.852824 14.536721 8.520224 9.643227 48 H 7.117244 9.915357 12.429113 6.252259 8.165087 6 7 8 9 10 6 N 0.000000 7 N 5.082986 0.000000 8 N 6.954751 2.254490 0.000000 9 N 7.612480 10.687254 12.670914 0.000000 10 C 3.232175 2.974924 4.500667 10.387176 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580235 2.428534 3.609047 10.431983 1.547241 13 C 4.673632 3.425575 4.414785 11.831382 1.535104 14 C 3.026741 5.382885 7.028792 10.102127 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697882 12.930310 2.577881 17 C 5.502530 3.707319 4.733079 12.227385 2.548493 18 C 1.377410 5.985785 7.750073 6.865668 4.442679 19 C 6.853701 5.239610 5.250769 14.227880 3.868017 20 C 6.837830 4.736625 5.279759 13.581419 3.844575 21 C 6.050870 2.198907 1.324127 12.266752 3.605851 22 C 2.315013 6.473062 7.942379 7.775022 4.817369 23 C 7.398137 5.389908 5.500535 14.501212 4.333159 24 C 2.454108 6.699952 8.594409 5.395640 5.552548 25 C 6.391870 1.323749 1.353444 11.718787 4.127126 26 C 3.744475 7.867208 9.648177 4.833093 6.837156 27 C 2.830260 6.520058 8.595281 4.834193 5.618934 28 C 4.879041 8.727438 10.574310 3.510996 7.937356 29 C 4.215601 7.530115 9.619263 3.511841 6.911034 30 C 5.072751 8.581221 10.565724 2.592061 7.974757 31 C 6.467488 9.713018 11.701967 1.163303 9.292485 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959009 2.733402 4.160835 9.456422 2.160460 34 H 4.064230 3.303346 3.920077 11.116384 2.194224 35 H 2.798588 5.290657 7.175677 9.320279 2.832340 36 H 4.064582 5.509798 6.985932 11.067859 2.767950 37 H 3.259602 6.386873 7.987786 10.143510 3.502252 38 H 3.787308 1.919167 4.053385 9.723037 1.934201 39 H 5.276739 3.551237 4.963413 11.527753 2.709451 40 H 7.584709 6.076564 5.807843 15.066017 4.730801 41 H 7.580109 5.311261 5.864847 13.992363 4.714054 42 H 6.404375 3.228132 2.152663 12.874636 4.015816 43 H 3.358992 7.333572 8.684877 7.746749 5.836994 44 H 7.093871 2.103204 2.150176 11.876380 4.960919 45 H 4.108619 8.268838 9.891050 5.633875 7.126022 46 H 2.449193 5.792222 7.950458 5.653489 4.842548 47 H 5.845617 9.669614 11.438285 3.493412 8.914259 48 H 4.844462 7.677876 9.828128 3.495099 7.240516 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451845 5.913233 4.280112 2.220857 19 C 4.439255 4.407497 2.451854 4.839289 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531314 24 C 4.941633 5.573367 7.050614 5.333494 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172384 6.703769 8.343260 6.612490 4.731477 27 C 5.222218 5.834082 7.068999 5.375089 4.122396 28 C 7.364122 7.833517 9.448036 7.687372 5.979006 29 C 6.584769 7.100679 8.339055 6.647879 5.508025 30 C 7.546805 8.012329 9.451813 7.707996 6.309100 31 C 8.921244 9.334601 10.751235 9.014029 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763582 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631541 5.712856 3.427753 5.394952 7.032608 42 H 5.102080 2.874217 3.940812 6.407419 5.623994 43 H 4.948574 5.465051 7.199215 5.796238 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359828 6.873497 8.608862 6.922732 4.862774 46 H 4.569119 5.243277 6.226870 4.610508 3.714436 47 H 8.303690 8.731656 10.430332 8.664109 6.875784 48 H 7.047565 7.537509 8.590403 6.974376 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824829 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777038 4.309818 6.823142 4.539401 4.998119 22 C 6.662065 7.301168 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921370 7.806376 1.470258 9.272542 9.174833 25 C 4.909013 4.344959 7.247171 5.582476 5.079244 26 C 9.131674 9.162793 2.511226 10.497564 10.528366 27 C 8.125588 7.591363 2.482171 9.426581 8.962058 28 C 10.328410 10.158289 3.780536 11.686691 11.536698 29 C 9.446786 8.760194 3.762194 10.730766 10.120541 30 C 10.475701 9.983816 4.273635 11.798672 11.357602 31 C 11.821390 11.201805 5.702373 13.129906 12.565846 32 H 2.737750 3.855377 4.307987 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749542 34 H 2.893114 4.123378 4.791474 4.169900 5.118117 35 H 4.555166 3.846196 4.095797 5.573914 4.995640 36 H 3.354997 3.006758 5.346972 4.136712 3.847507 37 H 4.532971 4.634491 4.297236 5.494607 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709085 4.802745 7.097823 4.399687 5.370535 43 H 7.580683 8.340835 2.220200 8.922207 9.592991 44 H 5.795696 4.895660 7.950368 6.365758 5.536674 45 H 9.252845 9.552679 2.745432 10.621689 10.892854 46 H 7.366185 6.634793 2.669534 8.621644 7.993188 47 H 11.257984 11.186915 4.656071 12.625301 12.564310 48 H 9.788232 8.844373 4.629661 11.017211 10.171129 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076290 8.854080 0.000000 24 C 7.812911 2.538933 9.809071 0.000000 25 C 2.090476 7.665110 5.632907 7.936450 0.000000 26 C 8.854115 3.027680 11.109455 1.403571 9.051339 27 C 7.977944 3.776792 9.771476 1.403093 7.746617 28 C 9.890371 4.411200 12.214856 2.425722 9.873870 29 C 9.111349 4.959020 11.006285 2.426447 8.688055 30 C 10.011968 5.219549 12.173845 2.803580 9.712914 31 C 11.236841 6.624658 13.444651 4.232337 10.787686 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826411 6.132546 4.651844 3.870960 34 H 2.647395 4.612492 5.109530 6.054394 4.137541 35 H 6.407853 4.868183 5.731299 4.899207 6.525043 36 H 6.153339 5.780614 4.319319 6.397738 6.581119 37 H 7.009286 4.632296 5.934585 5.357809 7.592442 38 H 3.677856 5.671848 5.127317 5.626452 3.140401 39 H 4.690073 7.285651 3.373301 7.430875 4.281884 40 H 5.052405 8.513982 2.162603 9.986607 6.332229 41 H 5.781121 9.439605 2.145292 9.847985 5.544020 42 H 1.081150 6.945817 5.172671 8.202899 3.150063 43 H 7.615148 1.080629 9.825362 2.948840 8.472392 44 H 3.136140 8.483317 6.223775 8.498378 1.081456 45 H 9.005919 2.731111 11.351982 2.165336 9.430393 46 H 7.377223 4.041458 8.868305 2.147003 7.039577 47 H 10.741265 5.070965 13.204114 3.408790 10.785247 48 H 9.438755 5.900826 11.160661 3.409767 8.789085 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141686 8.077184 7.520987 8.393963 33 H 5.726896 4.968805 6.830282 6.206226 7.042104 34 H 7.077991 6.518624 8.298423 7.825391 8.634207 35 H 6.239162 4.685529 7.179513 5.872953 7.027561 36 H 7.693929 6.363895 8.753242 7.604918 8.719584 37 H 6.520985 5.546225 7.618172 6.798580 7.744306 38 H 6.947230 5.287129 7.803132 6.362854 7.553254 39 H 8.816957 7.036626 9.704622 8.113040 9.396323 40 H 11.152711 10.249112 12.390744 11.580725 12.592618 41 H 11.227069 9.504574 12.162627 10.585354 11.875642 42 H 9.175470 8.528864 10.292016 9.718109 10.544353 43 H 2.920387 4.323118 4.256625 5.323691 5.300932 44 H 9.611893 8.158393 10.322167 8.977921 10.035308 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359736 3.254420 0.000000 34 H 9.995501 2.607708 1.779207 0.000000 35 H 8.269366 3.059453 4.260705 4.746758 0.000000 36 H 9.998977 2.497796 4.715415 4.528804 1.776171 37 H 9.053527 2.474964 4.853549 4.877972 1.774253 38 H 8.720713 4.034410 2.598004 3.460426 3.488484 39 H 10.545590 4.314897 4.529922 4.582020 3.542638 40 H 13.950593 4.493969 6.149612 4.651046 6.443966 41 H 13.021040 5.801973 6.602776 6.117935 5.556875 42 H 11.815351 4.914415 3.582833 2.547754 6.843737 43 H 6.635428 5.144818 4.667956 5.394805 5.924299 44 H 11.012762 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841917 5.913958 7.086167 6.709247 46 H 4.597525 5.574529 4.499360 6.023941 3.819614 47 H 2.675550 8.954861 7.709752 9.131218 8.201757 48 H 2.676029 8.049921 6.707809 8.356782 6.084872 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163709 4.706428 2.416180 0.000000 40 H 4.939752 6.139084 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420313 7.186799 4.508975 5.358826 4.694179 43 H 6.815409 5.592009 6.667452 8.346792 9.353487 44 H 7.264908 8.338174 3.664635 4.667072 7.150659 45 H 8.008671 6.741354 7.463992 9.318899 11.187807 46 H 5.527932 4.924899 4.392488 6.023772 9.496656 47 H 9.741296 8.536251 8.827621 10.760002 13.291286 48 H 7.847320 7.205632 6.459334 8.091263 11.925092 41 42 43 44 45 41 H 0.000000 42 H 6.243160 0.000000 43 H 10.485037 7.610276 0.000000 44 H 5.812577 4.167134 9.292789 0.000000 45 H 11.663405 9.204509 2.256688 10.073570 0.000000 46 H 8.488647 7.991863 4.794805 7.426684 4.297771 47 H 13.212220 11.095319 4.704869 11.240306 2.452713 48 H 10.531474 10.134519 6.345764 8.960548 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794988407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2533 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2426 661. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.74D-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 0.000000591 -0.000003079 -0.000002113 2 9 0.000000398 -0.000002204 -0.000000505 3 9 -0.000000267 0.000001477 0.000000259 4 8 -0.000000283 0.000001461 0.000000627 5 7 0.000000117 -0.000000967 0.000002983 6 7 0.000000101 -0.000000247 -0.000001441 7 7 -0.000000186 0.000000409 0.000003759 8 7 0.000000065 -0.000000972 0.000005307 9 7 -0.000000371 0.000002225 -0.000000575 10 6 -0.000000004 0.000000093 0.000000157 11 6 0.000000099 -0.000000359 -0.000001569 12 6 0.000000188 -0.000001269 0.000001366 13 6 -0.000000087 0.000000456 0.000000191 14 6 -0.000000121 0.000001054 -0.000002737 15 6 0.000000226 -0.000001062 -0.000001628 16 6 0.000000115 -0.000000709 -0.000000096 17 6 -0.000000366 0.000001985 0.000000539 18 6 0.000000224 -0.000001221 -0.000001621 19 6 0.000000096 -0.000000389 -0.000000106 20 6 -0.000000436 0.000002352 0.000000574 21 6 0.000000207 -0.000001742 0.000003959 22 6 0.000000551 -0.000002784 -0.000001981 23 6 -0.000000211 0.000001159 0.000000210 24 6 0.000000121 -0.000000509 -0.000001401 25 6 -0.000000194 0.000000318 0.000005173 26 6 0.000000294 -0.000001385 -0.000001668 27 6 -0.000000168 0.000001102 -0.000000926 28 6 0.000000158 -0.000000693 -0.000001463 29 6 -0.000000300 0.000001806 -0.000000699 30 6 -0.000000137 0.000000911 -0.000000971 31 6 -0.000000282 0.000001621 -0.000000746 32 1 0.000000276 -0.000001299 -0.000001974 33 1 0.000000224 -0.000001433 0.000001414 34 1 0.000000396 -0.000002405 0.000000992 35 1 -0.000000292 0.000002004 -0.000002390 36 1 -0.000000209 0.000001547 -0.000002727 37 1 -0.000000025 0.000000690 -0.000003974 38 1 -0.000000312 0.000001524 0.000001806 39 1 -0.000000529 0.000002907 0.000000788 40 1 0.000000238 -0.000001329 -0.000000381 41 1 -0.000000645 0.000003551 0.000000839 42 1 0.000000421 -0.000002877 0.000003601 43 1 0.000000716 -0.000003763 -0.000002162 44 1 -0.000000364 0.000001229 0.000006074 45 1 0.000000512 -0.000002619 -0.000002052 46 1 -0.000000296 0.000001775 -0.000000712 47 1 0.000000281 -0.000001378 -0.000001668 48 1 -0.000000529 0.000003041 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 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 22 109 DE= -5.23D-11 DEPred=-3.88D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00208 0.00310 0.00346 0.00503 Eigenvalues --- 0.00571 0.00940 0.01265 0.01442 0.01493 Eigenvalues --- 0.01803 0.01881 0.01971 0.02054 0.02067 Eigenvalues --- 0.02124 0.02134 0.02157 0.02161 0.02174 Eigenvalues --- 0.02180 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02470 Eigenvalues --- 0.02505 0.02650 0.02892 0.03849 0.04832 Eigenvalues --- 0.04911 0.04946 0.05492 0.05593 0.05615 Eigenvalues --- 0.05688 0.05891 0.06273 0.06674 0.06843 Eigenvalues --- 0.07406 0.08006 0.08126 0.09365 0.12326 Eigenvalues --- 0.14483 0.14917 0.15768 0.15973 0.15999 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16020 Eigenvalues --- 0.16046 0.16081 0.16145 0.16917 0.17170 Eigenvalues --- 0.18169 0.18773 0.19915 0.21797 0.22002 Eigenvalues --- 0.22649 0.22718 0.23384 0.23759 0.24134 Eigenvalues --- 0.24183 0.24591 0.24855 0.24971 0.25029 Eigenvalues --- 0.25114 0.25631 0.25779 0.26545 0.26950 Eigenvalues --- 0.27384 0.28481 0.29112 0.29629 0.30144 Eigenvalues --- 0.32217 0.32826 0.33523 0.34440 0.34500 Eigenvalues --- 0.34523 0.34536 0.34811 0.34986 0.35374 Eigenvalues --- 0.35393 0.35408 0.35436 0.35493 0.35550 Eigenvalues --- 0.35575 0.35632 0.35739 0.35998 0.36053 Eigenvalues --- 0.36280 0.41272 0.42035 0.42233 0.42379 Eigenvalues --- 0.42978 0.44079 0.44939 0.45512 0.46234 Eigenvalues --- 0.46602 0.47118 0.47284 0.47541 0.47761 Eigenvalues --- 0.47935 0.48705 0.49374 0.49576 0.52215 Eigenvalues --- 0.53042 0.54407 0.55930 0.56577 0.60649 Eigenvalues --- 0.64190 0.66402 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.15430623D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.47760022D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 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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 0.000017 0.000004 NO Predicted change in Energy=-9.727416D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716889 2.570072 2 9 0 -3.569141 -1.124052 1.740372 3 9 0 -7.011477 -1.113599 -1.428643 4 8 0 -0.871652 0.275441 -1.264319 5 7 0 -2.122065 2.042585 0.714932 6 7 0 1.547886 -1.021102 0.236549 7 7 0 -1.813699 2.737686 -0.402151 8 7 0 -3.474240 3.765180 0.724609 9 7 0 8.648130 0.957598 -1.666377 10 6 0 -1.559277 -0.214787 -0.140721 11 6 0 -0.888225 -1.566560 0.262675 12 6 0 -1.431727 0.804090 1.016680 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806523 -2.523759 -0.929624 15 6 0 0.476514 -1.386721 0.873045 16 6 0 -3.968857 -0.899541 0.467971 17 6 0 -3.518356 -0.256797 -1.770156 18 6 0 2.650205 -0.972068 1.061016 19 6 0 -5.304776 -1.125912 0.179653 20 6 0 -4.850680 -0.470453 -2.111014 21 6 0 -3.113223 2.666945 1.370255 22 6 0 2.403005 -1.318245 2.367220 23 6 0 -5.723125 -0.901914 -1.123826 24 6 0 3.945438 -0.566071 0.496040 25 6 0 -2.654855 3.758623 -0.352599 26 6 0 5.122838 -0.581196 1.259920 27 6 0 4.015317 -0.150169 -0.842172 28 6 0 6.332339 -0.190402 0.709817 29 6 0 5.219930 0.242356 -1.403897 30 6 0 6.388327 0.225270 -0.629187 31 6 0 7.633875 0.628831 -1.201111 32 1 0 -1.530541 -2.010860 1.029089 33 1 0 -0.372755 1.027408 1.169510 34 1 0 -1.852048 0.410571 1.942026 35 1 0 -0.151250 -2.114457 -1.699845 36 1 0 -1.797563 -2.688144 -1.360257 37 1 0 -0.407131 -3.488992 -0.607529 38 1 0 -1.065084 1.231410 -1.326224 39 1 0 -2.813444 0.072274 -2.525209 40 1 0 -5.990429 -1.464578 0.947118 41 1 0 -5.210740 -0.308465 -3.120712 42 1 0 -3.527643 2.296573 2.297599 43 1 0 3.086166 -1.357600 3.203582 44 1 0 -2.668028 4.520426 -1.120082 45 1 0 5.101830 -0.905824 2.294930 46 1 0 3.106839 -0.138699 -1.433657 47 1 0 7.236263 -0.206930 1.309263 48 1 0 5.262435 0.563435 -2.439305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081767 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720328 3.128544 4.804536 7 N 5.937193 4.752368 6.550036 2.773704 1.351343 8 N 7.162654 4.994534 6.399299 4.786186 2.189932 9 N 9.353059 12.853051 15.797774 9.552656 11.083543 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678125 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836210 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143082 5.873797 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979493 7.637317 11.138141 5.197246 6.608146 25 C 7.079319 5.390451 6.623939 4.017910 2.090042 26 C 4.703976 8.722158 12.439993 6.560451 7.724626 27 C 4.975927 8.071058 11.084328 4.923597 6.700760 28 C 6.078851 9.998653 13.545580 7.484097 8.744324 29 C 6.293704 9.434049 12.306362 6.093271 7.850806 30 C 6.767360 10.324081 13.490235 7.287880 8.805456 31 C 8.192129 11.714627 14.750395 8.513100 10.042324 32 H 2.768076 2.334147 6.073399 3.304698 4.108407 33 H 3.279250 3.895067 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348559 3.355605 2.059644 35 H 4.382081 4.949543 6.938154 2.533826 5.195793 36 H 4.783437 3.898560 5.446904 3.106341 5.176052 37 H 3.817934 4.593897 7.066406 3.849430 5.940391 38 H 5.212330 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872049 3.465963 6.136062 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188157 6.699276 44 H 8.012786 6.391739 7.120604 4.611688 3.131301 45 H 4.435237 8.691426 12.674398 7.053093 7.960789 46 H 4.906617 7.457486 10.165175 4.003571 6.059362 47 H 6.777928 10.852822 14.536722 8.520229 9.643228 48 H 7.117244 9.915344 12.429111 6.252244 8.165043 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954742 2.254490 0.000000 9 N 7.612480 10.687229 12.670879 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580226 2.428534 3.609047 10.431964 1.547242 13 C 4.673631 3.425575 4.414789 11.831377 1.535104 14 C 3.026745 5.382883 7.028795 10.102135 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316391 4.697885 12.930304 2.577881 17 C 5.502530 3.707319 4.733085 12.227384 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442678 19 C 6.853700 5.239609 5.250774 14.227875 3.868017 20 C 6.837830 4.736625 5.279766 13.581418 3.844575 21 C 6.050860 2.198907 1.324127 12.266720 3.605853 22 C 2.315013 6.473066 7.942379 7.775022 4.817371 23 C 7.398136 5.389908 5.500542 14.501211 4.333159 24 C 2.454108 6.699942 8.594393 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718756 4.127126 26 C 3.744474 7.867211 9.648175 4.833093 6.837156 27 C 2.830261 6.520027 8.595243 4.834193 5.618923 28 C 4.879041 8.727435 10.574301 3.510996 7.937355 29 C 4.215601 7.530080 9.619221 3.511841 6.911023 30 C 5.072751 8.581201 10.565696 2.592061 7.974751 31 C 6.467488 9.712995 11.701935 1.163303 9.292478 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958998 2.733402 4.160834 9.456400 2.160460 34 H 4.064221 3.303346 3.920077 11.116365 2.194224 35 H 2.798591 5.290656 7.175679 9.320287 2.832341 36 H 4.064585 5.509796 6.985936 11.067866 2.767949 37 H 3.259608 6.386872 7.987788 10.143524 3.502252 38 H 3.787306 1.919167 4.053385 9.723025 1.934201 39 H 5.276739 3.551237 4.963418 11.527753 2.709451 40 H 7.584707 6.076563 5.807848 15.066012 4.730802 41 H 7.580110 5.311261 5.864854 13.992365 4.714054 42 H 6.404365 3.228132 2.152663 12.874603 4.015819 43 H 3.358992 7.333577 8.684878 7.746748 5.836996 44 H 7.093864 2.103204 2.150176 11.876347 4.960919 45 H 4.108618 8.268854 9.891064 5.633875 7.126027 46 H 2.449195 5.792175 7.950407 5.653489 4.842531 47 H 5.845616 9.669618 11.438284 3.493412 8.914260 48 H 4.844463 7.677828 9.828072 3.495099 7.240502 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573357 7.050612 5.333498 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172384 6.703768 8.343261 6.612487 4.731477 27 C 5.222219 5.834057 7.068992 5.375102 4.122396 28 C 7.364122 7.833511 9.448036 7.687372 5.979006 29 C 6.584770 7.100653 8.339047 6.647892 5.508026 30 C 7.546806 8.012312 9.451809 7.708002 6.309100 31 C 8.921244 9.334583 10.751230 9.014036 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871651 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359826 6.873506 8.608866 6.922724 4.862773 46 H 4.569121 5.243242 6.226859 4.610528 3.714437 47 H 8.303689 8.731656 10.430334 8.664106 6.875784 48 H 7.047566 7.537476 8.590394 6.974393 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309823 6.823133 4.539405 4.998125 22 C 6.662063 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806376 1.470258 9.272539 9.174834 25 C 4.909014 4.344962 7.247166 5.582477 5.079247 26 C 9.131673 9.162796 2.511226 10.497563 10.528368 27 C 8.125580 7.591360 2.482171 9.426576 8.962056 28 C 10.328408 10.158291 3.780536 11.686689 11.536700 29 C 9.446778 8.760191 3.762194 10.730761 10.120539 30 C 10.475696 9.983815 4.273635 11.798668 11.357602 31 C 11.821385 11.201804 5.702373 13.129902 12.565846 32 H 2.737748 3.855375 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626012 5.471877 5.749543 34 H 2.893114 4.123378 4.791467 4.169900 5.118117 35 H 4.555169 3.846199 4.095798 5.573918 4.995644 36 H 3.355002 3.006758 5.346973 4.136718 3.847508 37 H 4.532974 4.634491 4.297238 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802751 7.097814 4.399694 5.370543 43 H 7.580681 8.340836 2.220200 8.922205 9.592992 44 H 5.795697 4.895662 7.950364 6.365759 5.536676 45 H 9.252847 9.552683 2.745432 10.621689 10.892858 46 H 7.366176 6.634786 2.669534 8.621637 7.993184 47 H 11.257984 11.186918 4.656070 12.625301 12.564313 48 H 9.788223 8.844367 4.629661 11.017204 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812896 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632909 7.936437 0.000000 26 C 8.854112 3.027680 11.109456 1.403571 9.051340 27 C 7.977909 3.776791 9.771473 1.403093 7.746581 28 C 9.890362 4.411200 12.214856 2.425722 9.873864 29 C 9.111311 4.959019 11.006282 2.426447 8.688015 30 C 10.011942 5.219548 12.173844 2.803580 9.712890 31 C 11.236812 6.624658 13.444649 4.232337 10.787657 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199773 3.826414 6.132547 4.651831 3.870960 34 H 2.647395 4.612492 5.109529 6.054383 4.137541 35 H 6.407855 4.868181 5.731304 4.899210 6.525042 36 H 6.153343 5.780612 4.319323 6.397741 6.581119 37 H 7.009288 4.632293 5.934587 5.357816 7.592442 38 H 3.677857 5.671853 5.127317 5.626448 3.140401 39 H 4.690078 7.285654 3.373301 7.430876 4.281887 40 H 5.052410 8.513979 2.162603 9.986603 6.332231 41 H 5.781127 9.439606 2.145292 9.847987 5.544024 42 H 1.081150 6.945815 5.172679 8.202883 3.150063 43 H 7.615147 1.080629 9.825361 2.948839 8.472396 44 H 3.136140 8.483321 6.223777 8.498367 1.081456 45 H 9.005931 2.731112 11.351984 2.165336 9.430410 46 H 7.377176 4.041458 8.868300 2.147003 7.039526 47 H 10.741263 5.070965 13.204115 3.408790 10.785250 48 H 9.438705 5.900826 11.160657 3.409767 8.789030 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141688 8.077183 7.520988 8.393964 33 H 5.726895 4.968775 6.830276 6.206195 7.042085 34 H 7.077988 6.518601 8.298416 7.825367 8.634191 35 H 6.239159 4.685543 7.179512 5.872966 7.027567 36 H 7.693927 6.363906 8.753241 7.604929 8.719589 37 H 6.520982 5.546246 7.618173 6.798601 7.744318 38 H 6.947234 5.287111 7.803133 6.362835 7.553246 39 H 8.816961 7.036623 9.704625 8.113037 9.396324 40 H 11.152709 10.249106 12.390741 11.580719 12.592614 41 H 11.227072 9.504573 12.162630 10.585354 11.875644 42 H 9.175465 8.528830 10.292004 9.718072 10.544327 43 H 2.920387 4.323117 4.256625 5.323690 5.300931 44 H 9.611896 8.158357 10.322163 8.977880 10.035283 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359715 3.254421 0.000000 34 H 9.995483 2.607710 1.779207 0.000000 35 H 8.269373 3.059453 4.260702 4.746757 0.000000 36 H 9.998984 2.497797 4.715414 4.528805 1.776171 37 H 9.053540 2.474963 4.853547 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488483 39 H 10.545590 4.314895 4.529922 4.582021 3.542640 40 H 13.950588 4.493968 6.149611 4.651045 6.443971 41 H 13.021041 5.801970 6.602777 6.117935 5.556879 42 H 11.815321 4.914419 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667960 5.394805 5.924297 44 H 11.012733 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841915 5.913969 7.086174 6.709238 46 H 4.597525 5.574531 4.499317 6.023910 3.819637 47 H 2.675549 8.954860 7.709752 9.131216 8.201753 48 H 2.676028 8.049924 6.707770 8.356752 6.084891 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939759 6.139088 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358831 4.694185 43 H 6.815408 5.592006 6.667458 8.346795 9.353484 44 H 7.264907 8.338174 3.664635 4.667075 7.150660 45 H 8.008663 6.741341 7.464004 9.318904 11.187806 46 H 5.527949 4.924931 4.392458 6.023765 9.496649 47 H 9.741293 8.536247 8.827626 10.760007 13.291284 48 H 7.847336 7.205661 6.459307 8.091257 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812580 4.167134 9.292794 0.000000 45 H 11.663409 9.204518 2.256690 10.073589 0.000000 46 H 8.488645 7.991819 4.794803 7.426632 4.297770 47 H 13.212224 11.095315 4.704870 11.240311 2.452713 48 H 10.531473 10.134471 6.345762 8.960490 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797361105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3452 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 720. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000605 -0.000003031 -0.000002122 2 9 0.000000390 -0.000002211 -0.000000471 3 9 -0.000000317 0.000001472 0.000000235 4 8 -0.000000271 0.000001479 0.000000625 5 7 -0.000000009 -0.000000884 0.000003113 6 7 -0.000000017 -0.000000281 -0.000001452 7 7 -0.000000108 0.000000308 0.000003766 8 7 0.000000028 -0.000001061 0.000005407 9 7 -0.000000410 0.000002199 -0.000000556 10 6 -0.000000093 0.000000081 0.000000232 11 6 0.000000121 -0.000000375 -0.000001573 12 6 0.000000207 -0.000001284 0.000001346 13 6 -0.000000143 0.000000434 0.000000188 14 6 -0.000000134 0.000001071 -0.000002742 15 6 0.000000212 -0.000001068 -0.000001668 16 6 0.000000194 -0.000000656 -0.000000250 17 6 -0.000000291 0.000001984 0.000000646 18 6 0.000000320 -0.000001194 -0.000001568 19 6 0.000000065 -0.000000399 -0.000000114 20 6 -0.000000415 0.000002368 0.000000530 21 6 0.000000287 -0.000001806 0.000003867 22 6 0.000000506 -0.000002820 -0.000001934 23 6 -0.000000188 0.000001136 0.000000313 24 6 0.000000133 -0.000000494 -0.000001413 25 6 -0.000000206 0.000000411 0.000005132 26 6 0.000000318 -0.000001371 -0.000001663 27 6 -0.000000165 0.000001102 -0.000000948 28 6 0.000000135 -0.000000679 -0.000001483 29 6 -0.000000272 0.000001796 -0.000000684 30 6 -0.000000131 0.000000911 -0.000000968 31 6 -0.000000250 0.000001639 -0.000000773 32 1 0.000000309 -0.000001302 -0.000001982 33 1 0.000000209 -0.000001431 0.000001412 34 1 0.000000416 -0.000002376 0.000000960 35 1 -0.000000302 0.000001990 -0.000002383 36 1 -0.000000196 0.000001546 -0.000002723 37 1 -0.000000024 0.000000683 -0.000003983 38 1 -0.000000301 0.000001533 0.000001783 39 1 -0.000000545 0.000002913 0.000000780 40 1 0.000000250 -0.000001332 -0.000000378 41 1 -0.000000660 0.000003554 0.000000820 42 1 0.000000433 -0.000002843 0.000003549 43 1 0.000000730 -0.000003767 -0.000002171 44 1 -0.000000367 0.000001252 0.000006055 45 1 0.000000508 -0.000002618 -0.000002039 46 1 -0.000000307 0.000001769 -0.000000721 47 1 0.000000280 -0.000001379 -0.000001662 48 1 -0.000000533 0.000003031 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001649 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 0.000000021 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 22 110 Trust test= 0.00D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00192 0.00312 0.00348 0.00503 Eigenvalues --- 0.00569 0.00936 0.01268 0.01440 0.01492 Eigenvalues --- 0.01803 0.01885 0.01970 0.02055 0.02066 Eigenvalues --- 0.02124 0.02134 0.02156 0.02160 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02210 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02470 Eigenvalues --- 0.02505 0.02648 0.02887 0.03845 0.04835 Eigenvalues --- 0.04912 0.04961 0.05492 0.05590 0.05606 Eigenvalues --- 0.05688 0.05892 0.06279 0.06574 0.06848 Eigenvalues --- 0.07415 0.08018 0.08117 0.09365 0.12327 Eigenvalues --- 0.14485 0.14906 0.15771 0.15974 0.15997 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16018 Eigenvalues --- 0.16047 0.16081 0.16143 0.16916 0.17147 Eigenvalues --- 0.18154 0.18737 0.19957 0.21817 0.22002 Eigenvalues --- 0.22650 0.22717 0.23376 0.23742 0.24145 Eigenvalues --- 0.24176 0.24606 0.24852 0.24973 0.25029 Eigenvalues --- 0.25112 0.25630 0.25780 0.26549 0.26905 Eigenvalues --- 0.27375 0.28504 0.29128 0.29638 0.30131 Eigenvalues --- 0.32210 0.32833 0.33537 0.34440 0.34502 Eigenvalues --- 0.34524 0.34538 0.34810 0.35022 0.35368 Eigenvalues --- 0.35390 0.35404 0.35433 0.35490 0.35553 Eigenvalues --- 0.35576 0.35629 0.35747 0.35998 0.36083 Eigenvalues --- 0.36280 0.41269 0.42047 0.42209 0.42378 Eigenvalues --- 0.42983 0.44112 0.44969 0.45504 0.46251 Eigenvalues --- 0.46603 0.47042 0.47268 0.47545 0.47776 Eigenvalues --- 0.47903 0.48704 0.49318 0.49582 0.52216 Eigenvalues --- 0.53042 0.54361 0.55905 0.56562 0.60653 Eigenvalues --- 0.64173 0.66396 1.26180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.50445914D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.92810817D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 0.00000 -0.00000 -0.00000 2.11057 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09088 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00406 D4 3.13489 0.00000 0.00000 0.00001 0.00001 3.13491 D5 -2.80169 0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 0.00000 0.00000 -0.00000 -0.00000 1.10345 D12 -3.12112 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 -0.00000 0.00000 -0.00001 -0.00001 2.12439 D14 -2.07224 -0.00000 0.00000 -0.00001 -0.00001 -2.07225 D15 -0.01364 -0.00000 0.00000 -0.00001 -0.00001 -0.01365 D16 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 0.00000 0.00000 -3.11441 D19 0.03409 0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00417 D23 -3.13474 -0.00000 0.00000 -0.00001 -0.00001 -3.13475 D24 0.00574 -0.00000 0.00000 -0.00000 -0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00001 -0.00001 -0.92029 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00001 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D34 -0.82067 -0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00000 -0.00000 1.22748 D36 1.17589 -0.00000 0.00000 -0.00001 -0.00001 1.17588 D37 -2.93748 -0.00000 0.00000 -0.00000 -0.00000 -2.93749 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00001 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01008 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 -0.00002 -0.00002 1.93366 D64 -1.23942 -0.00000 0.00000 -0.00002 -0.00002 -1.23944 D65 -2.16756 -0.00000 0.00000 -0.00002 -0.00002 -2.16758 D66 0.94253 -0.00000 0.00000 -0.00002 -0.00002 0.94251 D67 -0.10430 -0.00000 0.00000 -0.00002 -0.00002 -0.10432 D68 3.00579 -0.00000 0.00000 -0.00002 -0.00002 3.00577 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 -0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 -0.00001 -0.00001 -3.13773 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13964 D88 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00095 D89 -3.06630 -0.00000 0.00000 -0.00009 -0.00009 -3.06639 D90 0.07584 -0.00000 0.00000 -0.00010 -0.00010 0.07575 D91 0.07833 -0.00000 0.00000 -0.00010 -0.00010 0.07823 D92 -3.06271 -0.00000 0.00000 -0.00010 -0.00010 -3.06282 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13771 -0.00000 0.00000 -0.00001 -0.00001 -3.13771 D102 0.00961 -0.00000 0.00000 -0.00001 -0.00001 0.00959 D103 0.00334 0.00000 0.00000 -0.00001 -0.00001 0.00334 D104 -3.13253 -0.00000 0.00000 -0.00001 -0.00001 -3.13254 D105 3.13842 0.00000 0.00000 0.00001 0.00001 3.13842 D106 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14078 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00001 0.00001 3.13422 D112 -0.00466 0.00000 0.00000 0.00001 0.00001 -0.00465 D113 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000455 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.036120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716869 2.570066 2 9 0 -3.569144 -1.124083 1.740356 3 9 0 -7.011469 -1.113597 -1.428671 4 8 0 -0.871652 0.275475 -1.264301 5 7 0 -2.122086 2.042581 0.714969 6 7 0 1.547893 -1.021096 0.236541 7 7 0 -1.813719 2.737701 -0.402102 8 7 0 -3.474280 3.765160 0.724659 9 7 0 8.648153 0.957528 -1.666402 10 6 0 -1.559279 -0.214775 -0.140714 11 6 0 -0.888220 -1.566549 0.262664 12 6 0 -1.431740 0.804087 1.016702 13 6 0 -3.037258 -0.461090 -0.474552 14 6 0 -0.806514 -2.523733 -0.929648 15 6 0 0.476519 -1.386711 0.873036 16 6 0 -3.968856 -0.899553 0.467958 17 6 0 -3.518351 -0.256768 -1.770156 18 6 0 2.650210 -0.972058 1.061011 19 6 0 -5.304774 -1.125927 0.179631 20 6 0 -4.850673 -0.470426 -2.111023 21 6 0 -3.113258 2.666919 1.370292 22 6 0 2.403006 -1.318230 2.367216 23 6 0 -5.723119 -0.901909 -1.123845 24 6 0 3.945446 -0.566071 0.496034 25 6 0 -2.654886 3.758628 -0.352541 26 6 0 5.122825 -0.581084 1.259948 27 6 0 4.015349 -0.150293 -0.842216 28 6 0 6.332330 -0.190309 0.709840 29 6 0 5.219966 0.242213 -1.403945 30 6 0 6.388342 0.225235 -0.629202 31 6 0 7.633895 0.628777 -1.201131 32 1 0 -1.530533 -2.010863 1.029073 33 1 0 -0.372770 1.027411 1.169539 34 1 0 -1.852061 0.410552 1.942041 35 1 0 -0.151246 -2.114417 -1.699865 36 1 0 -1.797554 -2.688119 -1.360280 37 1 0 -0.407115 -3.488967 -0.607567 38 1 0 -1.065088 1.231444 -1.326193 39 1 0 -2.813439 0.072319 -2.525202 40 1 0 -5.990427 -1.464610 0.947088 41 1 0 -5.210730 -0.308423 -3.120720 42 1 0 -3.527682 2.296528 2.297627 43 1 0 3.086165 -1.357592 3.203578 44 1 0 -2.668061 4.520443 -1.120013 45 1 0 5.101798 -0.905604 2.294992 46 1 0 3.106887 -0.138905 -1.433726 47 1 0 7.236237 -0.206749 1.309313 48 1 0 5.262489 0.563194 -2.439383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437954 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615387 4.273546 6.297133 0.000000 5 N 5.081745 3.629484 6.201831 2.933217 0.000000 6 N 2.562413 5.334429 8.720330 3.128549 4.804555 7 N 5.937171 4.752369 6.550034 2.773704 1.351343 8 N 7.162633 4.994530 6.399281 4.786183 2.189932 9 N 9.353062 12.853072 15.797779 9.552673 11.083606 10 C 3.864933 2.899108 5.673896 1.405569 2.478830 11 C 2.833849 3.093010 6.368670 2.392687 3.840941 12 C 3.678105 2.968166 6.386762 2.407511 1.449651 13 C 5.019018 2.372400 4.138896 2.419934 2.919052 14 C 3.914331 4.089018 6.382708 2.819893 5.028590 15 C 1.750357 4.145915 7.838520 3.024671 4.305551 16 C 5.230214 1.352472 3.591727 3.738193 3.482488 17 C 6.260100 3.616423 3.612843 2.746669 3.662296 18 C 2.538212 6.258194 9.978306 4.400787 5.655316 19 C 6.536401 2.334154 2.345122 4.868412 4.522779 20 C 7.405036 4.111290 2.355485 4.135930 4.663327 21 C 5.965095 3.836205 6.109218 4.205340 1.342262 22 C 1.712383 6.008096 10.152978 5.143072 5.873791 23 C 7.497421 3.590629 1.340737 4.994266 5.001869 24 C 3.979493 7.637328 11.138144 5.197250 6.608172 25 C 7.079297 5.390450 6.623930 4.017909 2.090041 26 C 4.703977 8.722154 12.439989 6.560433 7.724595 27 C 4.975929 8.071089 11.084340 4.923638 6.700867 28 C 6.078852 9.998654 13.545577 7.484086 8.744311 29 C 6.293706 9.434080 12.306373 6.093309 7.850914 30 C 6.767363 10.324098 13.490239 7.287894 8.805506 31 C 8.192131 11.714647 14.750400 8.513115 10.042382 32 H 2.768076 2.334147 6.073405 3.304698 4.108407 33 H 3.279226 3.895069 7.443583 2.595741 2.072995 34 H 3.419274 2.311743 6.348560 3.355604 2.059644 35 H 4.382092 4.949537 6.938144 2.533828 5.195793 36 H 4.783444 3.898549 5.446898 3.106347 5.176050 37 H 3.817952 4.593893 7.066406 3.849431 5.940391 38 H 5.212311 4.606792 6.392900 0.977305 2.437526 39 H 6.470051 4.494158 4.498025 2.324151 3.854686 40 H 6.937723 2.570572 2.609592 5.841233 5.226694 41 H 8.360617 5.195206 2.598845 4.755505 5.457055 42 H 5.872031 3.465956 6.136043 4.881238 2.131899 43 H 2.446989 6.818262 11.112132 6.188148 6.699271 44 H 8.012763 6.391739 7.120595 4.611688 3.131302 45 H 4.435239 8.691410 12.674390 7.053058 7.960702 46 H 4.906619 7.457531 10.165194 4.003647 6.059533 47 H 6.777929 10.852814 14.536714 8.520205 9.643181 48 H 7.117246 9.915386 12.429128 6.252303 8.165199 6 7 8 9 10 6 N 0.000000 7 N 5.082996 0.000000 8 N 6.954763 2.254490 0.000000 9 N 7.612480 10.687293 12.670965 0.000000 10 C 3.232180 2.974925 4.500665 10.387188 0.000000 11 C 2.496566 4.452531 5.943759 10.051600 1.562155 12 C 3.580245 2.428534 3.609046 10.432010 1.547241 13 C 4.673635 3.425574 4.414780 11.831391 1.535104 14 C 3.026739 5.382885 7.028789 10.102115 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522938 4.316391 4.697877 12.930320 2.577880 17 C 5.502532 3.707316 4.733070 12.227392 2.548493 18 C 1.377411 5.985789 7.750080 6.865669 4.442681 19 C 6.853704 5.239608 5.250761 14.227888 3.868017 20 C 6.837832 4.736621 5.279748 13.581423 3.844575 21 C 6.050881 2.198907 1.324127 12.266797 3.605849 22 C 2.315012 6.473056 7.942376 7.775025 4.817366 23 C 7.398139 5.389905 5.500525 14.501218 4.333159 24 C 2.454108 6.699965 8.594426 5.395641 5.552553 25 C 6.391880 1.323749 1.353444 11.718835 4.127125 26 C 3.744478 7.867172 9.648140 4.833093 6.837145 27 C 2.830257 6.520141 8.595371 4.834194 5.618962 28 C 4.879043 8.727415 10.574288 3.510996 7.937350 29 C 4.215598 7.530197 9.619357 3.511841 6.911060 30 C 5.072752 8.581251 10.565762 2.592061 7.974767 31 C 6.467488 9.713054 11.702013 1.163303 9.292497 32 H 3.329331 4.967627 6.101907 10.939953 2.143632 33 H 2.959022 2.733400 4.160835 9.456453 2.160460 34 H 4.064238 3.303346 3.920077 11.116409 2.194225 35 H 2.798587 5.290657 7.175674 9.320268 2.832340 36 H 4.064581 5.509799 6.985928 11.067848 2.767950 37 H 3.259595 6.386873 7.987784 10.143487 3.502252 38 H 3.787313 1.919167 4.053384 9.723056 1.934201 39 H 5.276741 3.551233 4.963404 11.527759 2.709451 40 H 7.584711 6.076563 5.807836 15.066025 4.730801 41 H 7.580111 5.311256 5.864834 13.992367 4.714054 42 H 6.404386 3.228132 2.152663 12.874681 4.015814 43 H 3.358992 7.333568 8.684877 7.746754 5.836991 44 H 7.093882 2.103204 2.150176 11.876431 4.960919 45 H 4.108626 8.268758 9.890961 5.633874 7.125998 46 H 2.449187 5.792364 7.950605 5.653489 4.842596 47 H 5.845620 9.669562 11.438229 3.493412 8.914244 48 H 4.844458 7.678002 9.828270 3.495099 7.240555 11 12 13 14 15 11 C 0.000000 12 C 2.546351 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905582 3.072105 0.000000 15 C 1.505791 2.908897 3.875487 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819904 4.490297 17 C 3.572881 3.639497 1.397064 3.633131 4.921608 18 C 3.675767 4.451850 5.913234 4.280113 2.220857 19 C 4.439256 4.407497 2.451854 4.839287 5.828564 20 C 4.747306 4.805846 2.442662 4.686890 6.174395 21 C 4.909164 2.534299 3.632308 6.128103 5.437432 22 C 3.914456 4.586217 6.197323 4.756424 2.438978 23 C 5.073500 5.090019 2.798169 5.180832 6.531314 24 C 4.941633 5.573379 7.050618 5.333491 3.584555 25 C 5.644210 3.478539 4.238763 6.574009 6.146727 26 C 6.172388 6.703745 8.343252 6.612510 4.731480 27 C 5.222214 5.834140 7.069019 5.375056 4.122394 28 C 7.364125 7.833503 9.448031 7.687385 5.979008 29 C 6.584766 7.100734 8.339074 6.647848 5.508024 30 C 7.546805 8.012350 9.451820 7.707987 6.309101 31 C 8.921243 9.334626 10.751243 9.014018 7.719611 32 H 1.094241 2.816710 2.633042 2.150308 2.107645 33 H 2.795844 1.093000 3.466723 4.147932 2.576274 34 H 2.767351 1.089858 2.829200 4.236720 3.129730 35 H 2.166750 4.187728 3.544566 1.090940 2.746536 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703022 4.012903 1.093130 2.718911 38 H 3.222501 2.409611 2.734853 3.784899 3.750719 39 H 3.763583 3.871648 2.130677 3.648702 4.949809 40 H 5.148917 5.092490 3.427728 5.613985 6.467839 41 H 5.631542 5.712854 3.427753 5.394952 7.032609 42 H 5.102079 2.874217 3.940806 6.407416 5.623996 43 H 4.948573 5.465048 7.199214 5.796240 3.498933 44 H 6.490848 4.461541 5.036725 7.288485 6.982485 45 H 6.359837 6.873441 8.608845 6.922774 4.862781 46 H 4.569112 5.243374 6.226905 4.610446 3.714432 47 H 8.303694 8.731623 10.430320 8.664134 6.875787 48 H 7.047559 7.537590 8.590432 6.974326 6.138384 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824830 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777032 4.309810 6.823149 4.539394 4.998110 22 C 6.662064 7.301166 1.373723 8.014510 8.566753 23 C 2.368814 2.386404 8.653967 1.387172 1.386311 24 C 7.921374 7.806379 1.470258 9.272546 9.174835 25 C 4.909011 4.344953 7.247176 5.582472 5.079236 26 C 9.131667 9.162786 2.511227 10.497559 10.528360 27 C 8.125606 7.591380 2.482171 9.426596 8.962070 28 C 10.328406 10.158283 3.780537 11.686688 11.536693 29 C 9.446804 8.760210 3.762195 10.730781 10.120553 30 C 10.475709 9.983821 4.273636 11.798678 11.357606 31 C 11.821399 11.201811 5.702374 13.129913 12.565850 32 H 2.737752 3.855380 4.307986 3.968571 4.822498 33 H 4.139715 4.492839 3.626026 5.471877 5.749541 34 H 2.893115 4.123378 4.791479 4.169901 5.118117 35 H 4.555162 3.846193 4.095800 5.573909 4.995636 36 H 3.354993 3.006760 5.346973 4.136709 3.847508 37 H 4.532971 4.634492 4.297234 5.494606 5.578278 38 H 4.023928 2.903512 4.935342 5.079335 4.224095 39 H 3.352392 1.084110 6.618392 3.867643 2.148590 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709078 4.802736 7.097832 4.399678 5.370525 43 H 7.580683 8.340833 2.220200 8.922207 9.592990 44 H 5.795694 4.895654 7.950373 6.365754 5.536666 45 H 9.252830 9.552665 2.745434 10.621677 10.892844 46 H 7.366216 6.634822 2.669534 8.621669 7.993210 47 H 11.257974 11.186904 4.656071 12.625293 12.564300 48 H 9.788258 8.844398 4.629661 11.017233 10.171148 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076281 8.854079 0.000000 24 C 7.812928 2.538934 9.809074 0.000000 25 C 2.090476 7.665105 5.632900 7.936466 0.000000 26 C 8.854082 3.027680 11.109451 1.403572 9.051299 27 C 7.978026 3.776795 9.771488 1.403093 7.746708 28 C 9.890352 4.411201 12.214852 2.425722 9.873845 29 C 9.111433 4.959023 11.006297 2.426447 8.688149 30 C 10.012003 5.219551 12.173850 2.803581 9.712950 31 C 11.236882 6.624661 13.444656 4.232338 10.787729 32 H 4.950060 4.212255 4.841757 5.688400 6.038217 33 H 3.199775 3.826408 6.132545 4.651858 3.870959 34 H 2.647395 4.612489 5.109530 6.054405 4.137541 35 H 6.407851 4.868188 5.731295 4.899207 6.525041 36 H 6.153335 5.780616 4.319317 6.397737 6.581117 37 H 7.009284 4.632300 5.934586 5.357802 7.592441 38 H 3.677855 5.671841 5.127318 5.626457 3.140401 39 H 4.690065 7.285649 3.373301 7.430877 4.281877 40 H 5.052399 8.513983 2.162603 9.986610 6.332226 41 H 5.781110 9.439604 2.145292 9.847987 5.544011 42 H 1.081150 6.945817 5.172661 8.202917 3.150063 43 H 7.615148 1.080629 9.825361 2.948842 8.472389 44 H 3.136140 8.483312 6.223769 8.498394 1.081456 45 H 9.005839 2.731109 11.351973 2.165337 9.430305 46 H 7.377355 4.041462 8.868326 2.147003 7.039727 47 H 10.741217 5.070964 13.204106 3.408790 10.785189 48 H 9.438878 5.900830 11.160679 3.409767 8.789229 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789064 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809166 6.141681 8.077186 7.520981 8.393962 33 H 5.726867 4.968876 6.830266 6.206292 7.042130 34 H 7.077969 6.518676 8.298410 7.825441 8.634228 35 H 6.239185 4.685494 7.179528 5.872920 7.027553 36 H 7.693948 6.363866 8.753255 7.604889 8.719576 37 H 6.521015 5.546169 7.618190 6.798527 7.744289 38 H 6.947204 5.287179 7.803115 6.362902 7.553269 39 H 8.816949 7.036643 9.704615 8.113056 9.396328 40 H 11.152707 10.249126 12.390741 11.580739 12.592625 41 H 11.227064 9.504584 12.162622 10.585364 11.875645 42 H 9.175440 8.528942 10.292000 9.718189 10.544388 43 H 2.920385 4.323124 4.256626 5.323698 5.300936 44 H 9.611852 8.158487 10.322140 8.978020 10.035345 45 H 1.084930 3.404841 2.130390 3.874737 3.388939 46 H 3.393436 1.084120 3.873112 2.147380 3.398206 47 H 2.146875 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359765 3.254421 0.000000 34 H 9.995525 2.607709 1.779207 0.000000 35 H 8.269357 3.059453 4.260708 4.746759 0.000000 36 H 9.998967 2.497795 4.715417 4.528803 1.776171 37 H 9.053506 2.474964 4.853551 4.877973 1.774253 38 H 8.720731 4.034411 2.598001 3.460425 3.488484 39 H 10.545596 4.314901 4.529920 4.582020 3.542636 40 H 13.950600 4.493971 6.149611 4.651047 6.443962 41 H 13.021042 5.801977 6.602774 6.117935 5.556872 42 H 11.815392 4.914413 3.582835 2.547754 6.843734 43 H 6.635433 5.144817 4.667954 5.394803 5.924303 44 H 11.012808 6.969254 4.765677 5.189723 7.119829 45 H 4.581344 6.841927 5.913890 7.086114 6.709291 46 H 4.597524 5.574519 4.499477 6.024025 3.819543 47 H 2.675550 8.954865 7.709714 9.131187 8.201784 48 H 2.676029 8.049913 6.707903 8.356854 6.084819 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987561 4.819921 0.000000 39 H 3.163714 4.706430 2.416180 0.000000 40 H 4.939747 6.139084 6.057680 4.950980 0.000000 41 H 4.517950 6.285421 4.772616 2.499322 4.300204 42 H 6.420306 7.186797 4.508974 5.358818 4.694170 43 H 6.815410 5.592011 6.667446 8.346790 9.353487 44 H 7.264907 8.338173 3.664635 4.667065 7.150656 45 H 8.008710 6.741420 7.463943 9.318883 11.187797 46 H 5.527878 4.924801 4.392584 6.023803 9.496678 47 H 9.741320 8.536288 8.827587 10.759990 13.291278 48 H 7.847274 7.205552 6.459410 8.091288 11.925112 41 42 43 44 45 41 H 0.000000 42 H 6.243149 0.000000 43 H 10.485036 7.610277 0.000000 44 H 5.812568 4.167134 9.292786 0.000000 45 H 11.663396 9.204433 2.256679 10.073478 0.000000 46 H 8.488666 7.991986 4.794812 7.426841 4.297771 47 H 13.212211 11.095275 4.704867 11.240245 2.452711 48 H 10.531489 10.134635 6.345772 8.960703 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739712 0.0624626 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9791431043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1277 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2406 720. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000610 -0.000003270 -0.000002202 2 9 0.000000417 -0.000002196 -0.000000557 3 9 -0.000000177 0.000001480 0.000000297 4 8 -0.000000221 0.000001338 0.000000578 5 7 0.000000169 -0.000001203 0.000002819 6 7 0.000000228 -0.000000217 -0.000001576 7 7 -0.000000120 0.000000539 0.000003892 8 7 0.000000076 -0.000000841 0.000005237 9 7 -0.000000254 0.000002285 -0.000000640 10 6 0.000000064 0.000000187 0.000000048 11 6 0.000000056 -0.000000339 -0.000001501 12 6 0.000000171 -0.000001222 0.000001477 13 6 -0.000000078 0.000000448 0.000000185 14 6 -0.000000079 0.000001003 -0.000002741 15 6 0.000000144 -0.000000985 -0.000001461 16 6 -0.000000005 -0.000000747 -0.000000010 17 6 -0.000000396 0.000001963 0.000000489 18 6 0.000000145 -0.000001401 -0.000001657 19 6 0.000000291 -0.000000392 0.000000058 20 6 -0.000000431 0.000002354 0.000000588 21 6 0.000000232 -0.000001641 0.000004033 22 6 0.000000569 -0.000002594 -0.000001930 23 6 -0.000000367 0.000001181 0.000000020 24 6 0.000000148 -0.000000500 -0.000001397 25 6 -0.000000353 0.000000267 0.000005178 26 6 0.000000325 -0.000001425 -0.000001585 27 6 -0.000000169 0.000001148 -0.000001024 28 6 0.000000261 -0.000000707 -0.000001433 29 6 -0.000000326 0.000001839 -0.000000714 30 6 -0.000000117 0.000000936 -0.000001026 31 6 -0.000000497 0.000001518 -0.000000607 32 1 0.000000229 -0.000001233 -0.000002002 33 1 0.000000221 -0.000001463 0.000001420 34 1 0.000000390 -0.000002407 0.000000982 35 1 -0.000000272 0.000002026 -0.000002413 36 1 -0.000000190 0.000001565 -0.000002710 37 1 -0.000000042 0.000000714 -0.000003955 38 1 -0.000000380 0.000001500 0.000001836 39 1 -0.000000523 0.000002902 0.000000798 40 1 0.000000189 -0.000001331 -0.000000403 41 1 -0.000000651 0.000003546 0.000000837 42 1 0.000000414 -0.000002907 0.000003623 43 1 0.000000702 -0.000003741 -0.000002151 44 1 -0.000000339 0.000001192 0.000006081 45 1 0.000000495 -0.000002622 -0.000002098 46 1 -0.000000287 0.000001792 -0.000000688 47 1 0.000000271 -0.000001393 -0.000001679 48 1 -0.000000541 0.000003055 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001651 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 0.000000046 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 22 111 DE= 6.82D-12 DEPred=-1.04D-11 R=-6.58D-01 Trust test=-6.58D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00041 0.00242 0.00305 0.00349 0.00503 Eigenvalues --- 0.00569 0.00937 0.01271 0.01446 0.01490 Eigenvalues --- 0.01803 0.01880 0.01968 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02180 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02470 Eigenvalues --- 0.02505 0.02646 0.02886 0.03848 0.04821 Eigenvalues --- 0.04873 0.04940 0.05490 0.05593 0.05608 Eigenvalues --- 0.05687 0.05885 0.06277 0.06557 0.06847 Eigenvalues --- 0.07414 0.08009 0.08121 0.09358 0.12315 Eigenvalues --- 0.14240 0.14874 0.15751 0.15974 0.15997 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16018 Eigenvalues --- 0.16046 0.16080 0.16143 0.16920 0.17161 Eigenvalues --- 0.18120 0.18715 0.19857 0.21634 0.21996 Eigenvalues --- 0.22602 0.22716 0.23370 0.23743 0.24121 Eigenvalues --- 0.24161 0.24587 0.24846 0.24966 0.25025 Eigenvalues --- 0.25111 0.25629 0.25773 0.26540 0.26908 Eigenvalues --- 0.27370 0.28460 0.29063 0.29576 0.30025 Eigenvalues --- 0.32181 0.32783 0.33504 0.34440 0.34495 Eigenvalues --- 0.34522 0.34534 0.34809 0.34979 0.35360 Eigenvalues --- 0.35390 0.35405 0.35431 0.35487 0.35544 Eigenvalues --- 0.35574 0.35628 0.35727 0.35995 0.36048 Eigenvalues --- 0.36279 0.41256 0.42030 0.42116 0.42376 Eigenvalues --- 0.42983 0.43995 0.44912 0.45493 0.46219 Eigenvalues --- 0.46581 0.46948 0.47263 0.47544 0.47720 Eigenvalues --- 0.47902 0.48683 0.49176 0.49559 0.52168 Eigenvalues --- 0.53029 0.54319 0.55871 0.56537 0.60619 Eigenvalues --- 0.64157 0.66377 1.26179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.21562440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22696 0.77304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94725 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 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0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00231 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.053401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716880 2.570072 2 9 0 -3.569143 -1.124060 1.740367 3 9 0 -7.011473 -1.113601 -1.428653 4 8 0 -0.871651 0.275451 -1.264313 5 7 0 -2.122072 2.042584 0.714943 6 7 0 1.547888 -1.021099 0.236547 7 7 0 -1.813706 2.737691 -0.402137 8 7 0 -3.474253 3.765174 0.724622 9 7 0 8.648137 0.957576 -1.666386 10 6 0 -1.559277 -0.214783 -0.140718 11 6 0 -0.888223 -1.566556 0.262673 12 6 0 -1.431732 0.804090 1.016687 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806520 -2.523752 -0.929629 15 6 0 0.476516 -1.386716 0.873044 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518354 -0.256790 -1.770156 18 6 0 2.650207 -0.972064 1.061015 19 6 0 -5.304775 -1.125917 0.179646 20 6 0 -4.850677 -0.470447 -2.111018 21 6 0 -3.113235 2.666937 1.370265 22 6 0 2.403006 -1.318238 2.367220 23 6 0 -5.723122 -0.901914 -1.123833 24 6 0 3.945441 -0.566071 0.496038 25 6 0 -2.654866 3.758625 -0.352583 26 6 0 5.122836 -0.581170 1.259926 27 6 0 4.015325 -0.150199 -0.842183 28 6 0 6.332338 -0.190382 0.709821 29 6 0 5.219939 0.242320 -1.403910 30 6 0 6.388332 0.225259 -0.629192 31 6 0 7.633881 0.628813 -1.201118 32 1 0 -1.530539 -2.010859 1.029086 33 1 0 -0.372760 1.027410 1.169519 34 1 0 -1.852053 0.410567 1.942030 35 1 0 -0.151248 -2.114446 -1.699848 36 1 0 -1.797560 -2.688137 -1.360261 37 1 0 -0.407126 -3.488985 -0.607537 38 1 0 -1.065086 1.231420 -1.326215 39 1 0 -2.813441 0.072286 -2.525207 40 1 0 -5.990429 -1.464588 0.947108 41 1 0 -5.210735 -0.308455 -3.120716 42 1 0 -3.527656 2.296560 2.297606 43 1 0 3.086166 -1.357594 3.203582 44 1 0 -2.668039 4.520431 -1.120063 45 1 0 5.101823 -0.905772 2.294944 46 1 0 3.106851 -0.138747 -1.433673 47 1 0 7.236259 -0.206890 1.309273 48 1 0 5.262449 0.563375 -2.439325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081760 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334424 8.720328 3.128545 4.804542 7 N 5.937186 4.752368 6.550036 2.773705 1.351343 8 N 7.162648 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853058 15.797775 9.552661 11.083563 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678119 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089022 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258189 9.978304 4.400788 5.655309 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965109 3.836208 6.109229 4.205342 1.342262 22 C 1.712383 6.008095 10.152977 5.143079 5.873796 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637321 11.138141 5.197246 6.608155 25 C 7.079312 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722159 12.439992 6.560447 7.724622 27 C 4.975928 8.071067 11.084330 4.923607 6.700789 28 C 6.078851 9.998655 13.545579 7.484095 8.744325 29 C 6.293704 9.434057 12.306364 6.093280 7.850836 30 C 6.767361 10.324087 13.490236 7.287884 8.805472 31 C 8.192129 11.714634 14.750396 8.513104 10.042343 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279242 3.895068 7.443584 2.595742 2.072995 34 H 3.419287 2.311741 6.348560 3.355605 2.059644 35 H 4.382084 4.949541 6.938150 2.533827 5.195793 36 H 4.783439 3.898556 5.446901 3.106343 5.176051 37 H 3.817939 4.593895 7.066405 3.849430 5.940391 38 H 5.212324 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872044 3.465960 6.136057 4.881241 2.131899 43 H 2.446990 6.818261 11.112132 6.188154 6.699275 44 H 8.012779 6.391739 7.120602 4.611689 3.131302 45 H 4.435238 8.691424 12.674397 7.053085 7.960771 46 H 4.906617 7.457498 10.165178 4.003589 6.059406 47 H 6.777928 10.852822 14.536720 8.520223 9.643221 48 H 7.117245 9.915355 12.429114 6.252259 8.165085 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687249 12.670907 0.000000 10 C 3.232174 2.974924 4.500667 10.387175 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431979 1.547241 13 C 4.673632 3.425575 4.414786 11.831381 1.535104 14 C 3.026742 5.382884 7.028793 10.102128 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930309 2.577881 17 C 5.502530 3.707319 4.733081 12.227385 2.548493 18 C 1.377410 5.985784 7.750071 6.865668 4.442679 19 C 6.853701 5.239609 5.250770 14.227879 3.868017 20 C 6.837830 4.736625 5.279761 13.581419 3.844575 21 C 6.050867 2.198907 1.324127 12.266745 3.605852 22 C 2.315013 6.473063 7.942379 7.775022 4.817370 23 C 7.398137 5.389908 5.500537 14.501212 4.333159 24 C 2.454108 6.699950 8.594405 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718781 4.127126 26 C 3.744475 7.867204 9.648171 4.833093 6.837154 27 C 2.830260 6.520057 8.595278 4.834193 5.618933 28 C 4.879041 8.727433 10.574303 3.510996 7.937355 29 C 4.215601 7.530112 9.619259 3.511841 6.911033 30 C 5.072752 8.581217 10.565718 2.592061 7.974756 31 C 6.467488 9.713013 11.701960 1.163303 9.292484 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959006 2.733402 4.160834 9.456417 2.160460 34 H 4.064227 3.303346 3.920077 11.116379 2.194224 35 H 2.798589 5.290657 7.175678 9.320280 2.832340 36 H 4.064583 5.509798 6.985934 11.067860 2.767950 37 H 3.259604 6.386873 7.987787 10.143513 3.502252 38 H 3.787308 1.919168 4.053385 9.723035 1.934201 39 H 5.276739 3.551237 4.963415 11.527753 2.709451 40 H 7.584708 6.076563 5.807844 15.066016 4.730801 41 H 7.580110 5.311260 5.864849 13.992364 4.714054 42 H 6.404372 3.228132 2.152663 12.874628 4.015817 43 H 3.358992 7.333574 8.684878 7.746749 5.836995 44 H 7.093870 2.103204 2.150176 11.876373 4.960919 45 H 4.108620 8.268834 9.891043 5.633875 7.126021 46 H 2.449193 5.792222 7.950458 5.653489 4.842548 47 H 5.845617 9.669609 11.438277 3.493412 8.914258 48 H 4.844462 7.677874 9.828125 3.495099 7.240516 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220857 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941633 5.573365 7.050614 5.333495 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703765 8.343259 6.612491 4.731477 27 C 5.222218 5.834080 7.068999 5.375090 4.122396 28 C 7.364123 7.833513 9.448035 7.687373 5.979006 29 C 6.584769 7.100676 8.339054 6.647880 5.508025 30 C 7.546806 8.012325 9.451812 7.707997 6.309100 31 C 8.921244 9.334597 10.751234 9.014030 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187727 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631541 5.712856 3.427753 5.394952 7.032609 42 H 5.102081 2.874217 3.940813 6.407420 5.623993 43 H 4.948574 5.465052 7.199215 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359828 6.873493 8.608861 6.922734 4.862775 46 H 4.569119 5.243276 6.226870 4.610508 3.714436 47 H 8.303690 8.731652 10.430331 8.664111 6.875785 48 H 7.047564 7.537507 8.590403 6.974376 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309820 6.823139 4.539402 4.998121 22 C 6.662064 7.301168 1.373723 8.014509 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921369 7.806377 1.470258 9.272541 9.174833 25 C 4.909013 4.344960 7.247170 5.582476 5.079244 26 C 9.131672 9.162793 2.511226 10.497563 10.528366 27 C 8.125587 7.591364 2.482171 9.426581 8.962058 28 C 10.328409 10.158289 3.780536 11.686690 11.536698 29 C 9.446785 8.760195 3.762195 10.730766 10.120541 30 C 10.475700 9.983816 4.273635 11.798671 11.357602 31 C 11.821389 11.201805 5.702373 13.129905 12.565846 32 H 2.737750 3.855377 4.307987 3.968568 4.822494 33 H 4.139715 4.492841 3.626017 5.471877 5.749542 34 H 2.893114 4.123379 4.791472 4.169901 5.118118 35 H 4.555167 3.846197 4.095797 5.573915 4.995641 36 H 3.354998 3.006758 5.346973 4.136714 3.847507 37 H 4.532972 4.634491 4.297236 5.494608 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148590 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084147 42 H 3.709086 4.802747 7.097820 4.399689 5.370538 43 H 7.580683 8.340835 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950367 6.365758 5.536674 45 H 9.252844 9.552679 2.745432 10.621687 10.892854 46 H 7.366185 6.634794 2.669534 8.621645 7.993189 47 H 11.257983 11.186915 4.656071 12.625300 12.564309 48 H 9.788232 8.844374 4.629661 11.017211 10.171130 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076292 8.854080 0.000000 24 C 7.812907 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936447 0.000000 26 C 8.854109 3.027680 11.109455 1.403571 9.051334 27 C 7.977941 3.776792 9.771476 1.403093 7.746615 28 C 9.890365 4.411200 12.214855 2.425722 9.873864 29 C 9.111345 4.959020 11.006285 2.426447 8.688052 30 C 10.011962 5.219549 12.173845 2.803580 9.712909 31 C 11.236835 6.624659 13.444650 4.232337 10.787680 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651840 3.870960 34 H 2.647395 4.612492 5.109530 6.054391 4.137541 35 H 6.407854 4.868183 5.731300 4.899208 6.525043 36 H 6.153340 5.780613 4.319320 6.397739 6.581119 37 H 7.009287 4.632295 5.934586 5.357811 7.592442 38 H 3.677857 5.671850 5.127317 5.626451 3.140402 39 H 4.690074 7.285652 3.373301 7.430875 4.281885 40 H 5.052407 8.513981 2.162603 9.986606 6.332229 41 H 5.781123 9.439605 2.145292 9.847986 5.544021 42 H 1.081150 6.945816 5.172674 8.202895 3.150063 43 H 7.615148 1.080629 9.825361 2.948840 8.472393 44 H 3.136140 8.483318 6.223775 8.498376 1.081456 45 H 9.005913 2.731111 11.351982 2.165336 9.430388 46 H 7.377222 4.041459 8.868306 2.147003 7.039577 47 H 10.741258 5.070965 13.204113 3.408790 10.785240 48 H 9.438751 5.900827 11.160661 3.409767 8.789083 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141686 8.077184 7.520986 8.393963 33 H 5.726891 4.968802 6.830277 6.206222 7.042100 34 H 7.077986 6.518622 8.298418 7.825388 8.634203 35 H 6.239164 4.685530 7.179514 5.872954 7.027562 36 H 7.693931 6.363895 8.753243 7.604918 8.719585 37 H 6.520988 5.546226 7.618175 6.798581 7.744309 38 H 6.947228 5.287128 7.803130 6.362853 7.553253 39 H 8.816957 7.036627 9.704622 8.113041 9.396324 40 H 11.152710 10.249111 12.390742 11.580724 12.592617 41 H 11.227069 9.504575 12.162627 10.585355 11.875643 42 H 9.175463 8.528861 10.292008 9.718104 10.544347 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611889 8.158391 10.322162 8.977918 10.035303 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359731 3.254421 0.000000 34 H 9.995497 2.607709 1.779207 0.000000 35 H 8.269368 3.059453 4.260704 4.746758 0.000000 36 H 9.998978 2.497796 4.715415 4.528804 1.776171 37 H 9.053529 2.474964 4.853548 4.877972 1.774253 38 H 8.720711 4.034410 2.598004 3.460426 3.488484 39 H 10.545590 4.314897 4.529922 4.582021 3.542638 40 H 13.950592 4.493969 6.149612 4.651046 6.443968 41 H 13.021040 5.801972 6.602776 6.117936 5.556876 42 H 11.815344 4.914416 3.582833 2.547754 6.843738 43 H 6.635428 5.144818 4.667958 5.394805 5.924298 44 H 11.012757 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841918 5.913953 7.086162 6.709249 46 H 4.597525 5.574529 4.499359 6.023940 3.819613 47 H 2.675550 8.954861 7.709747 9.131213 8.201758 48 H 2.676028 8.049921 6.707806 8.356779 6.084872 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358827 4.694181 43 H 6.815409 5.592007 6.667455 8.346793 9.353486 44 H 7.264908 8.338174 3.664635 4.667073 7.150659 45 H 8.008673 6.741358 7.463990 9.318899 11.187806 46 H 5.527931 4.924898 4.392489 6.023773 9.496656 47 H 9.741298 8.536254 8.827619 10.760002 13.291284 48 H 7.847320 7.205633 6.459333 8.091264 11.925092 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812578 4.167134 9.292791 0.000000 45 H 11.663405 9.204502 2.256688 10.073565 0.000000 46 H 8.488648 7.991862 4.794805 7.426685 4.297771 47 H 13.212221 11.095311 4.704869 11.240300 2.452713 48 H 10.531475 10.134515 6.345764 8.960546 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795306864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2319 1696. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000003085 -0.000002055 2 9 0.000000425 -0.000002217 -0.000000422 3 9 -0.000000207 0.000001487 0.000000273 4 8 -0.000000267 0.000001445 0.000000609 5 7 0.000000098 -0.000000918 0.000002961 6 7 0.000000148 -0.000000250 -0.000001433 7 7 -0.000000158 0.000000470 0.000003680 8 7 0.000000029 -0.000001017 0.000005382 9 7 -0.000000361 0.000002214 -0.000000583 10 6 0.000000019 0.000000111 0.000000167 11 6 0.000000089 -0.000000369 -0.000001620 12 6 0.000000201 -0.000001311 0.000001378 13 6 -0.000000010 0.000000476 0.000000199 14 6 -0.000000111 0.000001064 -0.000002745 15 6 0.000000281 -0.000001049 -0.000001648 16 6 0.000000045 -0.000000721 -0.000000108 17 6 -0.000000429 0.000001994 0.000000453 18 6 0.000000199 -0.000001212 -0.000001661 19 6 0.000000034 -0.000000393 -0.000000163 20 6 -0.000000449 0.000002342 0.000000610 21 6 0.000000136 -0.000001705 0.000004001 22 6 0.000000551 -0.000002781 -0.000001994 23 6 -0.000000212 0.000001156 0.000000215 24 6 0.000000127 -0.000000506 -0.000001383 25 6 -0.000000107 0.000000240 0.000005144 26 6 0.000000255 -0.000001377 -0.000001667 27 6 -0.000000184 0.000001079 -0.000000908 28 6 0.000000158 -0.000000673 -0.000001464 29 6 -0.000000275 0.000001790 -0.000000703 30 6 -0.000000101 0.000000927 -0.000001000 31 6 -0.000000333 0.000001615 -0.000000719 32 1 0.000000252 -0.000001304 -0.000001951 33 1 0.000000229 -0.000001436 0.000001409 34 1 0.000000389 -0.000002415 0.000001009 35 1 -0.000000299 0.000002003 -0.000002378 36 1 -0.000000216 0.000001548 -0.000002725 37 1 -0.000000026 0.000000691 -0.000003968 38 1 -0.000000322 0.000001537 0.000001820 39 1 -0.000000525 0.000002910 0.000000788 40 1 0.000000253 -0.000001329 -0.000000380 41 1 -0.000000637 0.000003551 0.000000850 42 1 0.000000419 -0.000002879 0.000003598 43 1 0.000000709 -0.000003763 -0.000002168 44 1 -0.000000368 0.000001239 0.000006066 45 1 0.000000513 -0.000002609 -0.000002056 46 1 -0.000000291 0.000001771 -0.000000712 47 1 0.000000284 -0.000001374 -0.000001661 48 1 -0.000000532 0.000003034 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 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 0.000000094 RMS 0.000000021 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 22 112 DE= -2.68D-11 DEPred=-4.05D-11 R= 6.62D-01 Trust test= 6.62D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00184 0.00317 0.00347 0.00504 Eigenvalues --- 0.00570 0.00937 0.01268 0.01442 0.01493 Eigenvalues --- 0.01803 0.01884 0.01973 0.02055 0.02066 Eigenvalues --- 0.02124 0.02134 0.02157 0.02160 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02211 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02469 Eigenvalues --- 0.02505 0.02645 0.02887 0.03846 0.04841 Eigenvalues --- 0.04920 0.04985 0.05492 0.05593 0.05626 Eigenvalues --- 0.05689 0.05892 0.06276 0.06555 0.06847 Eigenvalues --- 0.07395 0.08022 0.08123 0.09369 0.12342 Eigenvalues --- 0.14520 0.14889 0.15772 0.15972 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16019 Eigenvalues --- 0.16048 0.16081 0.16143 0.16909 0.17163 Eigenvalues --- 0.18168 0.18728 0.19922 0.21832 0.22004 Eigenvalues --- 0.22643 0.22719 0.23377 0.23755 0.24133 Eigenvalues --- 0.24203 0.24595 0.24870 0.24970 0.25030 Eigenvalues --- 0.25115 0.25631 0.25777 0.26523 0.26918 Eigenvalues --- 0.27365 0.28480 0.29109 0.29640 0.30181 Eigenvalues --- 0.32234 0.32837 0.33564 0.34440 0.34502 Eigenvalues --- 0.34522 0.34537 0.34809 0.35000 0.35357 Eigenvalues --- 0.35391 0.35405 0.35432 0.35492 0.35552 Eigenvalues --- 0.35574 0.35630 0.35740 0.35996 0.36068 Eigenvalues --- 0.36282 0.41293 0.42054 0.42228 0.42378 Eigenvalues --- 0.42976 0.44079 0.44896 0.45510 0.46236 Eigenvalues --- 0.46603 0.47133 0.47282 0.47541 0.47776 Eigenvalues --- 0.47928 0.48682 0.49447 0.49561 0.52216 Eigenvalues --- 0.53017 0.54409 0.55872 0.56555 0.60634 Eigenvalues --- 0.64202 0.66368 1.26180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.40296132D-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: 0.72308 0.27692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.453847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716888 2.570068 2 9 0 -3.569142 -1.124063 1.740366 3 9 0 -7.011475 -1.113596 -1.428651 4 8 0 -0.871652 0.275453 -1.264314 5 7 0 -2.122070 2.042583 0.714946 6 7 0 1.547888 -1.021100 0.236545 7 7 0 -1.813705 2.737691 -0.402132 8 7 0 -3.474251 3.765173 0.724630 9 7 0 8.648137 0.957576 -1.666384 10 6 0 -1.559277 -0.214783 -0.140719 11 6 0 -0.888223 -1.566557 0.262669 12 6 0 -1.431730 0.804087 1.016687 13 6 0 -3.037259 -0.461095 -0.474551 14 6 0 -0.806521 -2.523750 -0.929635 15 6 0 0.476515 -1.386719 0.873040 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518355 -0.256786 -1.770156 18 6 0 2.650206 -0.972066 1.061013 19 6 0 -5.304775 -1.125916 0.179646 20 6 0 -4.850679 -0.470442 -2.111016 21 6 0 -3.113232 2.666935 1.370271 22 6 0 2.403005 -1.318244 2.367217 23 6 0 -5.723123 -0.901910 -1.123832 24 6 0 3.945440 -0.566071 0.496037 25 6 0 -2.654864 3.758625 -0.352576 26 6 0 5.122831 -0.581146 1.259933 27 6 0 4.015329 -0.150222 -0.842190 28 6 0 6.332333 -0.190358 0.709829 29 6 0 5.219944 0.242296 -1.403917 30 6 0 6.388332 0.225259 -0.629191 31 6 0 7.633881 0.628814 -1.201117 32 1 0 -1.530539 -2.010862 1.029081 33 1 0 -0.372759 1.027407 1.169519 34 1 0 -1.852051 0.410563 1.942030 35 1 0 -0.151248 -2.114443 -1.699854 36 1 0 -1.797560 -2.688134 -1.360268 37 1 0 -0.407127 -3.488984 -0.607545 38 1 0 -1.065086 1.231422 -1.326214 39 1 0 -2.813443 0.072290 -2.525207 40 1 0 -5.990428 -1.464588 0.947108 41 1 0 -5.210738 -0.308448 -3.120714 42 1 0 -3.527652 2.296557 2.297612 43 1 0 3.086165 -1.357604 3.203579 44 1 0 -2.668038 4.520433 -1.120054 45 1 0 5.101814 -0.905727 2.294958 46 1 0 3.106859 -0.138789 -1.433687 47 1 0 7.236250 -0.206846 1.309287 48 1 0 5.262457 0.563333 -2.439337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081761 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128546 4.804541 7 N 5.937187 4.752368 6.550036 2.773705 1.351343 8 N 7.162648 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853057 15.797776 9.552662 11.083562 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840941 12 C 3.678119 2.968165 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089023 6.382712 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655307 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965109 3.836208 6.109229 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143079 5.873794 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637319 11.138142 5.197247 6.608153 25 C 7.079313 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722153 12.439991 6.560443 7.724607 27 C 4.975928 8.071069 11.084333 4.923614 6.700801 28 C 6.078851 9.998651 13.545578 7.484091 8.744312 29 C 6.293705 9.434059 12.306367 6.093286 7.850846 30 C 6.767361 10.324086 13.490237 7.287885 8.805471 31 C 8.192130 11.714632 14.750397 8.513105 10.042342 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279243 3.895068 7.443584 2.595742 2.072995 34 H 3.419286 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949542 6.938152 2.533827 5.195793 36 H 4.783439 3.898558 5.446903 3.106342 5.176051 37 H 3.817939 4.593896 7.066406 3.849430 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755505 5.457060 42 H 5.872043 3.465960 6.136057 4.881241 2.131899 43 H 2.446990 6.818258 11.112130 6.188155 6.699275 44 H 8.012780 6.391739 7.120601 4.611688 3.131301 45 H 4.435238 8.691416 12.674394 7.053078 7.960746 46 H 4.906617 7.457504 10.165184 4.003603 6.059431 47 H 6.777928 10.852815 14.536718 8.520218 9.643201 48 H 7.117245 9.915360 12.429119 6.252268 8.165104 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612479 10.687249 12.670905 0.000000 10 C 3.232174 2.974924 4.500668 10.387174 0.000000 11 C 2.496566 4.452530 5.943761 10.051600 1.562155 12 C 3.580231 2.428534 3.609047 10.431978 1.547241 13 C 4.673632 3.425574 4.414787 11.831382 1.535104 14 C 3.026743 5.382884 7.028793 10.102128 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522934 4.316391 4.697883 12.930309 2.577881 17 C 5.502531 3.707319 4.733082 12.227387 2.548493 18 C 1.377410 5.985783 7.750069 6.865668 4.442678 19 C 6.853701 5.239609 5.250770 14.227879 3.868017 20 C 6.837831 4.736624 5.279762 13.581421 3.844575 21 C 6.050866 2.198907 1.324127 12.266743 3.605852 22 C 2.315013 6.473063 7.942377 7.775023 4.817369 23 C 7.398137 5.389907 5.500537 14.501213 4.333159 24 C 2.454108 6.699948 8.594402 5.395640 5.552547 25 C 6.391867 1.323749 1.353444 11.718780 4.127126 26 C 3.744476 7.867189 9.648153 4.833092 6.837150 27 C 2.830259 6.520071 8.595292 4.834193 5.618938 28 C 4.879042 8.727420 10.574286 3.510996 7.937351 29 C 4.215600 7.530125 9.619272 3.511841 6.911037 30 C 5.072751 8.581216 10.565716 2.592061 7.974756 31 C 6.467488 9.713013 11.701959 1.163303 9.292484 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959004 2.733402 4.160834 9.456415 2.160460 34 H 4.064225 3.303346 3.920077 11.116377 2.194224 35 H 2.798589 5.290657 7.175678 9.320280 2.832341 36 H 4.064584 5.509797 6.985934 11.067860 2.767949 37 H 3.259605 6.386872 7.987787 10.143513 3.502252 38 H 3.787308 1.919167 4.053385 9.723035 1.934201 39 H 5.276740 3.551237 4.963416 11.527755 2.709451 40 H 7.584708 6.076563 5.807844 15.066016 4.730801 41 H 7.580111 5.311260 5.864849 13.992367 4.714054 42 H 6.404370 3.228132 2.152663 12.874626 4.015817 43 H 3.358992 7.333575 8.684877 7.746750 5.836995 44 H 7.093869 2.103204 2.150176 11.876374 4.960919 45 H 4.108621 8.268809 9.891013 5.633874 7.126013 46 H 2.449191 5.792253 7.950488 5.653488 4.842558 47 H 5.845618 9.669588 11.438251 3.493412 8.914251 48 H 4.844461 7.677897 9.828150 3.495099 7.240523 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437429 22 C 3.914456 4.586220 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573363 7.050614 5.333496 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172386 6.703753 8.343256 6.612498 4.731478 27 C 5.222217 5.834088 7.069003 5.375083 4.122395 28 C 7.364123 7.833503 9.448032 7.687379 5.979007 29 C 6.584768 7.100683 8.339058 6.647875 5.508025 30 C 7.546805 8.012323 9.451812 7.707997 6.309100 31 C 8.921243 9.334596 10.751234 9.014030 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148917 5.092491 3.427728 5.613990 6.467837 41 H 5.631541 5.712856 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940814 6.407421 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359831 6.873474 8.608856 6.922747 4.862776 46 H 4.569117 5.243295 6.226878 4.610493 3.714435 47 H 8.303691 8.731637 10.430326 8.664120 6.875785 48 H 7.047563 7.537520 8.590409 6.974366 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824830 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777039 4.309820 6.823136 4.539402 4.998121 22 C 6.662063 7.301168 1.373723 8.014507 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806378 1.470258 9.272541 9.174834 25 C 4.909013 4.344960 7.247168 5.582475 5.079244 26 C 9.131668 9.162791 2.511227 10.497560 10.528364 27 C 8.125590 7.591369 2.482171 9.426584 8.962062 28 C 10.328405 10.158287 3.780536 11.686687 11.536697 29 C 9.446788 8.760199 3.762195 10.730769 10.120545 30 C 10.475700 9.983817 4.273635 11.798671 11.357604 31 C 11.821389 11.201806 5.702373 13.129905 12.565847 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123379 4.791469 4.169900 5.118117 35 H 4.555168 3.846198 4.095798 5.573917 4.995643 36 H 3.355000 3.006759 5.346973 4.136716 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709087 4.802747 7.097817 4.399689 5.370538 43 H 7.580681 8.340835 2.220200 8.922204 9.592991 44 H 5.795696 4.895661 7.950366 6.365757 5.536674 45 H 9.252838 9.552675 2.745433 10.621682 10.892851 46 H 7.366192 6.634802 2.669534 8.621650 7.993196 47 H 11.257978 11.186912 4.656071 12.625296 12.564307 48 H 9.788237 8.844380 4.629661 11.017216 10.171136 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076292 8.854079 0.000000 24 C 7.812904 2.538934 9.809071 0.000000 25 C 2.090476 7.665110 5.632907 7.936445 0.000000 26 C 8.854091 3.027680 11.109453 1.403571 9.051317 27 C 7.977954 3.776793 9.771480 1.403093 7.746631 28 C 9.890349 4.411200 12.214854 2.425722 9.873849 29 C 9.111356 4.959020 11.006288 2.426447 8.688066 30 C 10.011960 5.219550 12.173846 2.803580 9.712908 31 C 11.236833 6.624659 13.444651 4.232337 10.787679 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826411 6.132546 4.651837 3.870960 34 H 2.647395 4.612490 5.109530 6.054388 4.137541 35 H 6.407854 4.868183 5.731302 4.899209 6.525043 36 H 6.153341 5.780614 4.319322 6.397740 6.581118 37 H 7.009287 4.632296 5.934586 5.357813 7.592442 38 H 3.677857 5.671850 5.127317 5.626451 3.140402 39 H 4.690075 7.285652 3.373301 7.430877 4.281885 40 H 5.052406 8.513979 2.162603 9.986605 6.332229 41 H 5.781123 9.439606 2.145292 9.847987 5.544021 42 H 1.081150 6.945813 5.172674 8.202891 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472394 44 H 3.136140 8.483318 6.223774 8.498375 1.081456 45 H 9.005884 2.731111 11.351978 2.165337 9.430359 46 H 7.377249 4.041460 8.868312 2.147003 7.039609 47 H 10.741234 5.070964 13.204110 3.408790 10.785216 48 H 9.438772 5.900828 11.160666 3.409767 8.789109 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809164 6.141685 8.077185 7.520985 8.393963 33 H 5.726877 4.968813 6.830265 6.206230 7.042098 34 H 7.077975 6.518629 8.298408 7.825394 8.634201 35 H 6.239171 4.685522 7.179520 5.872947 7.027562 36 H 7.693937 6.363889 8.753248 7.604913 8.719585 37 H 6.521000 5.546216 7.618185 6.798573 7.744310 38 H 6.947221 5.287139 7.803124 6.362862 7.553253 39 H 8.816956 7.036632 9.704621 8.113046 9.396326 40 H 11.152707 10.249114 12.390739 11.580726 12.592617 41 H 11.227069 9.504579 12.162627 10.585360 11.875645 42 H 9.175446 8.528872 10.291993 9.718114 10.544344 43 H 2.920386 4.323120 4.256626 5.323693 5.300933 44 H 9.611872 8.158408 10.322146 8.977934 10.035302 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359729 3.254421 0.000000 34 H 9.995495 2.607709 1.779207 0.000000 35 H 8.269367 3.059453 4.260703 4.746758 0.000000 36 H 9.998978 2.497796 4.715414 4.528804 1.776171 37 H 9.053530 2.474963 4.853548 4.877972 1.774253 38 H 8.720712 4.034410 2.598004 3.460426 3.488484 39 H 10.545593 4.314896 4.529922 4.582021 3.542640 40 H 13.950592 4.493968 6.149611 4.651046 6.443970 41 H 13.021043 5.801972 6.602776 6.117935 5.556878 42 H 11.815342 4.914417 3.582833 2.547754 6.843739 43 H 6.635429 5.144817 4.667958 5.394803 5.924298 44 H 11.012757 6.969254 4.765678 5.189723 7.119830 45 H 4.581344 6.841921 5.913930 7.086143 6.709261 46 H 4.597524 5.574526 4.499381 6.023956 3.819597 47 H 2.675549 8.954863 7.709729 9.131198 8.201767 48 H 2.676029 8.049919 6.707821 8.356791 6.084861 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163707 4.706428 2.416180 0.000000 40 H 4.939757 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420315 7.186800 4.508975 5.358828 4.694181 43 H 6.815408 5.592007 6.667456 8.346794 9.353484 44 H 7.264907 8.338174 3.664635 4.667073 7.150659 45 H 8.008684 6.741378 7.463977 9.318896 11.187800 46 H 5.527918 4.924877 4.392511 6.023782 9.496661 47 H 9.741306 8.536269 8.827608 10.760000 13.291279 48 H 7.847310 7.205618 6.459349 8.091271 11.925096 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812578 4.167134 9.292792 0.000000 45 H 11.663403 9.204473 2.256685 10.073536 0.000000 46 H 8.488655 7.991886 4.794807 7.426719 4.297771 47 H 13.212219 11.095287 4.704869 11.240275 2.452712 48 H 10.531481 10.134534 6.345766 8.960575 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795365075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3491. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3050 1945. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000592 -0.000003072 -0.000002101 2 9 0.000000394 -0.000002206 -0.000000489 3 9 -0.000000271 0.000001477 0.000000254 4 8 -0.000000285 0.000001463 0.000000626 5 7 0.000000111 -0.000000954 0.000002976 6 7 0.000000086 -0.000000273 -0.000001420 7 7 -0.000000179 0.000000408 0.000003781 8 7 0.000000035 -0.000000975 0.000005334 9 7 -0.000000413 0.000002206 -0.000000556 10 6 -0.000000013 0.000000101 0.000000181 11 6 0.000000108 -0.000000380 -0.000001581 12 6 0.000000194 -0.000001281 0.000001367 13 6 -0.000000083 0.000000453 0.000000197 14 6 -0.000000123 0.000001065 -0.000002739 15 6 0.000000212 -0.000001044 -0.000001661 16 6 0.000000135 -0.000000701 -0.000000125 17 6 -0.000000369 0.000001987 0.000000536 18 6 0.000000265 -0.000001214 -0.000001622 19 6 0.000000065 -0.000000392 -0.000000125 20 6 -0.000000425 0.000002354 0.000000572 21 6 0.000000216 -0.000001743 0.000003942 22 6 0.000000554 -0.000002775 -0.000001983 23 6 -0.000000208 0.000001150 0.000000235 24 6 0.000000125 -0.000000505 -0.000001396 25 6 -0.000000169 0.000000295 0.000005156 26 6 0.000000241 -0.000001397 -0.000001678 27 6 -0.000000194 0.000001088 -0.000000876 28 6 0.000000144 -0.000000733 -0.000001358 29 6 -0.000000401 0.000001813 -0.000000755 30 6 -0.000000196 0.000000893 -0.000000941 31 6 -0.000000067 0.000001694 -0.000000847 32 1 0.000000280 -0.000001303 -0.000001970 33 1 0.000000220 -0.000001431 0.000001415 34 1 0.000000397 -0.000002396 0.000000985 35 1 -0.000000296 0.000001999 -0.000002387 36 1 -0.000000207 0.000001547 -0.000002725 37 1 -0.000000024 0.000000686 -0.000003976 38 1 -0.000000309 0.000001530 0.000001791 39 1 -0.000000529 0.000002909 0.000000791 40 1 0.000000245 -0.000001330 -0.000000376 41 1 -0.000000646 0.000003550 0.000000837 42 1 0.000000418 -0.000002874 0.000003598 43 1 0.000000713 -0.000003763 -0.000002168 44 1 -0.000000370 0.000001238 0.000006071 45 1 0.000000521 -0.000002634 -0.000002065 46 1 -0.000000290 0.000001797 -0.000000713 47 1 0.000000311 -0.000001394 -0.000001672 48 1 -0.000000518 0.000003066 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000026 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 22 113 DE= 5.96D-11 DEPred=-4.45D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00234 0.00311 0.00351 0.00503 Eigenvalues --- 0.00580 0.00937 0.01276 0.01448 0.01491 Eigenvalues --- 0.01803 0.01883 0.01967 0.02055 0.02066 Eigenvalues --- 0.02124 0.02133 0.02156 0.02162 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02472 Eigenvalues --- 0.02505 0.02649 0.02888 0.03846 0.04828 Eigenvalues --- 0.04858 0.04935 0.05489 0.05588 0.05595 Eigenvalues --- 0.05687 0.05889 0.06277 0.06558 0.06847 Eigenvalues --- 0.07392 0.08011 0.08128 0.09362 0.12319 Eigenvalues --- 0.14325 0.14890 0.15756 0.15974 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16020 Eigenvalues --- 0.16048 0.16079 0.16142 0.16932 0.17177 Eigenvalues --- 0.18130 0.18713 0.19929 0.21675 0.21997 Eigenvalues --- 0.22612 0.22715 0.23384 0.23750 0.24128 Eigenvalues --- 0.24163 0.24586 0.24853 0.24972 0.25029 Eigenvalues --- 0.25117 0.25626 0.25772 0.26546 0.26935 Eigenvalues --- 0.27367 0.28464 0.29105 0.29600 0.30072 Eigenvalues --- 0.32199 0.32802 0.33531 0.34440 0.34496 Eigenvalues --- 0.34524 0.34536 0.34809 0.34986 0.35330 Eigenvalues --- 0.35392 0.35405 0.35433 0.35490 0.35547 Eigenvalues --- 0.35573 0.35631 0.35730 0.35995 0.36064 Eigenvalues --- 0.36282 0.41246 0.42001 0.42187 0.42376 Eigenvalues --- 0.42975 0.44060 0.44867 0.45487 0.46251 Eigenvalues --- 0.46605 0.47071 0.47262 0.47539 0.47754 Eigenvalues --- 0.47906 0.48668 0.49273 0.49552 0.52183 Eigenvalues --- 0.53020 0.54352 0.55864 0.56536 0.60636 Eigenvalues --- 0.64180 0.66368 1.26180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.48213576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36075 0.63925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 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1.92737 A55 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 -0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 0.00000 2.06910 A61 2.08516 0.00000 -0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 -0.00000 0.00000 0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 0.00000 -0.00000 2.10155 A71 2.07173 -0.00000 0.00000 -0.00000 0.00000 2.07173 A72 2.11042 0.00000 -0.00000 0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 -0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 -0.00000 0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13490 0.00000 -0.00000 0.00000 -0.00000 3.13490 D5 -2.80169 -0.00000 -0.00000 0.00000 -0.00000 -2.80169 D6 -0.72242 0.00000 -0.00000 0.00000 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0.00000 0.00574 D25 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 -0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 0.00000 3.13830 D30 -0.92028 0.00000 -0.00000 -0.00000 -0.00000 -0.92028 D31 1.24953 -0.00000 -0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 0.00000 -0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 0.00000 -0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 -0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 0.00000 -0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 -0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 -0.00000 -0.00000 -0.00000 -0.88932 D39 1.15859 -0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 -0.00000 0.00000 0.00000 1.12470 D44 -0.97528 -0.00000 -0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 -0.00000 0.00000 -0.00000 -3.09718 D49 0.04999 0.00000 -0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 -0.00000 0.00000 -0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 -0.00000 -0.00000 0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 -0.00000 0.00000 -0.00000 2.16047 D54 1.12735 0.00000 -0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 -0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 -0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 -0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 -0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 -0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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=-5.194018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716881 2.570071 2 9 0 -3.569143 -1.124062 1.740367 3 9 0 -7.011473 -1.113600 -1.428654 4 8 0 -0.871652 0.275453 -1.264313 5 7 0 -2.122072 2.042584 0.714945 6 7 0 1.547888 -1.021099 0.236546 7 7 0 -1.813706 2.737691 -0.402134 8 7 0 -3.474254 3.765173 0.724626 9 7 0 8.648138 0.957573 -1.666386 10 6 0 -1.559277 -0.214783 -0.140718 11 6 0 -0.888223 -1.566556 0.262672 12 6 0 -1.431732 0.804089 1.016688 13 6 0 -3.037259 -0.461095 -0.474551 14 6 0 -0.806520 -2.523750 -0.929631 15 6 0 0.476516 -1.386716 0.873042 16 6 0 -3.968857 -0.899544 0.467966 17 6 0 -3.518354 -0.256788 -1.770156 18 6 0 2.650207 -0.972064 1.061015 19 6 0 -5.304775 -1.125917 0.179645 20 6 0 -4.850677 -0.470445 -2.111018 21 6 0 -3.113235 2.666936 1.370268 22 6 0 2.403005 -1.318239 2.367219 23 6 0 -5.723122 -0.901913 -1.123833 24 6 0 3.945441 -0.566071 0.496038 25 6 0 -2.654867 3.758625 -0.352579 26 6 0 5.122834 -0.581161 1.259928 27 6 0 4.015327 -0.150208 -0.842186 28 6 0 6.332337 -0.190374 0.709824 29 6 0 5.219942 0.242310 -1.403913 30 6 0 6.388332 0.225258 -0.629192 31 6 0 7.633882 0.628811 -1.201118 32 1 0 -1.530538 -2.010860 1.029084 33 1 0 -0.372760 1.027410 1.169520 34 1 0 -1.852053 0.410565 1.942031 35 1 0 -0.151248 -2.114444 -1.699850 36 1 0 -1.797560 -2.688135 -1.360264 37 1 0 -0.407126 -3.488984 -0.607540 38 1 0 -1.065086 1.231422 -1.326214 39 1 0 -2.813442 0.072288 -2.525207 40 1 0 -5.990429 -1.464589 0.947107 41 1 0 -5.210736 -0.308452 -3.120716 42 1 0 -3.527657 2.296558 2.297609 43 1 0 3.086166 -1.357595 3.203581 44 1 0 -2.668040 4.520432 -1.120058 45 1 0 5.101820 -0.905755 2.294950 46 1 0 3.106855 -0.138764 -1.433679 47 1 0 7.236256 -0.206874 1.309278 48 1 0 5.262453 0.563357 -2.439330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081760 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334424 8.720328 3.128546 4.804543 7 N 5.937186 4.752368 6.550036 2.773705 1.351343 8 N 7.162647 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853059 15.797776 9.552662 11.083566 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678118 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089022 6.382711 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258189 9.978304 4.400788 5.655309 19 C 6.536401 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965108 3.836207 6.109228 4.205342 1.342262 22 C 1.712383 6.008095 10.152977 5.143078 5.873795 23 C 7.497422 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637321 11.138141 5.197247 6.608155 25 C 7.079312 5.390450 6.623936 4.017910 2.090042 26 C 4.703976 8.722157 12.439992 6.560445 7.724618 27 C 4.975928 8.071069 11.084331 4.923610 6.700796 28 C 6.078851 9.998654 13.545579 7.484094 8.744322 29 C 6.293705 9.434059 12.306365 6.093283 7.850842 30 C 6.767361 10.324087 13.490236 7.287885 8.805474 31 C 8.192130 11.714634 14.750397 8.513105 10.042345 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279242 3.895068 7.443584 2.595741 2.072995 34 H 3.419286 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949541 6.938150 2.533827 5.195793 36 H 4.783439 3.898557 5.446902 3.106343 5.176051 37 H 3.817940 4.593895 7.066405 3.849431 5.940391 38 H 5.212324 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872042 3.465959 6.136056 4.881241 2.131899 43 H 2.446990 6.818260 11.112131 6.188154 6.699274 44 H 8.012778 6.391739 7.120601 4.611688 3.131301 45 H 4.435238 8.691422 12.674395 7.053082 7.960762 46 H 4.906617 7.457501 10.165180 4.003595 6.059417 47 H 6.777928 10.852820 14.536719 8.520221 9.643215 48 H 7.117245 9.915358 12.429116 6.252263 8.165095 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954750 2.254490 0.000000 9 N 7.612480 10.687252 12.670910 0.000000 10 C 3.232175 2.974924 4.500667 10.387175 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431981 1.547241 13 C 4.673632 3.425575 4.414786 11.831382 1.535104 14 C 3.026742 5.382884 7.028793 10.102128 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316391 4.697882 12.930310 2.577881 17 C 5.502530 3.707319 4.733081 12.227386 2.548493 18 C 1.377410 5.985784 7.750071 6.865668 4.442679 19 C 6.853701 5.239609 5.250769 14.227880 3.868017 20 C 6.837830 4.736625 5.279761 13.581420 3.844575 21 C 6.050868 2.198907 1.324127 12.266748 3.605852 22 C 2.315013 6.473063 7.942378 7.775023 4.817369 23 C 7.398137 5.389907 5.500536 14.501213 4.333159 24 C 2.454108 6.699950 8.594405 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718784 4.127126 26 C 3.744476 7.867200 9.648166 4.833093 6.837153 27 C 2.830259 6.520064 8.595286 4.834193 5.618936 28 C 4.879041 8.727430 10.574299 3.510996 7.937354 29 C 4.215600 7.530119 9.619267 3.511841 6.911035 30 C 5.072751 8.581219 10.565720 2.592061 7.974756 31 C 6.467488 9.713016 11.701963 1.163303 9.292485 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959007 2.733402 4.160835 9.456419 2.160460 34 H 4.064227 3.303346 3.920077 11.116380 2.194224 35 H 2.798589 5.290657 7.175678 9.320279 2.832341 36 H 4.064583 5.509798 6.985933 11.067859 2.767949 37 H 3.259604 6.386873 7.987787 10.143512 3.502252 38 H 3.787308 1.919167 4.053385 9.723036 1.934201 39 H 5.276739 3.551237 4.963415 11.527754 2.709451 40 H 7.584708 6.076563 5.807843 15.066017 4.730802 41 H 7.580110 5.311260 5.864848 13.992365 4.714054 42 H 6.404372 3.228132 2.152663 12.874631 4.015817 43 H 3.358992 7.333574 8.684877 7.746749 5.836994 44 H 7.093870 2.103204 2.150176 11.876377 4.960919 45 H 4.108620 8.268825 9.891033 5.633875 7.126018 46 H 2.449192 5.792236 7.950471 5.653489 4.842552 47 H 5.845617 9.669603 11.438269 3.493412 8.914256 48 H 4.844461 7.677885 9.828138 3.495099 7.240519 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451843 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586220 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573365 7.050614 5.333495 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172385 6.703762 8.343258 6.612493 4.731477 27 C 5.222217 5.834084 7.069001 5.375087 4.122396 28 C 7.364123 7.833510 9.448035 7.687375 5.979006 29 C 6.584768 7.100680 8.339056 6.647877 5.508025 30 C 7.546805 8.012326 9.451813 7.707996 6.309100 31 C 8.921244 9.334599 10.751234 9.014030 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187727 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712856 3.427753 5.394952 7.032609 42 H 5.102080 2.874217 3.940813 6.407420 5.623993 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359829 6.873486 8.608859 6.922739 4.862775 46 H 4.569118 5.243284 6.226874 4.610502 3.714435 47 H 8.303690 8.731647 10.430330 8.664114 6.875785 48 H 7.047564 7.537514 8.590406 6.974371 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777038 4.309820 6.823139 4.539401 4.998121 22 C 6.662064 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921370 7.806377 1.470258 9.272541 9.174834 25 C 4.909013 4.344960 7.247170 5.582475 5.079244 26 C 9.131671 9.162793 2.511227 10.497562 10.528365 27 C 8.125589 7.591366 2.482171 9.426582 8.962060 28 C 10.328408 10.158288 3.780536 11.686689 11.536698 29 C 9.446787 8.760197 3.762195 10.730767 10.120543 30 C 10.475700 9.983817 4.273635 11.798672 11.357603 31 C 11.821390 11.201806 5.702373 13.129906 12.565847 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749542 34 H 2.893114 4.123379 4.791472 4.169901 5.118118 35 H 4.555167 3.846197 4.095798 5.573915 4.995641 36 H 3.354998 3.006758 5.346973 4.136714 3.847507 37 H 4.532972 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709086 4.802746 7.097820 4.399688 5.370537 43 H 7.580682 8.340835 2.220200 8.922206 9.592991 44 H 5.795696 4.895660 7.950368 6.365757 5.536674 45 H 9.252842 9.552677 2.745432 10.621686 10.892853 46 H 7.366188 6.634797 2.669534 8.621647 7.993192 47 H 11.257981 11.186914 4.656071 12.625299 12.564308 48 H 9.788234 8.844377 4.629661 11.017213 10.171133 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076291 8.854079 0.000000 24 C 7.812907 2.538934 9.809071 0.000000 25 C 2.090476 7.665110 5.632907 7.936448 0.000000 26 C 8.854104 3.027680 11.109454 1.403571 9.051329 27 C 7.977948 3.776792 9.771478 1.403093 7.746623 28 C 9.890361 4.411200 12.214855 2.425722 9.873860 29 C 9.111352 4.959020 11.006286 2.426447 8.688060 30 C 10.011964 5.219549 12.173845 2.803580 9.712911 31 C 11.236837 6.624659 13.444651 4.232337 10.787683 32 H 4.950062 4.212255 4.841753 5.688400 6.038217 33 H 3.199773 3.826411 6.132546 4.651840 3.870960 34 H 2.647395 4.612491 5.109530 6.054391 4.137541 35 H 6.407854 4.868183 5.731301 4.899208 6.525043 36 H 6.153340 5.780614 4.319321 6.397739 6.581119 37 H 7.009287 4.632296 5.934586 5.357811 7.592442 38 H 3.677857 5.671849 5.127317 5.626452 3.140402 39 H 4.690074 7.285652 3.373301 7.430876 4.281885 40 H 5.052406 8.513981 2.162603 9.986606 6.332229 41 H 5.781122 9.439605 2.145292 9.847986 5.544020 42 H 1.081150 6.945815 5.172673 8.202895 3.150063 43 H 7.615147 1.080629 9.825361 2.948840 8.472393 44 H 3.136140 8.483318 6.223774 8.498377 1.081456 45 H 9.005903 2.731111 11.351980 2.165337 9.430378 46 H 7.377234 4.041459 8.868308 2.147003 7.039591 47 H 10.741251 5.070964 13.204112 3.408790 10.785233 48 H 9.438762 5.900827 11.160663 3.409767 8.789096 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141685 8.077184 7.520986 8.393963 33 H 5.726887 4.968808 6.830274 6.206227 7.042101 34 H 7.077983 6.518626 8.298416 7.825392 8.634204 35 H 6.239166 4.685526 7.179516 5.872950 7.027562 36 H 7.693933 6.363893 8.753245 7.604916 8.719584 37 H 6.520992 5.546221 7.618178 6.798577 7.744308 38 H 6.947226 5.287133 7.803129 6.362857 7.553254 39 H 8.816957 7.036629 9.704622 8.113043 9.396325 40 H 11.152709 10.249113 12.390742 11.580726 12.592618 41 H 11.227069 9.504576 12.162627 10.585357 11.875644 42 H 9.175459 8.528867 10.292005 9.718111 10.544348 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611884 8.158400 10.322158 8.977927 10.035306 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359732 3.254421 0.000000 34 H 9.995498 2.607709 1.779207 0.000000 35 H 8.269367 3.059453 4.260704 4.746758 0.000000 36 H 9.998977 2.497796 4.715415 4.528804 1.776171 37 H 9.053528 2.474964 4.853548 4.877972 1.774253 38 H 8.720713 4.034410 2.598004 3.460426 3.488484 39 H 10.545592 4.314897 4.529922 4.582021 3.542639 40 H 13.950593 4.493968 6.149611 4.651046 6.443968 41 H 13.021041 5.801972 6.602776 6.117936 5.556877 42 H 11.815346 4.914416 3.582833 2.547754 6.843738 43 H 6.635428 5.144818 4.667957 5.394804 5.924299 44 H 11.012760 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841919 5.913945 7.086156 6.709253 46 H 4.597525 5.574528 4.499369 6.023947 3.819606 47 H 2.675550 8.954862 7.709742 9.131208 8.201761 48 H 2.676029 8.049920 6.707814 8.356785 6.084867 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163708 4.706428 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592008 6.667454 8.346793 9.353485 44 H 7.264907 8.338174 3.664635 4.667073 7.150658 45 H 8.008677 6.741365 7.463985 9.318897 11.187804 46 H 5.527926 4.924889 4.392499 6.023777 9.496658 47 H 9.741300 8.536259 8.827615 10.760001 13.291283 48 H 7.847316 7.205626 6.459341 8.091267 11.925094 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485037 7.610274 0.000000 44 H 5.812577 4.167134 9.292790 0.000000 45 H 11.663404 9.204492 2.256686 10.073555 0.000000 46 H 8.488651 7.991873 4.794806 7.426700 4.297771 47 H 13.212220 11.095304 4.704869 11.240293 2.452712 48 H 10.531477 10.134525 6.345765 8.960560 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795104934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1624 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.72D-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 0.000000587 -0.000003076 -0.000002112 2 9 0.000000389 -0.000002200 -0.000000531 3 9 -0.000000286 0.000001475 0.000000252 4 8 -0.000000274 0.000001467 0.000000619 5 7 0.000000166 -0.000001005 0.000002968 6 7 0.000000098 -0.000000260 -0.000001415 7 7 -0.000000210 0.000000405 0.000003803 8 7 0.000000073 -0.000000931 0.000005247 9 7 -0.000000366 0.000002225 -0.000000578 10 6 -0.000000014 0.000000098 0.000000171 11 6 0.000000100 -0.000000361 -0.000001556 12 6 0.000000180 -0.000001257 0.000001371 13 6 -0.000000106 0.000000447 0.000000199 14 6 -0.000000122 0.000001055 -0.000002734 15 6 0.000000208 -0.000001059 -0.000001657 16 6 0.000000150 -0.000000709 -0.000000077 17 6 -0.000000365 0.000001986 0.000000540 18 6 0.000000244 -0.000001219 -0.000001611 19 6 0.000000095 -0.000000392 -0.000000098 20 6 -0.000000426 0.000002358 0.000000560 21 6 0.000000225 -0.000001755 0.000003937 22 6 0.000000561 -0.000002776 -0.000001999 23 6 -0.000000209 0.000001157 0.000000213 24 6 0.000000105 -0.000000508 -0.000001408 25 6 -0.000000220 0.000000331 0.000005195 26 6 0.000000295 -0.000001383 -0.000001677 27 6 -0.000000161 0.000001103 -0.000000915 28 6 0.000000162 -0.000000697 -0.000001451 29 6 -0.000000322 0.000001804 -0.000000704 30 6 -0.000000154 0.000000904 -0.000000958 31 6 -0.000000266 0.000001627 -0.000000755 32 1 0.000000279 -0.000001297 -0.000001978 33 1 0.000000218 -0.000001433 0.000001413 34 1 0.000000397 -0.000002401 0.000000988 35 1 -0.000000290 0.000002005 -0.000002395 36 1 -0.000000210 0.000001547 -0.000002727 37 1 -0.000000025 0.000000687 -0.000003976 38 1 -0.000000311 0.000001519 0.000001799 39 1 -0.000000529 0.000002908 0.000000789 40 1 0.000000238 -0.000001332 -0.000000376 41 1 -0.000000647 0.000003550 0.000000838 42 1 0.000000409 -0.000002885 0.000003624 43 1 0.000000716 -0.000003763 -0.000002164 44 1 -0.000000364 0.000001219 0.000006084 45 1 0.000000514 -0.000002619 -0.000002047 46 1 -0.000000291 0.000001777 -0.000000714 47 1 0.000000282 -0.000001378 -0.000001670 48 1 -0.000000526 0.000003042 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001649 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 0.000000011 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 22 114 DE= -3.87D-11 DEPred=-5.19D-12 R= 7.44D+00 Trust test= 7.44D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00209 0.00319 0.00346 0.00504 Eigenvalues --- 0.00572 0.00937 0.01269 0.01443 0.01492 Eigenvalues --- 0.01803 0.01882 0.01972 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02211 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02469 Eigenvalues --- 0.02505 0.02646 0.02885 0.03848 0.04826 Eigenvalues --- 0.04903 0.04952 0.05488 0.05589 0.05615 Eigenvalues --- 0.05688 0.05883 0.06274 0.06553 0.06848 Eigenvalues --- 0.07383 0.08018 0.08116 0.09366 0.12335 Eigenvalues --- 0.14434 0.14856 0.15762 0.15970 0.15997 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16019 Eigenvalues --- 0.16048 0.16081 0.16142 0.16895 0.17155 Eigenvalues --- 0.18153 0.18712 0.19826 0.21775 0.22002 Eigenvalues --- 0.22622 0.22717 0.23382 0.23761 0.24130 Eigenvalues --- 0.24172 0.24584 0.24855 0.24973 0.25029 Eigenvalues --- 0.25113 0.25625 0.25775 0.26533 0.26932 Eigenvalues --- 0.27346 0.28471 0.29081 0.29625 0.30100 Eigenvalues --- 0.32207 0.32825 0.33523 0.34440 0.34501 Eigenvalues --- 0.34523 0.34536 0.34806 0.34991 0.35349 Eigenvalues --- 0.35392 0.35406 0.35429 0.35491 0.35549 Eigenvalues --- 0.35573 0.35632 0.35740 0.35996 0.36051 Eigenvalues --- 0.36275 0.41264 0.42031 0.42131 0.42378 Eigenvalues --- 0.42973 0.44083 0.44833 0.45498 0.46232 Eigenvalues --- 0.46599 0.47119 0.47264 0.47539 0.47750 Eigenvalues --- 0.47915 0.48665 0.49366 0.49571 0.52170 Eigenvalues --- 0.52997 0.54346 0.55842 0.56555 0.60630 Eigenvalues --- 0.64192 0.66294 1.26155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.11448406D-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= 4.29525402D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.700702D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716889 2.570072 2 9 0 -3.569141 -1.124054 1.740371 3 9 0 -7.011477 -1.113599 -1.428645 4 8 0 -0.871652 0.275443 -1.264318 5 7 0 -2.122065 2.042585 0.714935 6 7 0 1.547886 -1.021101 0.236548 7 7 0 -1.813699 2.737686 -0.402148 8 7 0 -3.474241 3.765179 0.724612 9 7 0 8.648131 0.957595 -1.666378 10 6 0 -1.559277 -0.214787 -0.140720 11 6 0 -0.888225 -1.566559 0.262674 12 6 0 -1.431728 0.804089 1.016681 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806523 -2.523758 -0.929626 15 6 0 0.476514 -1.386720 0.873044 16 6 0 -3.968857 -0.899541 0.467970 17 6 0 -3.518356 -0.256795 -1.770156 18 6 0 2.650205 -0.972068 1.061016 19 6 0 -5.304776 -1.125913 0.179652 20 6 0 -4.850680 -0.470451 -2.111014 21 6 0 -3.113224 2.666943 1.370257 22 6 0 2.403005 -1.318245 2.367220 23 6 0 -5.723124 -0.901913 -1.123827 24 6 0 3.945438 -0.566071 0.496039 25 6 0 -2.654856 3.758623 -0.352595 26 6 0 5.122837 -0.581188 1.259922 27 6 0 4.015318 -0.150177 -0.842175 28 6 0 6.332338 -0.190395 0.709819 29 6 0 5.219932 0.242347 -1.403900 30 6 0 6.388327 0.225269 -0.629188 31 6 0 7.633876 0.628828 -1.201112 32 1 0 -1.530541 -2.010860 1.029088 33 1 0 -0.372756 1.027407 1.169512 34 1 0 -1.852049 0.410570 1.942026 35 1 0 -0.151250 -2.114455 -1.699846 36 1 0 -1.797563 -2.688143 -1.360258 37 1 0 -0.407131 -3.488991 -0.607531 38 1 0 -1.065084 1.231412 -1.326222 39 1 0 -2.813444 0.072276 -2.525209 40 1 0 -5.990429 -1.464580 0.947116 41 1 0 -5.210739 -0.308462 -3.120713 42 1 0 -3.527645 2.296571 2.297601 43 1 0 3.086166 -1.357601 3.203582 44 1 0 -2.668028 4.520427 -1.120078 45 1 0 5.101827 -0.905810 2.294934 46 1 0 3.106842 -0.138712 -1.433661 47 1 0 7.236261 -0.206917 1.309266 48 1 0 5.262438 0.563420 -2.439310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081766 3.629484 6.201836 2.933218 0.000000 6 N 2.562413 5.334422 8.720328 3.128544 4.804536 7 N 5.937192 4.752368 6.550037 2.773704 1.351343 8 N 7.162654 4.994535 6.399299 4.786185 2.189932 9 N 9.353060 12.853052 15.797774 9.552657 11.083546 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840940 12 C 3.678125 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914321 4.089024 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024675 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258187 9.978303 4.400788 5.655305 19 C 6.536401 2.334154 2.345122 4.868412 4.522782 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836210 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143081 5.873797 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979493 7.637317 11.138141 5.197246 6.608147 25 C 7.079318 5.390451 6.623940 4.017910 2.090042 26 C 4.703976 8.722157 12.439993 6.560450 7.724623 27 C 4.975927 8.071060 11.084328 4.923600 6.700766 28 C 6.078851 9.998653 13.545580 7.484096 8.744322 29 C 6.293704 9.434050 12.306362 6.093273 7.850811 30 C 6.767360 10.324082 13.490235 7.287881 8.805458 31 C 8.192129 11.714628 14.750396 8.513100 10.042327 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279249 3.895067 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348559 3.355605 2.059644 35 H 4.382081 4.949542 6.938153 2.533827 5.195793 36 H 4.783437 3.898559 5.446904 3.106341 5.176052 37 H 3.817934 4.593896 7.066406 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465963 6.136061 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188157 6.699276 44 H 8.012785 6.391740 7.120605 4.611688 3.131301 45 H 4.435237 8.691425 12.674397 7.053091 7.960782 46 H 4.906617 7.457488 10.165176 4.003575 6.059372 47 H 6.777928 10.852821 14.536721 8.520227 9.643224 48 H 7.117244 9.915346 12.429112 6.252247 8.165052 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687231 12.670882 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580227 2.428534 3.609047 10.431966 1.547241 13 C 4.673631 3.425575 4.414789 11.831378 1.535104 14 C 3.026744 5.382884 7.028795 10.102134 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316392 4.697886 12.930305 2.577881 17 C 5.502530 3.707320 4.733085 12.227384 2.548493 18 C 1.377410 5.985781 7.750066 6.865668 4.442678 19 C 6.853700 5.239610 5.250774 14.227876 3.868017 20 C 6.837830 4.736626 5.279766 13.581418 3.844575 21 C 6.050861 2.198907 1.324127 12.266724 3.605853 22 C 2.315013 6.473065 7.942379 7.775022 4.817371 23 C 7.398136 5.389908 5.500542 14.501211 4.333159 24 C 2.454108 6.699942 8.594394 5.395640 5.552545 25 C 6.391862 1.323749 1.353444 11.718758 4.127126 26 C 3.744475 7.867207 9.648172 4.833093 6.837155 27 C 2.830260 6.520032 8.595250 4.834193 5.618925 28 C 4.879041 8.727432 10.574298 3.510996 7.937355 29 C 4.215601 7.530086 9.619228 3.511841 6.911025 30 C 5.072751 8.581202 10.565699 2.592061 7.974751 31 C 6.467488 9.712997 11.701938 1.163303 9.292479 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958999 2.733402 4.160834 9.456402 2.160460 34 H 4.064222 3.303346 3.920077 11.116367 2.194224 35 H 2.798590 5.290656 7.175679 9.320286 2.832341 36 H 4.064585 5.509797 6.985936 11.067865 2.767949 37 H 3.259607 6.386872 7.987788 10.143523 3.502252 38 H 3.787306 1.919167 4.053385 9.723026 1.934201 39 H 5.276739 3.551237 4.963418 11.527753 2.709451 40 H 7.584707 6.076564 5.807848 15.066013 4.730802 41 H 7.580110 5.311261 5.864853 13.992365 4.714054 42 H 6.404366 3.228132 2.152663 12.874607 4.015819 43 H 3.358992 7.333577 8.684878 7.746748 5.836996 44 H 7.093864 2.103204 2.150176 11.876350 4.960920 45 H 4.108618 8.268847 9.891056 5.633875 7.126025 46 H 2.449194 5.792186 7.950419 5.653489 4.842535 47 H 5.845616 9.669613 11.438279 3.493412 8.914259 48 H 4.844463 7.677837 9.828083 3.495099 7.240505 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451840 5.913232 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573358 7.050612 5.333497 3.584555 25 C 5.644211 3.478539 4.238768 6.574010 6.146725 26 C 6.172384 6.703766 8.343260 6.612489 4.731477 27 C 5.222218 5.834062 7.068994 5.375099 4.122396 28 C 7.364122 7.833510 9.448035 7.687373 5.979006 29 C 6.584769 7.100658 8.339049 6.647889 5.508026 30 C 7.546806 8.012314 9.451809 7.708001 6.309100 31 C 8.921244 9.334585 10.751231 9.014036 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148917 5.092491 3.427728 5.613991 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940816 6.407422 5.623992 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036728 7.288486 6.982484 45 H 6.359827 6.873502 8.608864 6.922727 4.862774 46 H 4.569120 5.243249 6.226862 4.610523 3.714437 47 H 8.303689 8.731653 10.430333 8.664108 6.875784 48 H 7.047566 7.537483 8.590396 6.974389 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309823 6.823134 4.539405 4.998125 22 C 6.662063 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806376 1.470258 9.272539 9.174834 25 C 4.909015 4.344962 7.247166 5.582478 5.079247 26 C 9.131672 9.162795 2.511226 10.497563 10.528367 27 C 8.125582 7.591361 2.482171 9.426577 8.962056 28 C 10.328407 10.158290 3.780536 11.686689 11.536699 29 C 9.446780 8.760192 3.762194 10.730762 10.120540 30 C 10.475697 9.983815 4.273635 11.798669 11.357602 31 C 11.821385 11.201804 5.702373 13.129902 12.565846 32 H 2.737748 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626012 5.471877 5.749543 34 H 2.893114 4.123378 4.791468 4.169900 5.118117 35 H 4.555169 3.846199 4.095798 5.573918 4.995644 36 H 3.355001 3.006758 5.346973 4.136717 3.847508 37 H 4.532973 4.634491 4.297238 5.494609 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802750 7.097814 4.399693 5.370542 43 H 7.580682 8.340836 2.220200 8.922205 9.592992 44 H 5.795698 4.895663 7.950364 6.365760 5.536677 45 H 9.252845 9.552682 2.745432 10.621688 10.892857 46 H 7.366178 6.634788 2.669534 8.621639 7.993186 47 H 11.257983 11.186917 4.656070 12.625300 12.564312 48 H 9.788225 8.844369 4.629661 11.017206 10.171127 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812897 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632910 7.936438 0.000000 26 C 8.854109 3.027680 11.109455 1.403571 9.051336 27 C 7.977916 3.776791 9.771474 1.403093 7.746588 28 C 9.890360 4.411200 12.214855 2.425722 9.873861 29 C 9.111318 4.959019 11.006282 2.426447 8.688022 30 C 10.011945 5.219548 12.173844 2.803580 9.712891 31 C 11.236815 6.624658 13.444649 4.232337 10.787659 32 H 4.950064 4.212255 4.841752 5.688401 6.038218 33 H 3.199773 3.826413 6.132547 4.651832 3.870960 34 H 2.647395 4.612492 5.109529 6.054384 4.137541 35 H 6.407855 4.868182 5.731304 4.899210 6.525043 36 H 6.153343 5.780613 4.319323 6.397741 6.581119 37 H 7.009288 4.632294 5.934587 5.357815 7.592442 38 H 3.677857 5.671853 5.127317 5.626448 3.140401 39 H 4.690077 7.285654 3.373301 7.430876 4.281887 40 H 5.052410 8.513980 2.162603 9.986604 6.332231 41 H 5.781126 9.439606 2.145292 9.847987 5.544024 42 H 1.081150 6.945815 5.172678 8.202884 3.150063 43 H 7.615148 1.080629 9.825361 2.948840 8.472395 44 H 3.136140 8.483320 6.223777 8.498367 1.081456 45 H 9.005924 2.731111 11.351983 2.165336 9.430402 46 H 7.377187 4.041458 8.868302 2.147003 7.039537 47 H 10.741259 5.070965 13.204114 3.408790 10.785244 48 H 9.438715 5.900826 11.160658 3.409767 8.789041 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520988 8.393964 33 H 5.726892 4.968781 6.830274 6.206200 7.042087 34 H 7.077987 6.518605 8.298415 7.825372 8.634193 35 H 6.239161 4.685540 7.179513 5.872963 7.027566 36 H 7.693928 6.363904 8.753242 7.604927 8.719589 37 H 6.520985 5.546241 7.618175 6.798597 7.744317 38 H 6.947232 5.287114 7.803132 6.362838 7.553246 39 H 8.816960 7.036624 9.704624 8.113038 9.396324 40 H 11.152709 10.249107 12.390741 11.580720 12.592614 41 H 11.227072 9.504574 12.162629 10.585355 11.875644 42 H 9.175462 8.528836 10.292002 9.718078 10.544329 43 H 2.920387 4.323118 4.256625 5.323690 5.300931 44 H 9.611892 8.158363 10.322159 8.977886 10.035285 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359717 3.254421 0.000000 34 H 9.995485 2.607709 1.779207 0.000000 35 H 8.269373 3.059453 4.260702 4.746757 0.000000 36 H 9.998983 2.497796 4.715414 4.528805 1.776171 37 H 9.053538 2.474964 4.853547 4.877972 1.774253 38 H 8.720703 4.034410 2.598004 3.460426 3.488483 39 H 10.545590 4.314895 4.529922 4.582020 3.542640 40 H 13.950589 4.493968 6.149611 4.651045 6.443971 41 H 13.021041 5.801971 6.602777 6.117935 5.556879 42 H 11.815324 4.914418 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667959 5.394805 5.924297 44 H 11.012735 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913963 7.086170 6.709241 46 H 4.597525 5.574531 4.499327 6.023917 3.819631 47 H 2.675549 8.954861 7.709749 9.131214 8.201755 48 H 2.676028 8.049923 6.707778 8.356758 6.084886 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939758 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358830 4.694185 43 H 6.815408 5.592006 6.667458 8.346795 9.353484 44 H 7.264907 8.338174 3.664635 4.667075 7.150661 45 H 8.008666 6.741346 7.464000 9.318903 11.187806 46 H 5.527945 4.924923 4.392465 6.023768 9.496650 47 H 9.741295 8.536250 8.827623 10.760006 13.291283 48 H 7.847332 7.205654 6.459312 8.091259 11.925086 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812581 4.167134 9.292793 0.000000 45 H 11.663408 9.204511 2.256689 10.073580 0.000000 46 H 8.488646 7.991829 4.794804 7.426644 4.297770 47 H 13.212224 11.095311 4.704869 11.240305 2.452713 48 H 10.531474 10.134480 6.345763 8.960501 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796870237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3205 2891. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3151 2913. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000602 -0.000003027 -0.000002118 2 9 0.000000404 -0.000002217 -0.000000440 3 9 -0.000000272 0.000001478 0.000000249 4 8 -0.000000275 0.000001466 0.000000630 5 7 -0.000000010 -0.000000829 0.000003090 6 7 -0.000000020 -0.000000270 -0.000001460 7 7 -0.000000109 0.000000355 0.000003683 8 7 0.000000021 -0.000001104 0.000005463 9 7 -0.000000415 0.000002200 -0.000000556 10 6 -0.000000057 0.000000074 0.000000212 11 6 0.000000127 -0.000000378 -0.000001581 12 6 0.000000218 -0.000001317 0.000001354 13 6 -0.000000085 0.000000458 0.000000183 14 6 -0.000000129 0.000001070 -0.000002743 15 6 0.000000231 -0.000001077 -0.000001658 16 6 0.000000128 -0.000000676 -0.000000215 17 6 -0.000000339 0.000001986 0.000000582 18 6 0.000000296 -0.000001195 -0.000001589 19 6 0.000000045 -0.000000394 -0.000000149 20 6 -0.000000434 0.000002356 0.000000567 21 6 0.000000199 -0.000001773 0.000003933 22 6 0.000000501 -0.000002831 -0.000001920 23 6 -0.000000186 0.000001142 0.000000292 24 6 0.000000160 -0.000000493 -0.000001396 25 6 -0.000000133 0.000000349 0.000005115 26 6 0.000000312 -0.000001372 -0.000001664 27 6 -0.000000170 0.000001101 -0.000000953 28 6 0.000000126 -0.000000681 -0.000001478 29 6 -0.000000255 0.000001799 -0.000000691 30 6 -0.000000126 0.000000916 -0.000000979 31 6 -0.000000258 0.000001636 -0.000000763 32 1 0.000000301 -0.000001302 -0.000001977 33 1 0.000000215 -0.000001428 0.000001410 34 1 0.000000408 -0.000002385 0.000000976 35 1 -0.000000303 0.000001991 -0.000002381 36 1 -0.000000201 0.000001546 -0.000002724 37 1 -0.000000026 0.000000688 -0.000003981 38 1 -0.000000312 0.000001542 0.000001795 39 1 -0.000000535 0.000002912 0.000000782 40 1 0.000000256 -0.000001329 -0.000000380 41 1 -0.000000651 0.000003553 0.000000829 42 1 0.000000445 -0.000002841 0.000003536 43 1 0.000000729 -0.000003767 -0.000002168 44 1 -0.000000369 0.000001261 0.000006047 45 1 0.000000510 -0.000002616 -0.000002046 46 1 -0.000000311 0.000001768 -0.000000722 47 1 0.000000282 -0.000001377 -0.000001662 48 1 -0.000000533 0.000003031 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 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 0.000000105 RMS 0.000000020 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 22 115 Trust test= 0.00D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00192 0.00316 0.00347 0.00502 Eigenvalues --- 0.00574 0.00936 0.01267 0.01442 0.01492 Eigenvalues --- 0.01803 0.01882 0.01972 0.02055 0.02067 Eigenvalues --- 0.02124 0.02135 0.02156 0.02160 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02211 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02470 Eigenvalues --- 0.02505 0.02646 0.02886 0.03846 0.04834 Eigenvalues --- 0.04910 0.04960 0.05491 0.05590 0.05611 Eigenvalues --- 0.05688 0.05893 0.06282 0.06556 0.06849 Eigenvalues --- 0.07393 0.08018 0.08116 0.09366 0.12326 Eigenvalues --- 0.14474 0.14895 0.15761 0.15976 0.15997 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16019 Eigenvalues --- 0.16049 0.16080 0.16142 0.16917 0.17146 Eigenvalues --- 0.18156 0.18721 0.19972 0.21797 0.22003 Eigenvalues --- 0.22640 0.22718 0.23381 0.23753 0.24141 Eigenvalues --- 0.24188 0.24593 0.24861 0.24971 0.25029 Eigenvalues --- 0.25117 0.25627 0.25779 0.26548 0.26932 Eigenvalues --- 0.27356 0.28493 0.29105 0.29629 0.30151 Eigenvalues --- 0.32220 0.32830 0.33573 0.34440 0.34503 Eigenvalues --- 0.34524 0.34538 0.34809 0.35010 0.35336 Eigenvalues --- 0.35391 0.35405 0.35433 0.35489 0.35552 Eigenvalues --- 0.35575 0.35629 0.35746 0.35996 0.36095 Eigenvalues --- 0.36284 0.41280 0.42061 0.42197 0.42377 Eigenvalues --- 0.42977 0.44078 0.44875 0.45502 0.46250 Eigenvalues --- 0.46602 0.47071 0.47271 0.47545 0.47796 Eigenvalues --- 0.47911 0.48670 0.49369 0.49584 0.52214 Eigenvalues --- 0.53002 0.54405 0.55862 0.56549 0.60644 Eigenvalues --- 0.64172 0.66347 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.99481668D-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= 4.20976004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11057 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 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0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.030801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716873 2.570065 2 9 0 -3.569144 -1.124081 1.740357 3 9 0 -7.011469 -1.113594 -1.428669 4 8 0 -0.871652 0.275475 -1.264302 5 7 0 -2.122085 2.042580 0.714969 6 7 0 1.547892 -1.021096 0.236540 7 7 0 -1.813719 2.737700 -0.402102 8 7 0 -3.474280 3.765159 0.724661 9 7 0 8.648153 0.957530 -1.666400 10 6 0 -1.559278 -0.214775 -0.140714 11 6 0 -0.888220 -1.566550 0.262662 12 6 0 -1.431739 0.804086 1.016702 13 6 0 -3.037258 -0.461089 -0.474552 14 6 0 -0.806515 -2.523733 -0.929650 15 6 0 0.476519 -1.386712 0.873034 16 6 0 -3.968856 -0.899551 0.467958 17 6 0 -3.518352 -0.256768 -1.770156 18 6 0 2.650210 -0.972059 1.061011 19 6 0 -5.304774 -1.125925 0.179632 20 6 0 -4.850674 -0.470425 -2.111022 21 6 0 -3.113256 2.666918 1.370294 22 6 0 2.403005 -1.318233 2.367215 23 6 0 -5.723119 -0.901907 -1.123844 24 6 0 3.945445 -0.566071 0.496034 25 6 0 -2.654887 3.758628 -0.352540 26 6 0 5.122824 -0.581079 1.259950 27 6 0 4.015350 -0.150298 -0.842217 28 6 0 6.332328 -0.190303 0.709842 29 6 0 5.219967 0.242208 -1.403946 30 6 0 6.388342 0.225236 -0.629202 31 6 0 7.633894 0.628778 -1.201130 32 1 0 -1.530533 -2.010864 1.029071 33 1 0 -0.372769 1.027411 1.169537 34 1 0 -1.852059 0.410552 1.942041 35 1 0 -0.151246 -2.114417 -1.699866 36 1 0 -1.797554 -2.688118 -1.360282 37 1 0 -0.407116 -3.488968 -0.607569 38 1 0 -1.065088 1.231444 -1.326194 39 1 0 -2.813439 0.072319 -2.525202 40 1 0 -5.990427 -1.464607 0.947090 41 1 0 -5.210731 -0.308422 -3.120719 42 1 0 -3.527679 2.296528 2.297629 43 1 0 3.086165 -1.357597 3.203577 44 1 0 -2.668062 4.520443 -1.120011 45 1 0 5.101796 -0.905594 2.294996 46 1 0 3.106889 -0.138915 -1.433729 47 1 0 7.236235 -0.206739 1.309317 48 1 0 5.262491 0.563185 -2.439385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437953 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615387 4.273546 6.297133 0.000000 5 N 5.081746 3.629482 6.201831 2.933217 0.000000 6 N 2.562413 5.334429 8.720330 3.128549 4.804554 7 N 5.937172 4.752368 6.550032 2.773705 1.351343 8 N 7.162634 4.994528 6.399279 4.786183 2.189932 9 N 9.353062 12.853071 15.797780 9.552673 11.083604 10 C 3.864933 2.899108 5.673896 1.405569 2.478830 11 C 2.833848 3.093011 6.368670 2.392687 3.840941 12 C 3.678106 2.968165 6.386762 2.407510 1.449651 13 C 5.019018 2.372400 4.138896 2.419934 2.919052 14 C 3.914330 4.089019 6.382709 2.819893 5.028590 15 C 1.750357 4.145914 7.838520 3.024671 4.305551 16 C 5.230214 1.352472 3.591727 3.738193 3.482487 17 C 6.260100 3.616423 3.612843 2.746669 3.662296 18 C 2.538212 6.258193 9.978306 4.400787 5.655315 19 C 6.536400 2.334154 2.345122 4.868412 4.522778 20 C 7.405035 4.111290 2.355485 4.135930 4.663327 21 C 5.965095 3.836203 6.109217 4.205340 1.342262 22 C 1.712383 6.008095 10.152977 5.143073 5.873791 23 C 7.497420 3.590629 1.340737 4.994266 5.001868 24 C 3.979493 7.637327 11.138144 5.197250 6.608171 25 C 7.079298 5.390448 6.623927 4.017909 2.090041 26 C 4.703977 8.722152 12.439989 6.560432 7.724590 27 C 4.975929 8.071089 11.084340 4.923639 6.700869 28 C 6.078852 9.998653 13.545576 7.484085 8.744307 29 C 6.293706 9.434080 12.306374 6.093310 7.850915 30 C 6.767363 10.324098 13.490240 7.287894 8.805504 31 C 8.192131 11.714646 14.750400 8.513115 10.042381 32 H 2.768076 2.334148 6.073405 3.304698 4.108407 33 H 3.279228 3.895069 7.443583 2.595740 2.072995 34 H 3.419273 2.311742 6.348560 3.355604 2.059644 35 H 4.382091 4.949538 6.938145 2.533828 5.195793 36 H 4.783444 3.898551 5.446899 3.106346 5.176050 37 H 3.817952 4.593894 7.066406 3.849431 5.940391 38 H 5.212312 4.606791 6.392899 0.977305 2.437526 39 H 6.470051 4.494158 4.498025 2.324151 3.854687 40 H 6.937722 2.570572 2.609592 5.841233 5.226692 41 H 8.360616 5.195206 2.598845 4.755505 5.457055 42 H 5.872031 3.465954 6.136043 4.881239 2.131899 43 H 2.446989 6.818261 11.112132 6.188149 6.699272 44 H 8.012765 6.391737 7.120592 4.611688 3.131302 45 H 4.435240 8.691407 12.674389 7.053056 7.960695 46 H 4.906619 7.457532 10.165196 4.003650 6.059538 47 H 6.777929 10.852812 14.536713 8.520204 9.643176 48 H 7.117246 9.915386 12.429129 6.252304 8.165203 6 7 8 9 10 6 N 0.000000 7 N 5.082996 0.000000 8 N 6.954762 2.254490 0.000000 9 N 7.612480 10.687293 12.670964 0.000000 10 C 3.232179 2.974924 4.500665 10.387188 0.000000 11 C 2.496566 4.452531 5.943759 10.051600 1.562155 12 C 3.580244 2.428534 3.609046 10.432008 1.547241 13 C 4.673635 3.425573 4.414779 11.831391 1.535104 14 C 3.026739 5.382885 7.028789 10.102115 2.553499 15 C 1.298708 4.886915 6.494043 8.872418 2.558435 16 C 5.522938 4.316389 4.697875 12.930319 2.577880 17 C 5.502532 3.707315 4.733070 12.227392 2.548493 18 C 1.377411 5.985789 7.750080 6.865669 4.442680 19 C 6.853704 5.239606 5.250759 14.227887 3.868017 20 C 6.837832 4.736620 5.279748 13.581424 3.844575 21 C 6.050880 2.198907 1.324127 12.266795 3.605849 22 C 2.315012 6.473058 7.942376 7.775025 4.817366 23 C 7.398139 5.389904 5.500523 14.501218 4.333159 24 C 2.454108 6.699965 8.594425 5.395641 5.552552 25 C 6.391880 1.323749 1.353444 11.718834 4.127125 26 C 3.744478 7.867169 9.648135 4.833093 6.837143 27 C 2.830257 6.520144 8.595374 4.834194 5.618962 28 C 4.879043 8.727412 10.574283 3.510996 7.937348 29 C 4.215598 7.530200 9.619360 3.511841 6.911060 30 C 5.072752 8.581251 10.565761 2.592061 7.974766 31 C 6.467488 9.713053 11.702012 1.163303 9.292496 32 H 3.329331 4.967627 6.101906 10.939953 2.143632 33 H 2.959021 2.733400 4.160835 9.456450 2.160460 34 H 4.064237 3.303346 3.920077 11.116406 2.194225 35 H 2.798587 5.290657 7.175674 9.320268 2.832340 36 H 4.064581 5.509798 6.985927 11.067848 2.767950 37 H 3.259596 6.386873 7.987784 10.143489 3.502252 38 H 3.787313 1.919167 4.053384 9.723056 1.934201 39 H 5.276741 3.551233 4.963405 11.527760 2.709451 40 H 7.584711 6.076561 5.807833 15.066025 4.730801 41 H 7.580111 5.311255 5.864834 13.992367 4.714054 42 H 6.404385 3.228132 2.152663 12.874678 4.015814 43 H 3.358992 7.333570 8.684877 7.746754 5.836992 44 H 7.093882 2.103204 2.150176 11.876431 4.960919 45 H 4.108626 8.268753 9.890953 5.633874 7.125996 46 H 2.449186 5.792371 7.950612 5.653489 4.842598 47 H 5.845620 9.669558 11.438222 3.493412 8.914242 48 H 4.844458 7.678008 9.828275 3.495099 7.240556 11 12 13 14 15 11 C 0.000000 12 C 2.546351 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905582 3.072105 0.000000 15 C 1.505791 2.908897 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819905 4.490297 17 C 3.572881 3.639498 1.397064 3.633131 4.921607 18 C 3.675767 4.451849 5.913234 4.280113 2.220857 19 C 4.439256 4.407497 2.451855 4.839288 5.828564 20 C 4.747306 4.805846 2.442662 4.686890 6.174395 21 C 4.909163 2.534299 3.632308 6.128103 5.437432 22 C 3.914456 4.586217 6.197322 4.756424 2.438978 23 C 5.073500 5.090019 2.798169 5.180833 6.531314 24 C 4.941633 5.573377 7.050618 5.333492 3.584555 25 C 5.644210 3.478539 4.238762 6.574009 6.146727 26 C 6.172388 6.703741 8.343251 6.612511 4.731480 27 C 5.222214 5.834141 7.069020 5.375055 4.122394 28 C 7.364125 7.833499 9.448030 7.687387 5.979008 29 C 6.584765 7.100735 8.339075 6.647847 5.508024 30 C 7.546805 8.012349 9.451820 7.707987 6.309101 31 C 8.921243 9.334624 10.751243 9.014019 7.719611 32 H 1.094241 2.816710 2.633041 2.150308 2.107645 33 H 2.795844 1.093000 3.466722 4.147932 2.576275 34 H 2.767351 1.089858 2.829200 4.236720 3.129729 35 H 2.166750 4.187728 3.544567 1.090940 2.746536 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703022 4.012903 1.093130 2.718911 38 H 3.222501 2.409611 2.734852 3.784899 3.750719 39 H 3.763582 3.871649 2.130677 3.648701 4.949809 40 H 5.148918 5.092490 3.427728 5.613986 6.467839 41 H 5.631541 5.712855 3.427753 5.394952 7.032609 42 H 5.102078 2.874217 3.940806 6.407416 5.623995 43 H 4.948573 5.465048 7.199214 5.796240 3.498933 44 H 6.490848 4.461541 5.036723 7.288485 6.982485 45 H 6.359837 6.873435 8.608843 6.922777 4.862781 46 H 4.569111 5.243377 6.226906 4.610443 3.714432 47 H 8.303694 8.731618 10.430319 8.664136 6.875787 48 H 7.047558 7.537591 8.590434 6.974324 6.138384 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824830 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777031 4.309811 6.823148 4.539392 4.998110 22 C 6.662063 7.301166 1.373723 8.014509 8.566753 23 C 2.368814 2.386404 8.653967 1.387172 1.386311 24 C 7.921374 7.806379 1.470258 9.272545 9.174835 25 C 4.909009 4.344952 7.247177 5.582469 5.079235 26 C 9.131666 9.162785 2.511227 10.497558 10.528360 27 C 8.125607 7.591381 2.482171 9.426597 8.962071 28 C 10.328405 10.158283 3.780537 11.686687 11.536693 29 C 9.446804 8.760211 3.762195 10.730782 10.120554 30 C 10.475708 9.983821 4.273636 11.798678 11.357606 31 C 11.821399 11.201811 5.702374 13.129913 12.565850 32 H 2.737752 3.855379 4.307986 3.968571 4.822497 33 H 4.139715 4.492839 3.626025 5.471877 5.749541 34 H 2.893116 4.123379 4.791477 4.169902 5.118118 35 H 4.555163 3.846193 4.095800 5.573911 4.995637 36 H 3.354994 3.006760 5.346973 4.136710 3.847507 37 H 4.532971 4.634492 4.297235 5.494607 5.578278 38 H 4.023927 2.903512 4.935343 5.079334 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148590 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709077 4.802737 7.097830 4.399677 5.370526 43 H 7.580682 8.340833 2.220200 8.922206 9.592990 44 H 5.795692 4.895654 7.950374 6.365751 5.536665 45 H 9.252828 9.552664 2.745435 10.621676 10.892843 46 H 7.366217 6.634824 2.669534 8.621670 7.993212 47 H 11.257972 11.186903 4.656071 12.625292 12.564299 48 H 9.788259 8.844399 4.629661 11.017234 10.171150 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076280 8.854079 0.000000 24 C 7.812926 2.538934 9.809074 0.000000 25 C 2.090476 7.665106 5.632898 7.936466 0.000000 26 C 8.854077 3.027680 11.109450 1.403572 9.051296 27 C 7.978028 3.776795 9.771489 1.403093 7.746711 28 C 9.890348 4.411201 12.214852 2.425722 9.873842 29 C 9.111434 4.959023 11.006298 2.426447 8.688152 30 C 10.012001 5.219552 12.173850 2.803581 9.712950 31 C 11.236880 6.624661 13.444656 4.232338 10.787728 32 H 4.950060 4.212255 4.841757 5.688400 6.038216 33 H 3.199775 3.826408 6.132545 4.651856 3.870960 34 H 2.647395 4.612488 5.109530 6.054402 4.137541 35 H 6.407851 4.868188 5.731296 4.899207 6.525041 36 H 6.153334 5.780616 4.319318 6.397737 6.581116 37 H 7.009284 4.632301 5.934586 5.357803 7.592441 38 H 3.677856 5.671842 5.127317 5.626457 3.140401 39 H 4.690067 7.285649 3.373301 7.430877 4.281877 40 H 5.052397 8.513982 2.162603 9.986610 6.332223 41 H 5.781111 9.439604 2.145292 9.847987 5.544010 42 H 1.081150 6.945816 5.172661 8.202915 3.150063 43 H 7.615147 1.080629 9.825361 2.948842 8.472390 44 H 3.136140 8.483314 6.223766 8.498395 1.081456 45 H 9.005831 2.731109 11.351972 2.165337 9.430299 46 H 7.377361 4.041462 8.868327 2.147003 7.039735 47 H 10.741210 5.070964 13.204105 3.408790 10.785184 48 H 9.438882 5.900830 11.160680 3.409767 8.789235 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789064 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809166 6.141680 8.077186 7.520981 8.393962 33 H 5.726862 4.968877 6.830262 6.206291 7.042128 34 H 7.077964 6.518676 8.298406 7.825441 8.634225 35 H 6.239186 4.685493 7.179530 5.872919 7.027554 36 H 7.693950 6.363865 8.753256 7.604888 8.719577 37 H 6.521018 5.546168 7.618194 6.798526 7.744290 38 H 6.947203 5.287182 7.803113 6.362904 7.553269 39 H 8.816948 7.036644 9.704615 8.113057 9.396328 40 H 11.152706 10.249126 12.390740 11.580739 12.592625 41 H 11.227064 9.504585 12.162622 10.585366 11.875645 42 H 9.175434 8.528943 10.291994 9.718189 10.544385 43 H 2.920385 4.323125 4.256626 5.323698 5.300937 44 H 9.611849 8.158492 10.322138 8.978024 10.035345 45 H 1.084930 3.404841 2.130390 3.874737 3.388939 46 H 3.393436 1.084120 3.873112 2.147380 3.398206 47 H 2.146875 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359762 3.254422 0.000000 34 H 9.995522 2.607709 1.779207 0.000000 35 H 8.269357 3.059453 4.260707 4.746759 0.000000 36 H 9.998968 2.497795 4.715416 4.528803 1.776171 37 H 9.053507 2.474964 4.853551 4.877973 1.774253 38 H 8.720731 4.034411 2.598001 3.460425 3.488484 39 H 10.545596 4.314900 4.529920 4.582021 3.542636 40 H 13.950600 4.493971 6.149611 4.651047 6.443963 41 H 13.021043 5.801976 6.602774 6.117935 5.556872 42 H 11.815389 4.914413 3.582835 2.547754 6.843734 43 H 6.635433 5.144816 4.667955 5.394802 5.924303 44 H 11.012808 6.969254 4.765677 5.189723 7.119829 45 H 4.581344 6.841928 5.913884 7.086108 6.709294 46 H 4.597524 5.574519 4.499481 6.024027 3.819539 47 H 2.675550 8.954866 7.709708 9.131182 8.201786 48 H 2.676029 8.049913 6.707904 8.356855 6.084816 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163712 4.706429 2.416180 0.000000 40 H 4.939749 6.139085 6.057679 4.950980 0.000000 41 H 4.517949 6.285420 4.772616 2.499322 4.300204 42 H 6.420307 7.186797 4.508974 5.358819 4.694169 43 H 6.815410 5.592011 6.667448 8.346790 9.353487 44 H 7.264906 8.338173 3.664635 4.667066 7.150653 45 H 8.008713 6.741425 7.463940 9.318883 11.187795 46 H 5.527875 4.924797 4.392589 6.023805 9.496679 47 H 9.741322 8.536293 8.827585 10.759989 13.291276 48 H 7.847272 7.205549 6.459414 8.091290 11.925113 41 42 43 44 45 41 H 0.000000 42 H 6.243150 0.000000 43 H 10.485036 7.610276 0.000000 44 H 5.812567 4.167134 9.292788 0.000000 45 H 11.663395 9.204424 2.256678 10.073472 0.000000 46 H 8.488667 7.991990 4.794812 7.426850 4.297771 47 H 13.212211 11.095267 4.704867 11.240240 2.452711 48 H 10.531491 10.134637 6.345772 8.960710 4.959586 46 47 48 46 H 0.000000 47 H 4.957862 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739713 0.0624626 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9791979648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2139 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000621 -0.000003276 -0.000002192 2 9 0.000000409 -0.000002197 -0.000000571 3 9 -0.000000202 0.000001478 0.000000287 4 8 -0.000000219 0.000001348 0.000000580 5 7 0.000000174 -0.000001267 0.000002827 6 7 0.000000214 -0.000000231 -0.000001561 7 7 -0.000000111 0.000000529 0.000003938 8 7 0.000000084 -0.000000823 0.000005189 9 7 -0.000000238 0.000002277 -0.000000649 10 6 0.000000058 0.000000194 0.000000056 11 6 0.000000057 -0.000000336 -0.000001493 12 6 0.000000175 -0.000001216 0.000001468 13 6 -0.000000113 0.000000429 0.000000214 14 6 -0.000000084 0.000001001 -0.000002738 15 6 0.000000129 -0.000000966 -0.000001497 16 6 0.000000031 -0.000000738 -0.000000042 17 6 -0.000000387 0.000001963 0.000000500 18 6 0.000000175 -0.000001398 -0.000001632 19 6 0.000000284 -0.000000392 0.000000055 20 6 -0.000000416 0.000002360 0.000000572 21 6 0.000000277 -0.000001612 0.000003991 22 6 0.000000563 -0.000002587 -0.000001944 23 6 -0.000000365 0.000001170 0.000000052 24 6 0.000000119 -0.000000504 -0.000001411 25 6 -0.000000405 0.000000295 0.000005209 26 6 0.000000338 -0.000001421 -0.000001586 27 6 -0.000000157 0.000001154 -0.000001022 28 6 0.000000277 -0.000000692 -0.000001473 29 6 -0.000000308 0.000001837 -0.000000698 30 6 -0.000000102 0.000000928 -0.000001023 31 6 -0.000000554 0.000001523 -0.000000580 32 1 0.000000230 -0.000001233 -0.000002003 33 1 0.000000219 -0.000001458 0.000001426 34 1 0.000000393 -0.000002399 0.000000967 35 1 -0.000000272 0.000002025 -0.000002415 36 1 -0.000000189 0.000001563 -0.000002711 37 1 -0.000000040 0.000000709 -0.000003959 38 1 -0.000000374 0.000001498 0.000001827 39 1 -0.000000525 0.000002904 0.000000802 40 1 0.000000192 -0.000001332 -0.000000399 41 1 -0.000000655 0.000003547 0.000000831 42 1 0.000000408 -0.000002916 0.000003634 43 1 0.000000705 -0.000003740 -0.000002152 44 1 -0.000000338 0.000001180 0.000006092 45 1 0.000000494 -0.000002626 -0.000002086 46 1 -0.000000287 0.000001792 -0.000000688 47 1 0.000000260 -0.000001396 -0.000001680 48 1 -0.000000545 0.000003052 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001651 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 0.000000048 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 22 116 DE= 5.14D-11 DEPred=-1.03D-11 R=-4.99D+00 Trust test=-4.99D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00236 0.00313 0.00346 0.00503 Eigenvalues --- 0.00570 0.00937 0.01269 0.01447 0.01490 Eigenvalues --- 0.01803 0.01880 0.01969 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02190 0.02203 0.02211 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02469 Eigenvalues --- 0.02505 0.02646 0.02887 0.03847 0.04822 Eigenvalues --- 0.04871 0.04936 0.05488 0.05592 0.05617 Eigenvalues --- 0.05688 0.05886 0.06284 0.06555 0.06845 Eigenvalues --- 0.07370 0.08007 0.08119 0.09356 0.12314 Eigenvalues --- 0.14224 0.14876 0.15732 0.15975 0.15997 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16080 0.16142 0.16932 0.17151 Eigenvalues --- 0.18129 0.18703 0.19893 0.21580 0.21994 Eigenvalues --- 0.22588 0.22717 0.23367 0.23746 0.24122 Eigenvalues --- 0.24153 0.24578 0.24848 0.24967 0.25025 Eigenvalues --- 0.25116 0.25626 0.25772 0.26532 0.26918 Eigenvalues --- 0.27355 0.28428 0.29053 0.29590 0.30072 Eigenvalues --- 0.32195 0.32771 0.33547 0.34440 0.34497 Eigenvalues --- 0.34524 0.34534 0.34809 0.34976 0.35335 Eigenvalues --- 0.35389 0.35404 0.35432 0.35486 0.35544 Eigenvalues --- 0.35573 0.35628 0.35724 0.35994 0.36055 Eigenvalues --- 0.36283 0.41270 0.42050 0.42114 0.42374 Eigenvalues --- 0.42979 0.43946 0.44830 0.45489 0.46210 Eigenvalues --- 0.46573 0.46934 0.47262 0.47542 0.47723 Eigenvalues --- 0.47906 0.48658 0.49194 0.49558 0.52170 Eigenvalues --- 0.53005 0.54330 0.55845 0.56527 0.60602 Eigenvalues --- 0.64149 0.66348 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.23925799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23979 0.76021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 -0.00000 0.00000 2.07697 A47 2.20619 -0.00000 -0.00000 0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11057 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 -0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 0.00000 2.00229 A67 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 -0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09088 -0.00000 -0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A80 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13491 -0.00000 -0.00001 -0.00000 -0.00001 3.13490 D5 -2.80169 -0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 -0.00000 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0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 0.00000 -0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 -0.00000 0.00000 1.24953 D32 -2.98550 0.00000 0.00000 -0.00000 0.00000 -2.98549 D33 -2.99049 0.00000 0.00000 -0.00000 0.00000 -2.99048 D34 -0.82067 -0.00000 0.00000 -0.00000 0.00000 -0.82067 D35 1.22749 0.00000 0.00000 -0.00000 0.00000 1.22749 D36 1.17589 0.00000 0.00000 -0.00000 0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 -0.00000 0.00000 -2.93748 D38 -0.88933 0.00000 0.00000 -0.00000 0.00000 -0.88932 D39 1.15859 0.00000 -0.00000 0.00000 -0.00000 1.15859 D40 -0.92604 0.00000 -0.00000 0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 -0.00000 0.00000 -0.00000 1.12470 D44 -0.97528 0.00000 -0.00000 0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 -0.00000 0.00000 -0.00000 -0.96779 D46 -3.05241 -0.00000 -0.00000 0.00000 -0.00000 -3.05241 D47 1.13080 -0.00000 -0.00000 0.00000 -0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 -0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93366 0.00000 0.00002 -0.00000 0.00002 1.93367 D64 -1.23944 0.00000 0.00001 -0.00000 0.00001 -1.23942 D65 -2.16758 0.00000 0.00002 -0.00000 0.00002 -2.16756 D66 0.94251 0.00000 0.00001 -0.00000 0.00001 0.94252 D67 -0.10432 0.00000 0.00002 -0.00000 0.00002 -0.10431 D68 3.00577 0.00000 0.00001 -0.00000 0.00001 3.00578 D69 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 -0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D73 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 -0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 -0.00000 0.00000 0.00214 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-0.00000 0.00000 -0.00000 -0.00233 D99 -0.00204 0.00000 -0.00000 0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 -0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 0.00000 -0.00000 0.00000 -3.13771 D102 0.00959 0.00000 0.00001 -0.00000 0.00001 0.00960 D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D104 -3.13254 0.00000 0.00001 0.00000 0.00001 -3.13253 D105 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D106 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D107 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00264 D108 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13422 0.00000 -0.00001 -0.00000 -0.00001 3.13421 D112 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00231 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.927623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716884 2.570070 2 9 0 -3.569142 -1.124060 1.740367 3 9 0 -7.011474 -1.113599 -1.428652 4 8 0 -0.871652 0.275451 -1.264314 5 7 0 -2.122071 2.042584 0.714944 6 7 0 1.547888 -1.021100 0.236546 7 7 0 -1.813705 2.737690 -0.402136 8 7 0 -3.474251 3.765174 0.724625 9 7 0 8.648137 0.957578 -1.666384 10 6 0 -1.559277 -0.214784 -0.140719 11 6 0 -0.888223 -1.566557 0.262671 12 6 0 -1.431730 0.804089 1.016687 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806521 -2.523752 -0.929631 15 6 0 0.476515 -1.386718 0.873042 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518354 -0.256789 -1.770156 18 6 0 2.650207 -0.972065 1.061015 19 6 0 -5.304775 -1.125916 0.179646 20 6 0 -4.850678 -0.470445 -2.111017 21 6 0 -3.113233 2.666937 1.370267 22 6 0 2.403005 -1.318241 2.367219 23 6 0 -5.723123 -0.901912 -1.123832 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654865 3.758625 -0.352581 26 6 0 5.122834 -0.581162 1.259928 27 6 0 4.015326 -0.150206 -0.842185 28 6 0 6.332336 -0.190374 0.709824 29 6 0 5.219941 0.242313 -1.403912 30 6 0 6.388331 0.225260 -0.629191 31 6 0 7.633881 0.628815 -1.201117 32 1 0 -1.530539 -2.010861 1.029084 33 1 0 -0.372759 1.027409 1.169518 34 1 0 -1.852052 0.410566 1.942030 35 1 0 -0.151248 -2.114446 -1.699850 36 1 0 -1.797560 -2.688136 -1.360264 37 1 0 -0.407127 -3.488985 -0.607540 38 1 0 -1.065086 1.231420 -1.326215 39 1 0 -2.813442 0.072287 -2.525207 40 1 0 -5.990429 -1.464587 0.947109 41 1 0 -5.210736 -0.308453 -3.120715 42 1 0 -3.527653 2.296560 2.297609 43 1 0 3.086166 -1.357599 3.203581 44 1 0 -2.668039 4.520431 -1.120061 45 1 0 5.101820 -0.905757 2.294949 46 1 0 3.106853 -0.138761 -1.433678 47 1 0 7.236255 -0.206875 1.309278 48 1 0 5.262451 0.563362 -2.439328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081761 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334424 8.720328 3.128546 4.804541 7 N 5.937187 4.752367 6.550035 2.773705 1.351343 8 N 7.162648 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853057 15.797775 9.552661 11.083561 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258189 9.978304 4.400788 5.655308 19 C 6.536401 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965110 3.836207 6.109229 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143079 5.873795 23 C 7.497422 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637320 11.138141 5.197247 6.608153 25 C 7.079313 5.390449 6.623936 4.017910 2.090042 26 C 4.703976 8.722157 12.439992 6.560446 7.724616 27 C 4.975928 8.071067 11.084331 4.923609 6.700792 28 C 6.078851 9.998653 13.545579 7.484094 8.744320 29 C 6.293705 9.434058 12.306365 6.093282 7.850838 30 C 6.767361 10.324086 13.490236 7.287884 8.805470 31 C 8.192129 11.714633 14.750396 8.513104 10.042341 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279244 3.895068 7.443584 2.595741 2.072995 34 H 3.419287 2.311741 6.348560 3.355605 2.059644 35 H 4.382083 4.949541 6.938151 2.533827 5.195793 36 H 4.783439 3.898557 5.446902 3.106342 5.176051 37 H 3.817939 4.593896 7.066406 3.849430 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872043 3.465960 6.136058 4.881241 2.131899 43 H 2.446990 6.818260 11.112131 6.188155 6.699275 44 H 8.012780 6.391738 7.120601 4.611689 3.131301 45 H 4.435238 8.691421 12.674395 7.053082 7.960762 46 H 4.906617 7.457499 10.165180 4.003593 6.059413 47 H 6.777928 10.852819 14.536719 8.520221 9.643214 48 H 7.117245 9.915357 12.429116 6.252261 8.165090 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687248 12.670904 0.000000 10 C 3.232174 2.974924 4.500668 10.387174 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431977 1.547241 13 C 4.673632 3.425574 4.414787 11.831381 1.535104 14 C 3.026743 5.382884 7.028793 10.102129 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930309 2.577881 17 C 5.502530 3.707319 4.733082 12.227386 2.548493 18 C 1.377410 5.985784 7.750070 6.865668 4.442678 19 C 6.853701 5.239608 5.250770 14.227879 3.868017 20 C 6.837830 4.736624 5.279762 13.581419 3.844575 21 C 6.050866 2.198907 1.324127 12.266743 3.605852 22 C 2.315013 6.473064 7.942378 7.775023 4.817370 23 C 7.398137 5.389907 5.500537 14.501213 4.333159 24 C 2.454108 6.699949 8.594403 5.395640 5.552547 25 C 6.391867 1.323749 1.353444 11.718779 4.127126 26 C 3.744476 7.867199 9.648164 4.833092 6.837153 27 C 2.830260 6.520061 8.595282 4.834193 5.618935 28 C 4.879041 8.727429 10.574296 3.510996 7.937353 29 C 4.215600 7.530116 9.619262 3.511841 6.911034 30 C 5.072751 8.581216 10.565716 2.592061 7.974755 31 C 6.467488 9.713012 11.701958 1.163303 9.292483 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959005 2.733402 4.160834 9.456415 2.160460 34 H 4.064226 3.303346 3.920077 11.116377 2.194224 35 H 2.798589 5.290657 7.175678 9.320281 2.832341 36 H 4.064583 5.509797 6.985934 11.067860 2.767949 37 H 3.259605 6.386872 7.987787 10.143514 3.502252 38 H 3.787308 1.919167 4.053386 9.723034 1.934201 39 H 5.276739 3.551237 4.963416 11.527754 2.709451 40 H 7.584708 6.076563 5.807844 15.066016 4.730801 41 H 7.580110 5.311260 5.864850 13.992365 4.714054 42 H 6.404370 3.228132 2.152663 12.874625 4.015817 43 H 3.358992 7.333575 8.684878 7.746749 5.836995 44 H 7.093869 2.103204 2.150176 11.876372 4.960919 45 H 4.108620 8.268825 9.891032 5.633875 7.126018 46 H 2.449192 5.792232 7.950467 5.653489 4.842551 47 H 5.845617 9.669601 11.438267 3.493412 8.914255 48 H 4.844461 7.677881 9.828132 3.495099 7.240518 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573363 7.050613 5.333496 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172385 6.703760 8.343258 6.612494 4.731478 27 C 5.222217 5.834082 7.069000 5.375088 4.122396 28 C 7.364123 7.833508 9.448034 7.687376 5.979006 29 C 6.584768 7.100677 8.339055 6.647879 5.508025 30 C 7.546806 8.012323 9.451812 7.707997 6.309100 31 C 8.921244 9.334596 10.751234 9.014031 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712856 3.427753 5.394952 7.032609 42 H 5.102081 2.874217 3.940814 6.407421 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359829 6.873486 8.608859 6.922739 4.862775 46 H 4.569118 5.243281 6.226873 4.610503 3.714436 47 H 8.303690 8.731646 10.430329 8.664114 6.875785 48 H 7.047564 7.537510 8.590405 6.974373 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823138 4.539402 4.998122 22 C 6.662063 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921369 7.806377 1.470258 9.272541 9.174834 25 C 4.909013 4.344960 7.247169 5.582475 5.079244 26 C 9.131671 9.162793 2.511227 10.497562 10.528365 27 C 8.125588 7.591365 2.482171 9.426582 8.962060 28 C 10.328407 10.158288 3.780536 11.686689 11.536698 29 C 9.446786 8.760196 3.762195 10.730767 10.120543 30 C 10.475700 9.983816 4.273635 11.798671 11.357603 31 C 11.821389 11.201805 5.702373 13.129905 12.565846 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749542 34 H 2.893114 4.123379 4.791470 4.169901 5.118118 35 H 4.555168 3.846198 4.095798 5.573916 4.995642 36 H 3.354999 3.006758 5.346973 4.136715 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709087 4.802748 7.097818 4.399689 5.370539 43 H 7.580682 8.340835 2.220200 8.922206 9.592991 44 H 5.795696 4.895661 7.950367 6.365757 5.536674 45 H 9.252842 9.552677 2.745432 10.621685 10.892853 46 H 7.366187 6.634797 2.669534 8.621647 7.993192 47 H 11.257981 11.186914 4.656071 12.625298 12.564308 48 H 9.788233 8.844376 4.629661 11.017212 10.171132 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076292 8.854079 0.000000 24 C 7.812905 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936446 0.000000 26 C 8.854102 3.027680 11.109454 1.403571 9.051328 27 C 7.977944 3.776792 9.771477 1.403093 7.746620 28 C 9.890358 4.411200 12.214855 2.425722 9.873858 29 C 9.111347 4.959020 11.006286 2.426447 8.688055 30 C 10.011960 5.219549 12.173845 2.803580 9.712908 31 C 11.236832 6.624659 13.444651 4.232337 10.787678 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651838 3.870960 34 H 2.647395 4.612491 5.109530 6.054389 4.137541 35 H 6.407854 4.868183 5.731302 4.899209 6.525043 36 H 6.153341 5.780613 4.319321 6.397740 6.581119 37 H 7.009287 4.632295 5.934586 5.357812 7.592442 38 H 3.677857 5.671850 5.127316 5.626451 3.140402 39 H 4.690075 7.285652 3.373301 7.430876 4.281885 40 H 5.052406 8.513981 2.162603 9.986605 6.332229 41 H 5.781124 9.439606 2.145292 9.847987 5.544021 42 H 1.081150 6.945815 5.172675 8.202892 3.150063 43 H 7.615147 1.080629 9.825361 2.948840 8.472394 44 H 3.136140 8.483319 6.223774 8.498375 1.081456 45 H 9.005902 2.731111 11.351981 2.165337 9.430378 46 H 7.377230 4.041459 8.868308 2.147003 7.039587 47 H 10.741248 5.070965 13.204112 3.408790 10.785232 48 H 9.438757 5.900827 11.160663 3.409767 8.789090 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809163 6.141686 8.077184 7.520986 8.393963 33 H 5.726886 4.968805 6.830272 6.206223 7.042098 34 H 7.077982 6.518623 8.298414 7.825389 8.634201 35 H 6.239166 4.685528 7.179516 5.872952 7.027563 36 H 7.693933 6.363894 8.753245 7.604917 8.719585 37 H 6.520992 5.546223 7.618179 6.798579 7.744310 38 H 6.947226 5.287132 7.803128 6.362855 7.553253 39 H 8.816957 7.036629 9.704622 8.113042 9.396324 40 H 11.152709 10.249112 12.390741 11.580725 12.592617 41 H 11.227069 9.504576 12.162627 10.585357 11.875644 42 H 9.175456 8.528863 10.292001 9.718106 10.544344 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611883 8.158396 10.322156 8.977922 10.035302 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359729 3.254421 0.000000 34 H 9.995495 2.607709 1.779207 0.000000 35 H 8.269368 3.059453 4.260704 4.746758 0.000000 36 H 9.998978 2.497796 4.715414 4.528804 1.776171 37 H 9.053530 2.474964 4.853548 4.877972 1.774253 38 H 8.720711 4.034410 2.598004 3.460426 3.488484 39 H 10.545591 4.314896 4.529922 4.582021 3.542639 40 H 13.950592 4.493968 6.149611 4.651046 6.443969 41 H 13.021041 5.801972 6.602776 6.117936 5.556877 42 H 11.815341 4.914416 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667958 5.394804 5.924298 44 H 11.012756 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841919 5.913945 7.086155 6.709253 46 H 4.597524 5.574528 4.499365 6.023944 3.819608 47 H 2.675549 8.954862 7.709740 9.131207 8.201762 48 H 2.676029 8.049921 6.707810 8.356782 6.084869 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416179 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772615 2.499322 4.300204 42 H 6.420315 7.186800 4.508976 5.358828 4.694181 43 H 6.815408 5.592007 6.667456 8.346794 9.353485 44 H 7.264907 8.338174 3.664635 4.667073 7.150658 45 H 8.008677 6.741365 7.463986 9.318898 11.187803 46 H 5.527927 4.924892 4.392496 6.023776 9.496657 47 H 9.741301 8.536260 8.827615 10.760001 13.291282 48 H 7.847317 7.205629 6.459338 8.091266 11.925093 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812577 4.167134 9.292792 0.000000 45 H 11.663405 9.204491 2.256687 10.073555 0.000000 46 H 8.488651 7.991869 4.794806 7.426696 4.297771 47 H 13.212220 11.095301 4.704869 11.240291 2.452712 48 H 10.531477 10.134519 6.345765 8.960554 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795458730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2054. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1328 378. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2054. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3497 3067. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 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 0.000000580 -0.000003089 -0.000002041 2 9 0.000000414 -0.000002214 -0.000000444 3 9 -0.000000243 0.000001482 0.000000262 4 8 -0.000000265 0.000001455 0.000000616 5 7 0.000000090 -0.000000927 0.000002980 6 7 0.000000164 -0.000000255 -0.000001421 7 7 -0.000000163 0.000000428 0.000003741 8 7 0.000000013 -0.000001003 0.000005383 9 7 -0.000000366 0.000002212 -0.000000580 10 6 -0.000000017 0.000000111 0.000000177 11 6 0.000000075 -0.000000369 -0.000001625 12 6 0.000000194 -0.000001291 0.000001373 13 6 -0.000000054 0.000000459 0.000000196 14 6 -0.000000116 0.000001065 -0.000002746 15 6 0.000000279 -0.000001040 -0.000001662 16 6 0.000000099 -0.000000704 -0.000000142 17 6 -0.000000389 0.000001990 0.000000510 18 6 0.000000206 -0.000001209 -0.000001663 19 6 0.000000048 -0.000000396 -0.000000137 20 6 -0.000000430 0.000002352 0.000000584 21 6 0.000000196 -0.000001735 0.000003954 22 6 0.000000556 -0.000002774 -0.000002009 23 6 -0.000000215 0.000001150 0.000000230 24 6 0.000000118 -0.000000508 -0.000001386 25 6 -0.000000124 0.000000274 0.000005129 26 6 0.000000232 -0.000001379 -0.000001673 27 6 -0.000000189 0.000001072 -0.000000887 28 6 0.000000157 -0.000000683 -0.000001435 29 6 -0.000000310 0.000001789 -0.000000717 30 6 -0.000000114 0.000000922 -0.000000993 31 6 -0.000000280 0.000001631 -0.000000744 32 1 0.000000259 -0.000001306 -0.000001953 33 1 0.000000226 -0.000001436 0.000001411 34 1 0.000000396 -0.000002407 0.000000997 35 1 -0.000000298 0.000002001 -0.000002378 36 1 -0.000000209 0.000001549 -0.000002723 37 1 -0.000000024 0.000000687 -0.000003970 38 1 -0.000000315 0.000001531 0.000001809 39 1 -0.000000533 0.000002909 0.000000789 40 1 0.000000249 -0.000001331 -0.000000378 41 1 -0.000000644 0.000003552 0.000000842 42 1 0.000000418 -0.000002874 0.000003595 43 1 0.000000707 -0.000003764 -0.000002171 44 1 -0.000000370 0.000001244 0.000006065 45 1 0.000000516 -0.000002609 -0.000002056 46 1 -0.000000285 0.000001772 -0.000000712 47 1 0.000000291 -0.000001373 -0.000001661 48 1 -0.000000527 0.000003036 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 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 0.000000083 RMS 0.000000016 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 22 117 DE= -3.91D-11 DEPred=-3.93D-11 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00047 0.00183 0.00320 0.00347 0.00506 Eigenvalues --- 0.00568 0.00937 0.01268 0.01443 0.01493 Eigenvalues --- 0.01803 0.01882 0.01974 0.02055 0.02066 Eigenvalues --- 0.02124 0.02135 0.02157 0.02160 0.02175 Eigenvalues --- 0.02181 0.02190 0.02203 0.02211 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02471 Eigenvalues --- 0.02505 0.02645 0.02886 0.03845 0.04831 Eigenvalues --- 0.04922 0.04996 0.05489 0.05587 0.05623 Eigenvalues --- 0.05689 0.05893 0.06290 0.06555 0.06851 Eigenvalues --- 0.07401 0.08024 0.08118 0.09367 0.12305 Eigenvalues --- 0.14509 0.14878 0.15766 0.15974 0.15997 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16019 Eigenvalues --- 0.16048 0.16081 0.16142 0.16923 0.17163 Eigenvalues --- 0.18160 0.18722 0.19934 0.21825 0.22005 Eigenvalues --- 0.22637 0.22718 0.23372 0.23738 0.24141 Eigenvalues --- 0.24200 0.24586 0.24875 0.24972 0.25032 Eigenvalues --- 0.25115 0.25629 0.25779 0.26529 0.26924 Eigenvalues --- 0.27342 0.28485 0.29106 0.29642 0.30125 Eigenvalues --- 0.32236 0.32841 0.33597 0.34440 0.34502 Eigenvalues --- 0.34523 0.34538 0.34807 0.35005 0.35346 Eigenvalues --- 0.35391 0.35406 0.35432 0.35492 0.35553 Eigenvalues --- 0.35573 0.35632 0.35738 0.35995 0.36075 Eigenvalues --- 0.36287 0.41295 0.42052 0.42221 0.42379 Eigenvalues --- 0.42969 0.44093 0.44841 0.45498 0.46246 Eigenvalues --- 0.46604 0.47140 0.47285 0.47541 0.47763 Eigenvalues --- 0.47934 0.48674 0.49459 0.49560 0.52196 Eigenvalues --- 0.52981 0.54404 0.55816 0.56548 0.60594 Eigenvalues --- 0.64199 0.66336 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.31351786D-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: 0.73015 0.26985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 -0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 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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=-4.235257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716887 2.570067 2 9 0 -3.569142 -1.124064 1.740365 3 9 0 -7.011475 -1.113596 -1.428652 4 8 0 -0.871652 0.275455 -1.264313 5 7 0 -2.122071 2.042583 0.714948 6 7 0 1.547888 -1.021100 0.236544 7 7 0 -1.813706 2.737692 -0.402130 8 7 0 -3.474252 3.765172 0.724634 9 7 0 8.648139 0.957573 -1.666385 10 6 0 -1.559277 -0.214783 -0.140719 11 6 0 -0.888223 -1.566557 0.262668 12 6 0 -1.431731 0.804087 1.016689 13 6 0 -3.037259 -0.461094 -0.474551 14 6 0 -0.806520 -2.523749 -0.929637 15 6 0 0.476516 -1.386719 0.873039 16 6 0 -3.968857 -0.899545 0.467966 17 6 0 -3.518355 -0.256784 -1.770156 18 6 0 2.650207 -0.972065 1.061013 19 6 0 -5.304775 -1.125917 0.179645 20 6 0 -4.850679 -0.470440 -2.111017 21 6 0 -3.113233 2.666934 1.370273 22 6 0 2.403005 -1.318244 2.367217 23 6 0 -5.723123 -0.901910 -1.123832 24 6 0 3.945440 -0.566071 0.496037 25 6 0 -2.654866 3.758626 -0.352572 26 6 0 5.122830 -0.581139 1.259935 27 6 0 4.015331 -0.150230 -0.842193 28 6 0 6.332332 -0.190352 0.709831 29 6 0 5.219946 0.242288 -1.403919 30 6 0 6.388332 0.225258 -0.629192 31 6 0 7.633882 0.628811 -1.201117 32 1 0 -1.530539 -2.010862 1.029079 33 1 0 -0.372759 1.027407 1.169520 34 1 0 -1.852052 0.410562 1.942031 35 1 0 -0.151248 -2.114441 -1.699855 36 1 0 -1.797560 -2.688133 -1.360270 37 1 0 -0.407126 -3.488983 -0.607548 38 1 0 -1.065086 1.231424 -1.326212 39 1 0 -2.813443 0.072293 -2.525207 40 1 0 -5.990428 -1.464590 0.947107 41 1 0 -5.210738 -0.308446 -3.120714 42 1 0 -3.527654 2.296554 2.297614 43 1 0 3.086165 -1.357604 3.203579 44 1 0 -2.668040 4.520434 -1.120050 45 1 0 5.101812 -0.905713 2.294962 46 1 0 3.106862 -0.138802 -1.433691 47 1 0 7.236248 -0.206835 1.309291 48 1 0 5.262461 0.563319 -2.439342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081760 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720329 3.128546 4.804542 7 N 5.937186 4.752368 6.550035 2.773705 1.351343 8 N 7.162647 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853058 15.797777 9.552663 11.083565 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840941 12 C 3.678118 2.968165 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089023 6.382712 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230215 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655307 19 C 6.536400 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965108 3.836208 6.109229 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143079 5.873794 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637320 11.138142 5.197247 6.608154 25 C 7.079312 5.390450 6.623936 4.017910 2.090042 26 C 4.703976 8.722153 12.439990 6.560442 7.724605 27 C 4.975928 8.071071 11.084334 4.923616 6.700808 28 C 6.078851 9.998650 13.545578 7.484091 8.744310 29 C 6.293705 9.434061 12.306368 6.093288 7.850852 30 C 6.767361 10.324087 13.490237 7.287886 8.805473 31 C 8.192130 11.714633 14.750398 8.513106 10.042345 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279242 3.895068 7.443584 2.595741 2.072995 34 H 3.419285 2.311740 6.348559 3.355605 2.059644 35 H 4.382084 4.949541 6.938152 2.533827 5.195793 36 H 4.783439 3.898558 5.446903 3.106342 5.176051 37 H 3.817940 4.593896 7.066406 3.849430 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755505 5.457060 42 H 5.872042 3.465960 6.136057 4.881241 2.131899 43 H 2.446990 6.818258 11.112130 6.188155 6.699274 44 H 8.012779 6.391739 7.120601 4.611689 3.131301 45 H 4.435238 8.691415 12.674393 7.053076 7.960740 46 H 4.906618 7.457506 10.165185 4.003607 6.059442 47 H 6.777928 10.852814 14.536717 8.520216 9.643197 48 H 7.117245 9.915362 12.429120 6.252271 8.165113 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612479 10.687252 12.670910 0.000000 10 C 3.232174 2.974924 4.500668 10.387176 0.000000 11 C 2.496566 4.452530 5.943761 10.051600 1.562155 12 C 3.580232 2.428534 3.609047 10.431980 1.547241 13 C 4.673632 3.425574 4.414786 11.831382 1.535104 14 C 3.026743 5.382884 7.028793 10.102127 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930310 2.577881 17 C 5.502531 3.707319 4.733081 12.227388 2.548493 18 C 1.377410 5.985783 7.750069 6.865668 4.442678 19 C 6.853701 5.239608 5.250769 14.227880 3.868017 20 C 6.837831 4.736624 5.279761 13.581421 3.844575 21 C 6.050867 2.198907 1.324127 12.266747 3.605852 22 C 2.315013 6.473063 7.942377 7.775023 4.817369 23 C 7.398137 5.389907 5.500537 14.501214 4.333159 24 C 2.454108 6.699949 8.594403 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718785 4.127126 26 C 3.744476 7.867187 9.648150 4.833093 6.837149 27 C 2.830259 6.520078 8.595300 4.834193 5.618940 28 C 4.879042 8.727419 10.574285 3.510996 7.937351 29 C 4.215600 7.530132 9.619280 3.511841 6.911039 30 C 5.072751 8.581219 10.565719 2.592061 7.974756 31 C 6.467488 9.713016 11.701963 1.163303 9.292485 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959005 2.733402 4.160834 9.456418 2.160460 34 H 4.064226 3.303346 3.920077 11.116379 2.194224 35 H 2.798589 5.290657 7.175678 9.320279 2.832341 36 H 4.064583 5.509797 6.985934 11.067859 2.767949 37 H 3.259604 6.386872 7.987787 10.143511 3.502252 38 H 3.787309 1.919167 4.053385 9.723037 1.934201 39 H 5.276740 3.551237 4.963415 11.527756 2.709451 40 H 7.584708 6.076563 5.807844 15.066017 4.730801 41 H 7.580111 5.311260 5.864849 13.992367 4.714054 42 H 6.404371 3.228132 2.152663 12.874629 4.015817 43 H 3.358992 7.333575 8.684877 7.746751 5.836994 44 H 7.093870 2.103204 2.150176 11.876378 4.960919 45 H 4.108622 8.268802 9.891005 5.633874 7.126011 46 H 2.449191 5.792264 7.950500 5.653488 4.842562 47 H 5.845618 9.669584 11.438246 3.493412 8.914250 48 H 4.844460 7.677908 9.828162 3.495099 7.240526 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675767 4.451842 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437429 22 C 3.914456 4.586219 6.197324 4.756421 2.438978 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573363 7.050614 5.333496 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172386 6.703751 8.343255 6.612500 4.731478 27 C 5.222216 5.834093 7.069005 5.375081 4.122395 28 C 7.364124 7.833501 9.448032 7.687380 5.979007 29 C 6.584768 7.100688 8.339060 6.647872 5.508025 30 C 7.546805 8.012325 9.451813 7.707996 6.309100 31 C 8.921243 9.334598 10.751235 9.014029 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746535 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631541 5.712856 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940814 6.407420 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359831 6.873469 8.608854 6.922750 4.862777 46 H 4.569116 5.243303 6.226881 4.610488 3.714434 47 H 8.303692 8.731634 10.430325 8.664122 6.875785 48 H 7.047562 7.537527 8.590412 6.974362 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824830 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777039 4.309820 6.823137 4.539402 4.998121 22 C 6.662063 7.301168 1.373723 8.014507 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921369 7.806378 1.470258 9.272541 9.174835 25 C 4.909013 4.344960 7.247169 5.582475 5.079244 26 C 9.131668 9.162791 2.511227 10.497560 10.528364 27 C 8.125592 7.591370 2.482171 9.426585 8.962064 28 C 10.328405 10.158287 3.780537 11.686687 11.536697 29 C 9.446790 8.760201 3.762195 10.730770 10.120546 30 C 10.475700 9.983818 4.273636 11.798672 11.357604 31 C 11.821390 11.201807 5.702373 13.129906 12.565848 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123379 4.791470 4.169900 5.118117 35 H 4.555168 3.846198 4.095798 5.573916 4.995643 36 H 3.355000 3.006759 5.346973 4.136716 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709086 4.802747 7.097818 4.399689 5.370538 43 H 7.580681 8.340835 2.220200 8.922204 9.592991 44 H 5.795696 4.895660 7.950367 6.365757 5.536674 45 H 9.252836 9.552674 2.745433 10.621681 10.892850 46 H 7.366195 6.634805 2.669534 8.621652 7.993198 47 H 11.257977 11.186911 4.656071 12.625295 12.564306 48 H 9.788239 8.844383 4.629661 11.017218 10.171138 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076291 8.854079 0.000000 24 C 7.812905 2.538934 9.809072 0.000000 25 C 2.090476 7.665110 5.632906 7.936446 0.000000 26 C 8.854089 3.027680 11.109453 1.403571 9.051314 27 C 7.977960 3.776793 9.771481 1.403093 7.746638 28 C 9.890348 4.411200 12.214853 2.425722 9.873847 29 C 9.111363 4.959021 11.006289 2.426447 8.688074 30 C 10.011963 5.219550 12.173846 2.803581 9.712911 31 C 11.236836 6.624659 13.444652 4.232337 10.787683 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826411 6.132546 4.651838 3.870960 34 H 2.647395 4.612489 5.109530 6.054389 4.137541 35 H 6.407854 4.868183 5.731302 4.899209 6.525043 36 H 6.153341 5.780614 4.319322 6.397740 6.581118 37 H 7.009287 4.632296 5.934587 5.357812 7.592442 38 H 3.677857 5.671850 5.127317 5.626452 3.140402 39 H 4.690075 7.285652 3.373301 7.430877 4.281885 40 H 5.052406 8.513979 2.162603 9.986605 6.332229 41 H 5.781123 9.439605 2.145292 9.847988 5.544020 42 H 1.081150 6.945813 5.172674 8.202892 3.150063 43 H 7.615147 1.080629 9.825360 2.948841 8.472394 44 H 3.136140 8.483318 6.223774 8.498376 1.081456 45 H 9.005877 2.731110 11.351977 2.165337 9.430352 46 H 7.377259 4.041460 8.868313 2.147003 7.039621 47 H 10.741230 5.070964 13.204110 3.408790 10.785212 48 H 9.438782 5.900828 11.160668 3.409767 8.789121 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809164 6.141684 8.077185 7.520985 8.393963 33 H 5.726875 4.968818 6.830264 6.206236 7.042100 34 H 7.077973 6.518633 8.298407 7.825398 8.634203 35 H 6.239172 4.685520 7.179521 5.872945 7.027562 36 H 7.693939 6.363887 8.753249 7.604910 8.719584 37 H 6.521002 5.546212 7.618186 6.798569 7.744308 38 H 6.947219 5.287143 7.803123 6.362866 7.553255 39 H 8.816955 7.036634 9.704621 8.113047 9.396326 40 H 11.152706 10.249115 12.390739 11.580728 12.592618 41 H 11.227069 9.504580 12.162627 10.585361 11.875645 42 H 9.175443 8.528878 10.291991 9.718121 10.544347 43 H 2.920386 4.323121 4.256626 5.323694 5.300933 44 H 9.611869 8.158416 10.322144 8.977942 10.035306 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359731 3.254421 0.000000 34 H 9.995497 2.607709 1.779207 0.000000 35 H 8.269367 3.059453 4.260703 4.746758 0.000000 36 H 9.998977 2.497796 4.715414 4.528804 1.776171 37 H 9.053528 2.474963 4.853548 4.877972 1.774253 38 H 8.720713 4.034410 2.598004 3.460426 3.488484 39 H 10.545593 4.314896 4.529922 4.582021 3.542639 40 H 13.950592 4.493968 6.149611 4.651046 6.443969 41 H 13.021043 5.801972 6.602776 6.117935 5.556878 42 H 11.815345 4.914416 3.582833 2.547754 6.843738 43 H 6.635430 5.144817 4.667958 5.394803 5.924298 44 H 11.012761 6.969254 4.765678 5.189723 7.119830 45 H 4.581344 6.841921 5.913924 7.086139 6.709264 46 H 4.597524 5.574525 4.499391 6.023963 3.819591 47 H 2.675550 8.954863 7.709726 9.131195 8.201769 48 H 2.676029 8.049919 6.707829 8.356797 6.084856 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163708 4.706428 2.416180 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420315 7.186800 4.508975 5.358828 4.694181 43 H 6.815408 5.592007 6.667456 8.346794 9.353484 44 H 7.264907 8.338174 3.664635 4.667073 7.150658 45 H 8.008688 6.741383 7.463973 9.318894 11.187799 46 H 5.527914 4.924870 4.392519 6.023785 9.496663 47 H 9.741308 8.536272 8.827605 10.759999 13.291279 48 H 7.847307 7.205611 6.459355 8.091273 11.925098 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610272 0.000000 44 H 5.812577 4.167134 9.292792 0.000000 45 H 11.663403 9.204466 2.256684 10.073529 0.000000 46 H 8.488657 7.991896 4.794808 7.426731 4.297771 47 H 13.212219 11.095284 4.704868 11.240270 2.452712 48 H 10.531483 10.134543 6.345767 8.960587 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794935782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000003066 -0.000002134 2 9 0.000000393 -0.000002204 -0.000000503 3 9 -0.000000272 0.000001476 0.000000254 4 8 -0.000000289 0.000001463 0.000000621 5 7 0.000000125 -0.000000959 0.000002965 6 7 0.000000058 -0.000000269 -0.000001437 7 7 -0.000000181 0.000000397 0.000003786 8 7 0.000000048 -0.000000959 0.000005304 9 7 -0.000000414 0.000002206 -0.000000556 10 6 -0.000000011 0.000000099 0.000000182 11 6 0.000000119 -0.000000371 -0.000001562 12 6 0.000000187 -0.000001269 0.000001371 13 6 -0.000000090 0.000000453 0.000000191 14 6 -0.000000120 0.000001064 -0.000002736 15 6 0.000000186 -0.000001063 -0.000001642 16 6 0.000000143 -0.000000700 -0.000000108 17 6 -0.000000359 0.000001986 0.000000546 18 6 0.000000287 -0.000001220 -0.000001597 19 6 0.000000079 -0.000000394 -0.000000110 20 6 -0.000000423 0.000002357 0.000000563 21 6 0.000000219 -0.000001754 0.000003949 22 6 0.000000546 -0.000002780 -0.000001971 23 6 -0.000000216 0.000001152 0.000000226 24 6 0.000000123 -0.000000501 -0.000001408 25 6 -0.000000191 0.000000308 0.000005174 26 6 0.000000260 -0.000001396 -0.000001671 27 6 -0.000000184 0.000001095 -0.000000892 28 6 0.000000151 -0.000000732 -0.000001359 29 6 -0.000000402 0.000001812 -0.000000755 30 6 -0.000000208 0.000000890 -0.000000936 31 6 -0.000000064 0.000001695 -0.000000847 32 1 0.000000283 -0.000001298 -0.000001977 33 1 0.000000214 -0.000001433 0.000001413 34 1 0.000000400 -0.000002396 0.000000983 35 1 -0.000000296 0.000001999 -0.000002389 36 1 -0.000000207 0.000001546 -0.000002727 37 1 -0.000000025 0.000000687 -0.000003977 38 1 -0.000000311 0.000001525 0.000001795 39 1 -0.000000530 0.000002909 0.000000786 40 1 0.000000241 -0.000001330 -0.000000378 41 1 -0.000000648 0.000003549 0.000000837 42 1 0.000000414 -0.000002878 0.000003608 43 1 0.000000715 -0.000003762 -0.000002167 44 1 -0.000000365 0.000001231 0.000006072 45 1 0.000000520 -0.000002634 -0.000002063 46 1 -0.000000293 0.000001796 -0.000000713 47 1 0.000000308 -0.000001393 -0.000001673 48 1 -0.000000517 0.000003066 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000026 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 22 118 DE= -1.00D-11 DEPred=-4.24D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00242 0.00313 0.00344 0.00506 Eigenvalues --- 0.00569 0.00937 0.01267 0.01449 0.01491 Eigenvalues --- 0.01803 0.01882 0.01969 0.02055 0.02067 Eigenvalues --- 0.02124 0.02133 0.02156 0.02162 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02298 0.02469 Eigenvalues --- 0.02505 0.02649 0.02887 0.03847 0.04827 Eigenvalues --- 0.04884 0.04941 0.05490 0.05593 0.05622 Eigenvalues --- 0.05687 0.05888 0.06279 0.06555 0.06846 Eigenvalues --- 0.07387 0.08012 0.08125 0.09363 0.12323 Eigenvalues --- 0.14291 0.14889 0.15738 0.15975 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16020 Eigenvalues --- 0.16050 0.16080 0.16142 0.16930 0.17165 Eigenvalues --- 0.18129 0.18713 0.19964 0.21614 0.21996 Eigenvalues --- 0.22598 0.22717 0.23370 0.23742 0.24124 Eigenvalues --- 0.24151 0.24577 0.24849 0.24971 0.25029 Eigenvalues --- 0.25119 0.25627 0.25773 0.26542 0.26928 Eigenvalues --- 0.27364 0.28451 0.29123 0.29612 0.30106 Eigenvalues --- 0.32198 0.32788 0.33547 0.34440 0.34497 Eigenvalues --- 0.34524 0.34536 0.34809 0.34986 0.35332 Eigenvalues --- 0.35393 0.35406 0.35435 0.35488 0.35546 Eigenvalues --- 0.35573 0.35630 0.35730 0.35995 0.36072 Eigenvalues --- 0.36288 0.41240 0.41995 0.42164 0.42378 Eigenvalues --- 0.42976 0.44010 0.44834 0.45483 0.46254 Eigenvalues --- 0.46602 0.47026 0.47266 0.47541 0.47750 Eigenvalues --- 0.47922 0.48683 0.49237 0.49563 0.52179 Eigenvalues --- 0.53015 0.54340 0.55861 0.56528 0.60632 Eigenvalues --- 0.64175 0.66382 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.48920356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35505 0.64495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 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3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.002310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716883 2.570070 2 9 0 -3.569142 -1.124062 1.740366 3 9 0 -7.011474 -1.113598 -1.428653 4 8 0 -0.871652 0.275453 -1.264313 5 7 0 -2.122072 2.042583 0.714946 6 7 0 1.547888 -1.021099 0.236545 7 7 0 -1.813707 2.737691 -0.402133 8 7 0 -3.474254 3.765173 0.724629 9 7 0 8.648139 0.957573 -1.666386 10 6 0 -1.559277 -0.214783 -0.140719 11 6 0 -0.888223 -1.566556 0.262670 12 6 0 -1.431731 0.804088 1.016688 13 6 0 -3.037259 -0.461095 -0.474551 14 6 0 -0.806520 -2.523750 -0.929633 15 6 0 0.476516 -1.386717 0.873041 16 6 0 -3.968857 -0.899545 0.467966 17 6 0 -3.518354 -0.256787 -1.770156 18 6 0 2.650207 -0.972064 1.061014 19 6 0 -5.304775 -1.125917 0.179645 20 6 0 -4.850678 -0.470443 -2.111017 21 6 0 -3.113235 2.666935 1.370270 22 6 0 2.403005 -1.318240 2.367218 23 6 0 -5.723122 -0.901912 -1.123833 24 6 0 3.945441 -0.566071 0.496037 25 6 0 -2.654867 3.758625 -0.352577 26 6 0 5.122833 -0.581153 1.259931 27 6 0 4.015328 -0.150215 -0.842189 28 6 0 6.332335 -0.190366 0.709826 29 6 0 5.219943 0.242302 -1.403915 30 6 0 6.388332 0.225258 -0.629192 31 6 0 7.633882 0.628811 -1.201118 32 1 0 -1.530538 -2.010861 1.029082 33 1 0 -0.372760 1.027409 1.169520 34 1 0 -1.852053 0.410564 1.942031 35 1 0 -0.151248 -2.114443 -1.699852 36 1 0 -1.797560 -2.688134 -1.360266 37 1 0 -0.407126 -3.488983 -0.607543 38 1 0 -1.065086 1.231423 -1.326213 39 1 0 -2.813442 0.072290 -2.525207 40 1 0 -5.990428 -1.464589 0.947107 41 1 0 -5.210736 -0.308450 -3.120715 42 1 0 -3.527656 2.296556 2.297611 43 1 0 3.086166 -1.357598 3.203581 44 1 0 -2.668040 4.520433 -1.120055 45 1 0 5.101817 -0.905740 2.294954 46 1 0 3.106857 -0.138777 -1.433683 47 1 0 7.236253 -0.206861 1.309283 48 1 0 5.262456 0.563344 -2.439334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081760 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334424 8.720328 3.128546 4.804542 7 N 5.937186 4.752368 6.550035 2.773705 1.351343 8 N 7.162647 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853059 15.797776 9.552663 11.083566 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678118 2.968165 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089022 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258189 9.978304 4.400788 5.655308 19 C 6.536401 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965108 3.836207 6.109229 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143079 5.873795 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637321 11.138142 5.197247 6.608155 25 C 7.079312 5.390450 6.623936 4.017910 2.090042 26 C 4.703976 8.722156 12.439991 6.560444 7.724613 27 C 4.975928 8.071070 11.084332 4.923612 6.700800 28 C 6.078851 9.998653 13.545579 7.484093 8.744318 29 C 6.293705 9.434060 12.306366 6.093285 7.850846 30 C 6.767361 10.324087 13.490237 7.287885 8.805474 31 C 8.192130 11.714634 14.750397 8.513105 10.042345 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279242 3.895068 7.443584 2.595741 2.072995 34 H 3.419285 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949541 6.938151 2.533827 5.195793 36 H 4.783439 3.898557 5.446902 3.106343 5.176051 37 H 3.817940 4.593896 7.066406 3.849430 5.940391 38 H 5.212324 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755505 5.457060 42 H 5.872042 3.465960 6.136056 4.881241 2.131899 43 H 2.446990 6.818259 11.112131 6.188154 6.699274 44 H 8.012779 6.391739 7.120601 4.611689 3.131301 45 H 4.435238 8.691419 12.674395 7.053080 7.960755 46 H 4.906617 7.457503 10.165182 4.003599 6.059426 47 H 6.777928 10.852818 14.536719 8.520220 9.643209 48 H 7.117245 9.915360 12.429117 6.252266 8.165101 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687252 12.670910 0.000000 10 C 3.232175 2.974924 4.500667 10.387176 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431981 1.547241 13 C 4.673632 3.425574 4.414786 11.831382 1.535104 14 C 3.026742 5.382884 7.028793 10.102128 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316391 4.697882 12.930310 2.577881 17 C 5.502530 3.707319 4.733081 12.227387 2.548493 18 C 1.377410 5.985784 7.750070 6.865668 4.442679 19 C 6.853701 5.239608 5.250769 14.227880 3.868017 20 C 6.837830 4.736624 5.279761 13.581420 3.844575 21 C 6.050867 2.198907 1.324127 12.266748 3.605852 22 C 2.315013 6.473063 7.942378 7.775023 4.817369 23 C 7.398137 5.389907 5.500536 14.501214 4.333159 24 C 2.454108 6.699950 8.594405 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718785 4.127126 26 C 3.744476 7.867195 9.648160 4.833093 6.837152 27 C 2.830259 6.520069 8.595291 4.834193 5.618937 28 C 4.879041 8.727426 10.574294 3.510996 7.937353 29 C 4.215600 7.530124 9.619271 3.511841 6.911036 30 C 5.072751 8.581219 10.565720 2.592061 7.974756 31 C 6.467488 9.713016 11.701964 1.163303 9.292485 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959006 2.733402 4.160835 9.456419 2.160460 34 H 4.064227 3.303346 3.920077 11.116380 2.194224 35 H 2.798589 5.290657 7.175678 9.320279 2.832341 36 H 4.064583 5.509797 6.985933 11.067859 2.767949 37 H 3.259604 6.386872 7.987787 10.143511 3.502252 38 H 3.787309 1.919167 4.053385 9.723037 1.934201 39 H 5.276740 3.551237 4.963415 11.527755 2.709451 40 H 7.584708 6.076563 5.807843 15.066017 4.730801 41 H 7.580111 5.311260 5.864848 13.992366 4.714054 42 H 6.404372 3.228132 2.152663 12.874631 4.015817 43 H 3.358992 7.333574 8.684877 7.746750 5.836994 44 H 7.093870 2.103204 2.150176 11.876378 4.960919 45 H 4.108621 8.268817 9.891024 5.633875 7.126016 46 H 2.449192 5.792246 7.950481 5.653489 4.842556 47 H 5.845617 9.669597 11.438262 3.493412 8.914254 48 H 4.844461 7.677893 9.828146 3.495099 7.240522 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451843 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586220 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573364 7.050614 5.333495 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172385 6.703758 8.343257 6.612496 4.731478 27 C 5.222217 5.834087 7.069002 5.375085 4.122396 28 C 7.364123 7.833507 9.448034 7.687377 5.979007 29 C 6.584768 7.100683 8.339057 6.647875 5.508025 30 C 7.546806 8.012326 9.451813 7.707996 6.309100 31 C 8.921244 9.334599 10.751235 9.014030 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187727 3.544571 1.090940 2.746535 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631541 5.712856 3.427753 5.394952 7.032609 42 H 5.102080 2.874217 3.940813 6.407420 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359830 6.873480 8.608857 6.922743 4.862776 46 H 4.569117 5.243291 6.226876 4.610497 3.714435 47 H 8.303691 8.731643 10.430328 8.664117 6.875785 48 H 7.047563 7.537518 8.590408 6.974368 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777038 4.309820 6.823138 4.539401 4.998121 22 C 6.662063 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921369 7.806377 1.470258 9.272541 9.174834 25 C 4.909012 4.344960 7.247170 5.582475 5.079244 26 C 9.131670 9.162792 2.511227 10.497561 10.528365 27 C 8.125590 7.591367 2.482171 9.426583 8.962061 28 C 10.328407 10.158288 3.780536 11.686689 11.536698 29 C 9.446788 8.760198 3.762195 10.730768 10.120544 30 C 10.475701 9.983817 4.273635 11.798672 11.357604 31 C 11.821390 11.201806 5.702373 13.129906 12.565847 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749542 34 H 2.893114 4.123379 4.791471 4.169901 5.118118 35 H 4.555167 3.846197 4.095798 5.573916 4.995642 36 H 3.354999 3.006758 5.346973 4.136715 3.847507 37 H 4.532972 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709086 4.802747 7.097819 4.399688 5.370538 43 H 7.580682 8.340835 2.220200 8.922205 9.592991 44 H 5.795696 4.895660 7.950367 6.365757 5.536674 45 H 9.252840 9.552676 2.745433 10.621684 10.892852 46 H 7.366191 6.634800 2.669534 8.621649 7.993194 47 H 11.257980 11.186913 4.656071 12.625297 12.564308 48 H 9.788236 8.844379 4.629661 11.017215 10.171135 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076291 8.854079 0.000000 24 C 7.812907 2.538934 9.809071 0.000000 25 C 2.090476 7.665110 5.632906 7.936447 0.000000 26 C 8.854099 3.027680 11.109454 1.403571 9.051324 27 C 7.977952 3.776792 9.771479 1.403093 7.746629 28 C 9.890357 4.411200 12.214854 2.425722 9.873856 29 C 9.111356 4.959020 11.006287 2.426447 8.688065 30 C 10.011964 5.219549 12.173846 2.803580 9.712912 31 C 11.236837 6.624659 13.444652 4.232337 10.787683 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826411 6.132546 4.651840 3.870960 34 H 2.647395 4.612490 5.109530 6.054390 4.137541 35 H 6.407854 4.868183 5.731301 4.899209 6.525043 36 H 6.153340 5.780614 4.319321 6.397739 6.581118 37 H 7.009287 4.632296 5.934586 5.357811 7.592442 38 H 3.677857 5.671849 5.127317 5.626452 3.140402 39 H 4.690075 7.285652 3.373301 7.430876 4.281885 40 H 5.052406 8.513980 2.162603 9.986606 6.332228 41 H 5.781123 9.439605 2.145292 9.847987 5.544020 42 H 1.081150 6.945814 5.172673 8.202894 3.150063 43 H 7.615147 1.080629 9.825361 2.948840 8.472393 44 H 3.136140 8.483318 6.223774 8.498377 1.081456 45 H 9.005894 2.731111 11.351979 2.165337 9.430370 46 H 7.377243 4.041459 8.868310 2.147003 7.039602 47 H 10.741244 5.070964 13.204112 3.408790 10.785226 48 H 9.438769 5.900827 11.160665 3.409767 8.789105 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141685 8.077184 7.520986 8.393963 33 H 5.726883 4.968812 6.830271 6.206230 7.042101 34 H 7.077979 6.518628 8.298413 7.825394 8.634204 35 H 6.239168 4.685524 7.179518 5.872948 7.027562 36 H 7.693935 6.363891 8.753246 7.604914 8.719584 37 H 6.520995 5.546218 7.618180 6.798574 7.744308 38 H 6.947224 5.287137 7.803127 6.362861 7.553255 39 H 8.816956 7.036631 9.704621 8.113044 9.396325 40 H 11.152708 10.249114 12.390741 11.580726 12.592618 41 H 11.227069 9.504578 12.162627 10.585358 11.875644 42 H 9.175453 8.528871 10.292000 9.718114 10.544348 43 H 2.920386 4.323120 4.256626 5.323693 5.300933 44 H 9.611879 8.158406 10.322154 8.977932 10.035306 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359732 3.254421 0.000000 34 H 9.995498 2.607709 1.779207 0.000000 35 H 8.269367 3.059453 4.260704 4.746758 0.000000 36 H 9.998977 2.497796 4.715414 4.528804 1.776171 37 H 9.053528 2.474964 4.853548 4.877972 1.774253 38 H 8.720713 4.034410 2.598004 3.460426 3.488484 39 H 10.545592 4.314897 4.529922 4.582021 3.542639 40 H 13.950593 4.493968 6.149611 4.651046 6.443969 41 H 13.021042 5.801972 6.602776 6.117936 5.556877 42 H 11.815346 4.914416 3.582833 2.547754 6.843738 43 H 6.635429 5.144818 4.667957 5.394804 5.924298 44 H 11.012761 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841919 5.913938 7.086150 6.709257 46 H 4.597525 5.574527 4.499377 6.023953 3.819601 47 H 2.675550 8.954862 7.709736 9.131204 8.201764 48 H 2.676029 8.049920 6.707819 8.356789 6.084863 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358828 4.694180 43 H 6.815409 5.592008 6.667455 8.346793 9.353485 44 H 7.264907 8.338174 3.664635 4.667073 7.150658 45 H 8.008681 6.741371 7.463981 9.318896 11.187802 46 H 5.527922 4.924883 4.392506 6.023780 9.496660 47 H 9.741303 8.536263 8.827612 10.760001 13.291281 48 H 7.847313 7.205621 6.459346 8.091269 11.925095 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485037 7.610273 0.000000 44 H 5.812577 4.167134 9.292791 0.000000 45 H 11.663404 9.204483 2.256686 10.073546 0.000000 46 H 8.488653 7.991881 4.794806 7.426711 4.297771 47 H 13.212220 11.095297 4.704869 11.240286 2.452712 48 H 10.531479 10.134531 6.345766 8.960570 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794977817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2799 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1624 963. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000583 -0.000003081 -0.000002090 2 9 0.000000392 -0.000002202 -0.000000519 3 9 -0.000000277 0.000001476 0.000000254 4 8 -0.000000273 0.000001465 0.000000617 5 7 0.000000157 -0.000000990 0.000002963 6 7 0.000000119 -0.000000258 -0.000001409 7 7 -0.000000204 0.000000410 0.000003793 8 7 0.000000072 -0.000000936 0.000005253 9 7 -0.000000362 0.000002225 -0.000000579 10 6 -0.000000012 0.000000102 0.000000169 11 6 0.000000091 -0.000000363 -0.000001563 12 6 0.000000178 -0.000001256 0.000001369 13 6 -0.000000097 0.000000448 0.000000200 14 6 -0.000000121 0.000001054 -0.000002736 15 6 0.000000227 -0.000001055 -0.000001667 16 6 0.000000137 -0.000000709 -0.000000082 17 6 -0.000000369 0.000001987 0.000000533 18 6 0.000000222 -0.000001220 -0.000001627 19 6 0.000000091 -0.000000392 -0.000000106 20 6 -0.000000430 0.000002356 0.000000564 21 6 0.000000220 -0.000001764 0.000003951 22 6 0.000000565 -0.000002773 -0.000002004 23 6 -0.000000206 0.000001157 0.000000216 24 6 0.000000105 -0.000000508 -0.000001404 25 6 -0.000000212 0.000000327 0.000005188 26 6 0.000000293 -0.000001382 -0.000001681 27 6 -0.000000161 0.000001102 -0.000000911 28 6 0.000000164 -0.000000695 -0.000001459 29 6 -0.000000313 0.000001805 -0.000000700 30 6 -0.000000149 0.000000905 -0.000000959 31 6 -0.000000285 0.000001622 -0.000000746 32 1 0.000000277 -0.000001299 -0.000001974 33 1 0.000000221 -0.000001435 0.000001413 34 1 0.000000397 -0.000002404 0.000000992 35 1 -0.000000289 0.000002006 -0.000002394 36 1 -0.000000212 0.000001547 -0.000002727 37 1 -0.000000025 0.000000688 -0.000003974 38 1 -0.000000313 0.000001519 0.000001803 39 1 -0.000000529 0.000002909 0.000000787 40 1 0.000000239 -0.000001331 -0.000000378 41 1 -0.000000646 0.000003550 0.000000840 42 1 0.000000408 -0.000002884 0.000003622 43 1 0.000000713 -0.000003763 -0.000002163 44 1 -0.000000363 0.000001219 0.000006084 45 1 0.000000515 -0.000002620 -0.000002047 46 1 -0.000000290 0.000001778 -0.000000713 47 1 0.000000280 -0.000001378 -0.000001671 48 1 -0.000000526 0.000003042 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000010 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 22 119 DE= 5.46D-12 DEPred=-5.00D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00048 0.00210 0.00318 0.00346 0.00506 Eigenvalues --- 0.00570 0.00937 0.01268 0.01438 0.01492 Eigenvalues --- 0.01803 0.01881 0.01969 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02157 0.02161 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04830 Eigenvalues --- 0.04910 0.04959 0.05490 0.05593 0.05641 Eigenvalues --- 0.05688 0.05882 0.06282 0.06554 0.06835 Eigenvalues --- 0.07386 0.08021 0.08121 0.09371 0.12324 Eigenvalues --- 0.14463 0.14902 0.15761 0.15974 0.15999 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16020 Eigenvalues --- 0.16050 0.16080 0.16142 0.16928 0.17162 Eigenvalues --- 0.18142 0.18717 0.19858 0.21774 0.22002 Eigenvalues --- 0.22630 0.22718 0.23379 0.23742 0.24131 Eigenvalues --- 0.24176 0.24579 0.24856 0.24973 0.25031 Eigenvalues --- 0.25120 0.25628 0.25779 0.26550 0.26926 Eigenvalues --- 0.27367 0.28468 0.29105 0.29621 0.30151 Eigenvalues --- 0.32237 0.32829 0.33572 0.34440 0.34501 Eigenvalues --- 0.34524 0.34535 0.34809 0.34972 0.35319 Eigenvalues --- 0.35392 0.35404 0.35435 0.35491 0.35551 Eigenvalues --- 0.35573 0.35633 0.35738 0.35996 0.36064 Eigenvalues --- 0.36282 0.41281 0.42050 0.42204 0.42376 Eigenvalues --- 0.42977 0.44061 0.44820 0.45488 0.46237 Eigenvalues --- 0.46604 0.47139 0.47264 0.47537 0.47748 Eigenvalues --- 0.47913 0.48692 0.49341 0.49563 0.52201 Eigenvalues --- 0.53015 0.54362 0.55863 0.56546 0.60666 Eigenvalues --- 0.64186 0.66302 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.43591198D-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= 4.77528392D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98309 D11 1.10346 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-0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 0.00000 0.00000 1.24953 D32 -2.98549 0.00000 0.00000 0.00000 0.00000 -2.98549 D33 -2.99048 0.00000 0.00000 0.00000 0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 0.00000 0.00000 -0.82067 D35 1.22749 0.00000 0.00000 0.00000 0.00000 1.22749 D36 1.17589 0.00000 0.00000 0.00000 0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 0.00000 0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 0.00000 0.00000 -0.88932 D39 1.15859 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.94253 D67 -0.10431 0.00000 0.00000 0.00001 0.00001 -0.10430 D68 3.00578 0.00000 0.00000 0.00000 0.00000 3.00579 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13772 D87 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06633 0.00000 0.00000 0.00003 0.00003 -3.06631 D90 0.07581 0.00000 0.00000 0.00003 0.00003 0.07583 D91 0.07829 0.00000 0.00000 0.00003 0.00003 0.07832 D92 -3.06275 0.00000 0.00000 0.00003 0.00003 -3.06272 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D102 0.00960 0.00000 0.00000 0.00000 0.00000 0.00960 D103 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D104 -3.13253 -0.00000 0.00000 0.00000 0.00000 -3.13253 D105 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 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=-9.744510D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716889 2.570071 2 9 0 -3.569142 -1.124055 1.740370 3 9 0 -7.011476 -1.113599 -1.428646 4 8 0 -0.871652 0.275444 -1.264317 5 7 0 -2.122066 2.042585 0.714936 6 7 0 1.547887 -1.021101 0.236548 7 7 0 -1.813701 2.737687 -0.402146 8 7 0 -3.474242 3.765179 0.724614 9 7 0 8.648132 0.957592 -1.666379 10 6 0 -1.559277 -0.214786 -0.140720 11 6 0 -0.888225 -1.566559 0.262673 12 6 0 -1.431728 0.804089 1.016682 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806523 -2.523757 -0.929627 15 6 0 0.476514 -1.386720 0.873044 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518356 -0.256794 -1.770156 18 6 0 2.650206 -0.972067 1.061015 19 6 0 -5.304776 -1.125914 0.179651 20 6 0 -4.850680 -0.470450 -2.111015 21 6 0 -3.113226 2.666942 1.370259 22 6 0 2.403005 -1.318245 2.367219 23 6 0 -5.723124 -0.901913 -1.123828 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654858 3.758623 -0.352593 26 6 0 5.122836 -0.581183 1.259923 27 6 0 4.015320 -0.150182 -0.842177 28 6 0 6.332338 -0.190391 0.709820 29 6 0 5.219934 0.242340 -1.403902 30 6 0 6.388328 0.225267 -0.629188 31 6 0 7.633877 0.628826 -1.201112 32 1 0 -1.530541 -2.010860 1.029087 33 1 0 -0.372756 1.027408 1.169513 34 1 0 -1.852050 0.410569 1.942027 35 1 0 -0.151250 -2.114454 -1.699847 36 1 0 -1.797562 -2.688141 -1.360259 37 1 0 -0.407130 -3.488990 -0.607533 38 1 0 -1.065085 1.231414 -1.326221 39 1 0 -2.813444 0.072278 -2.525209 40 1 0 -5.990429 -1.464581 0.947115 41 1 0 -5.210739 -0.308461 -3.120713 42 1 0 -3.527646 2.296569 2.297603 43 1 0 3.086166 -1.357601 3.203582 44 1 0 -2.668030 4.520428 -1.120075 45 1 0 5.101826 -0.905799 2.294937 46 1 0 3.106844 -0.138722 -1.433664 47 1 0 7.236260 -0.206909 1.309269 48 1 0 5.262441 0.563409 -2.439313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334422 8.720328 3.128545 4.804537 7 N 5.937192 4.752368 6.550036 2.773704 1.351343 8 N 7.162653 4.994534 6.399299 4.786185 2.189932 9 N 9.353060 12.853053 15.797775 9.552658 11.083549 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840940 12 C 3.678124 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914321 4.089023 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024674 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258187 9.978303 4.400788 5.655305 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836210 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143081 5.873797 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637318 11.138141 5.197246 6.608148 25 C 7.079318 5.390451 6.623939 4.017910 2.090042 26 C 4.703976 8.722157 12.439992 6.560449 7.724622 27 C 4.975927 8.071061 11.084329 4.923602 6.700771 28 C 6.078851 9.998653 13.545579 7.484096 8.744321 29 C 6.293704 9.434052 12.306363 6.093275 7.850817 30 C 6.767361 10.324083 13.490235 7.287881 8.805460 31 C 8.192129 11.714629 14.750396 8.513101 10.042329 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279248 3.895067 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348559 3.355605 2.059644 35 H 4.382081 4.949542 6.938153 2.533827 5.195793 36 H 4.783437 3.898559 5.446903 3.106341 5.176051 37 H 3.817935 4.593896 7.066406 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465963 6.136061 4.881242 2.131899 43 H 2.446990 6.818259 11.112130 6.188156 6.699276 44 H 8.012785 6.391740 7.120604 4.611688 3.131301 45 H 4.435237 8.691424 12.674397 7.053089 7.960778 46 H 4.906617 7.457491 10.165177 4.003579 6.059380 47 H 6.777928 10.852820 14.536721 8.520226 9.643222 48 H 7.117244 9.915348 12.429113 6.252250 8.165059 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954744 2.254490 0.000000 9 N 7.612480 10.687234 12.670886 0.000000 10 C 3.232172 2.974924 4.500668 10.387170 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580228 2.428534 3.609047 10.431968 1.547241 13 C 4.673631 3.425575 4.414789 11.831378 1.535104 14 C 3.026744 5.382884 7.028794 10.102133 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316391 4.697885 12.930306 2.577881 17 C 5.502530 3.707319 4.733084 12.227384 2.548493 18 C 1.377410 5.985781 7.750066 6.865668 4.442678 19 C 6.853700 5.239609 5.250773 14.227876 3.868017 20 C 6.837830 4.736625 5.279765 13.581419 3.844575 21 C 6.050862 2.198907 1.324127 12.266727 3.605853 22 C 2.315013 6.473065 7.942379 7.775022 4.817371 23 C 7.398136 5.389908 5.500541 14.501211 4.333159 24 C 2.454108 6.699943 8.594396 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718762 4.127126 26 C 3.744475 7.867205 9.648170 4.833093 6.837155 27 C 2.830260 6.520038 8.595256 4.834193 5.618927 28 C 4.879041 8.727431 10.574297 3.510996 7.937354 29 C 4.215601 7.530092 9.619234 3.511841 6.911027 30 C 5.072751 8.581205 10.565702 2.592061 7.974752 31 C 6.467488 9.713000 11.701942 1.163303 9.292480 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.959000 2.733402 4.160834 9.456405 2.160460 34 H 4.064223 3.303346 3.920077 11.116369 2.194224 35 H 2.798590 5.290656 7.175679 9.320285 2.832341 36 H 4.064584 5.509796 6.985935 11.067864 2.767949 37 H 3.259607 6.386872 7.987788 10.143521 3.502252 38 H 3.787306 1.919167 4.053385 9.723028 1.934201 39 H 5.276739 3.551237 4.963418 11.527753 2.709451 40 H 7.584707 6.076564 5.807847 15.066013 4.730802 41 H 7.580110 5.311261 5.864853 13.992365 4.714054 42 H 6.404366 3.228132 2.152663 12.874610 4.015818 43 H 3.358992 7.333577 8.684878 7.746748 5.836996 44 H 7.093865 2.103204 2.150176 11.876354 4.960919 45 H 4.108619 8.268843 9.891051 5.633875 7.126024 46 H 2.449194 5.792195 7.950428 5.653489 4.842538 47 H 5.845617 9.669611 11.438276 3.493412 8.914258 48 H 4.844462 7.677846 9.828092 3.495099 7.240507 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490295 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451840 5.913232 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586222 6.197325 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573359 7.050612 5.333497 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172384 6.703765 8.343260 6.612490 4.731477 27 C 5.222218 5.834066 7.068995 5.375097 4.122396 28 C 7.364122 7.833510 9.448035 7.687374 5.979006 29 C 6.584769 7.100662 8.339050 6.647887 5.508026 30 C 7.546806 8.012316 9.451810 7.708001 6.309100 31 C 8.921244 9.334587 10.751231 9.014035 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148917 5.092491 3.427728 5.613991 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940816 6.407422 5.623992 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359827 6.873498 8.608863 6.922729 4.862774 46 H 4.569120 5.243256 6.226864 4.610519 3.714436 47 H 8.303690 8.731652 10.430332 8.664110 6.875784 48 H 7.047565 7.537488 8.590398 6.974386 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309823 6.823134 4.539405 4.998124 22 C 6.662063 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806377 1.470258 9.272540 9.174834 25 C 4.909014 4.344961 7.247166 5.582477 5.079246 26 C 9.131672 9.162795 2.511226 10.497562 10.528367 27 C 8.125583 7.591362 2.482171 9.426578 8.962057 28 C 10.328407 10.158290 3.780536 11.686689 11.536699 29 C 9.446781 8.760193 3.762194 10.730763 10.120540 30 C 10.475697 9.983816 4.273635 11.798669 11.357602 31 C 11.821386 11.201804 5.702373 13.129903 12.565846 32 H 2.737748 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626013 5.471877 5.749543 34 H 2.893114 4.123378 4.791468 4.169900 5.118117 35 H 4.555169 3.846199 4.095798 5.573917 4.995643 36 H 3.355001 3.006758 5.346973 4.136717 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802750 7.097815 4.399693 5.370542 43 H 7.580682 8.340836 2.220200 8.922205 9.592992 44 H 5.795697 4.895662 7.950364 6.365759 5.536676 45 H 9.252844 9.552681 2.745432 10.621687 10.892856 46 H 7.366180 6.634790 2.669534 8.621641 7.993187 47 H 11.257982 11.186917 4.656071 12.625300 12.564311 48 H 9.788226 8.844370 4.629661 11.017207 10.171128 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812898 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632909 7.936439 0.000000 26 C 8.854107 3.027680 11.109455 1.403571 9.051334 27 C 7.977921 3.776791 9.771475 1.403093 7.746594 28 C 9.890359 4.411200 12.214855 2.425722 9.873860 29 C 9.111323 4.959019 11.006283 2.426447 8.688028 30 C 10.011947 5.219549 12.173844 2.803580 9.712894 31 C 11.236818 6.624658 13.444650 4.232337 10.787663 32 H 4.950063 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826413 6.132547 4.651833 3.870960 34 H 2.647395 4.612492 5.109529 6.054385 4.137541 35 H 6.407855 4.868182 5.731303 4.899210 6.525043 36 H 6.153343 5.780613 4.319322 6.397741 6.581119 37 H 7.009288 4.632294 5.934587 5.357815 7.592442 38 H 3.677857 5.671852 5.127317 5.626449 3.140401 39 H 4.690077 7.285653 3.373301 7.430876 4.281886 40 H 5.052409 8.513980 2.162603 9.986604 6.332231 41 H 5.781126 9.439606 2.145292 9.847987 5.544023 42 H 1.081150 6.945815 5.172678 8.202885 3.150063 43 H 7.615148 1.080629 9.825361 2.948840 8.472395 44 H 3.136140 8.483320 6.223777 8.498369 1.081456 45 H 9.005919 2.731111 11.351983 2.165336 9.430397 46 H 7.377195 4.041458 8.868303 2.147003 7.039547 47 H 10.741257 5.070964 13.204114 3.408790 10.785242 48 H 9.438723 5.900826 11.160659 3.409767 8.789051 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520987 8.393964 33 H 5.726891 4.968785 6.830274 6.206205 7.042089 34 H 7.077985 6.518609 8.298415 7.825375 8.634194 35 H 6.239162 4.685537 7.179514 5.872961 7.027566 36 H 7.693929 6.363902 8.753243 7.604925 8.719588 37 H 6.520986 5.546238 7.618176 6.798594 7.744316 38 H 6.947231 5.287118 7.803131 6.362842 7.553247 39 H 8.816959 7.036625 9.704624 8.113039 9.396324 40 H 11.152709 10.249108 12.390741 11.580721 12.592615 41 H 11.227071 9.504574 12.162629 10.585355 11.875644 42 H 9.175461 8.528841 10.292002 9.718083 10.544332 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611890 8.158370 10.322159 8.977893 10.035288 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359719 3.254421 0.000000 34 H 9.995487 2.607709 1.779207 0.000000 35 H 8.269372 3.059453 4.260702 4.746757 0.000000 36 H 9.998982 2.497797 4.715414 4.528805 1.776171 37 H 9.053537 2.474963 4.853547 4.877972 1.774253 38 H 8.720705 4.034410 2.598004 3.460426 3.488484 39 H 10.545591 4.314896 4.529922 4.582020 3.542640 40 H 13.950589 4.493968 6.149611 4.651045 6.443970 41 H 13.021041 5.801971 6.602777 6.117935 5.556879 42 H 11.815327 4.914418 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667959 5.394805 5.924297 44 H 11.012739 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913960 7.086167 6.709243 46 H 4.597525 5.574530 4.499334 6.023923 3.819626 47 H 2.675549 8.954861 7.709747 9.131212 8.201756 48 H 2.676029 8.049923 6.707784 8.356762 6.084883 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939758 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358830 4.694185 43 H 6.815408 5.592006 6.667458 8.346795 9.353484 44 H 7.264907 8.338174 3.664635 4.667074 7.150660 45 H 8.008668 6.741350 7.463997 9.318902 11.187805 46 H 5.527941 4.924917 4.392471 6.023770 9.496652 47 H 9.741296 8.536252 8.827622 10.760005 13.291283 48 H 7.847330 7.205650 6.459318 8.091261 11.925088 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812580 4.167134 9.292793 0.000000 45 H 11.663407 9.204507 2.256689 10.073575 0.000000 46 H 8.488647 7.991837 4.794804 7.426654 4.297770 47 H 13.212223 11.095309 4.704869 11.240302 2.452713 48 H 10.531474 10.134488 6.345763 8.960511 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796528513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2857 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2296 2057. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000626 -0.000002979 -0.000002230 2 9 0.000000392 -0.000002208 -0.000000481 3 9 -0.000000294 0.000001475 0.000000244 4 8 -0.000000279 0.000001457 0.000000631 5 7 0.000000035 -0.000000888 0.000003086 6 7 -0.000000160 -0.000000267 -0.000001504 7 7 -0.000000138 0.000000360 0.000003716 8 7 0.000000042 -0.000001085 0.000005370 9 7 -0.000000424 0.000002197 -0.000000550 10 6 -0.000000047 0.000000053 0.000000214 11 6 0.000000187 -0.000000364 -0.000001532 12 6 0.000000222 -0.000001327 0.000001355 13 6 -0.000000108 0.000000459 0.000000177 14 6 -0.000000128 0.000001075 -0.000002731 15 6 0.000000142 -0.000001127 -0.000001622 16 6 0.000000171 -0.000000678 -0.000000174 17 6 -0.000000325 0.000001987 0.000000598 18 6 0.000000413 -0.000001197 -0.000001491 19 6 0.000000049 -0.000000397 -0.000000131 20 6 -0.000000426 0.000002361 0.000000549 21 6 0.000000217 -0.000001748 0.000003925 22 6 0.000000468 -0.000002863 -0.000001873 23 6 -0.000000190 0.000001143 0.000000283 24 6 0.000000156 -0.000000486 -0.000001430 25 6 -0.000000183 0.000000400 0.000005164 26 6 0.000000366 -0.000001368 -0.000001643 27 6 -0.000000149 0.000001117 -0.000000992 28 6 0.000000134 -0.000000669 -0.000001512 29 6 -0.000000227 0.000001799 -0.000000678 30 6 -0.000000142 0.000000909 -0.000000968 31 6 -0.000000262 0.000001635 -0.000000763 32 1 0.000000309 -0.000001293 -0.000001999 33 1 0.000000204 -0.000001423 0.000001412 34 1 0.000000410 -0.000002379 0.000000969 35 1 -0.000000304 0.000001987 -0.000002388 36 1 -0.000000199 0.000001542 -0.000002729 37 1 -0.000000027 0.000000690 -0.000003988 38 1 -0.000000313 0.000001537 0.000001793 39 1 -0.000000538 0.000002912 0.000000781 40 1 0.000000250 -0.000001331 -0.000000378 41 1 -0.000000653 0.000003553 0.000000830 42 1 0.000000439 -0.000002855 0.000003559 43 1 0.000000742 -0.000003764 -0.000002167 44 1 -0.000000365 0.000001250 0.000006052 45 1 0.000000503 -0.000002618 -0.000002036 46 1 -0.000000328 0.000001766 -0.000000728 47 1 0.000000271 -0.000001377 -0.000001663 48 1 -0.000000537 0.000003026 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000028 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 22 120 Trust test= 0.00D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00048 0.00196 0.00318 0.00347 0.00506 Eigenvalues --- 0.00571 0.00936 0.01268 0.01437 0.01492 Eigenvalues --- 0.01804 0.01883 0.01972 0.02054 0.02067 Eigenvalues --- 0.02124 0.02135 0.02157 0.02160 0.02174 Eigenvalues --- 0.02181 0.02190 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02645 0.02887 0.03846 0.04830 Eigenvalues --- 0.04913 0.04967 0.05490 0.05593 0.05637 Eigenvalues --- 0.05688 0.05887 0.06285 0.06554 0.06837 Eigenvalues --- 0.07388 0.08017 0.08114 0.09368 0.12325 Eigenvalues --- 0.14467 0.14903 0.15758 0.15979 0.15997 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16142 0.16927 0.17144 Eigenvalues --- 0.18146 0.18724 0.19939 0.21794 0.22002 Eigenvalues --- 0.22633 0.22717 0.23385 0.23743 0.24147 Eigenvalues --- 0.24175 0.24600 0.24839 0.24974 0.25022 Eigenvalues --- 0.25118 0.25628 0.25779 0.26553 0.26917 Eigenvalues --- 0.27351 0.28486 0.29112 0.29638 0.30144 Eigenvalues --- 0.32232 0.32829 0.33585 0.34440 0.34504 Eigenvalues --- 0.34526 0.34540 0.34808 0.35008 0.35326 Eigenvalues --- 0.35391 0.35404 0.35433 0.35489 0.35551 Eigenvalues --- 0.35574 0.35629 0.35760 0.35996 0.36116 Eigenvalues --- 0.36284 0.41273 0.42089 0.42211 0.42374 Eigenvalues --- 0.42987 0.44049 0.44849 0.45490 0.46255 Eigenvalues --- 0.46601 0.47022 0.47260 0.47554 0.47861 Eigenvalues --- 0.47914 0.48692 0.49305 0.49632 0.52181 Eigenvalues --- 0.53016 0.54384 0.55862 0.56553 0.60693 Eigenvalues --- 0.64154 0.66307 1.26173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.76390620D-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= 4.83155697D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11057 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09088 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406 D4 3.13490 0.00000 0.00000 0.00001 0.00001 3.13491 D5 -2.80169 0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 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0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.118215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716876 2.570063 2 9 0 -3.569143 -1.124082 1.740357 3 9 0 -7.011471 -1.113592 -1.428667 4 8 0 -0.871652 0.275472 -1.264304 5 7 0 -2.122083 2.042580 0.714968 6 7 0 1.547892 -1.021097 0.236540 7 7 0 -1.813716 2.737700 -0.402102 8 7 0 -3.474275 3.765161 0.724660 9 7 0 8.648151 0.957536 -1.666398 10 6 0 -1.559278 -0.214777 -0.140715 11 6 0 -0.888220 -1.566552 0.262661 12 6 0 -1.431738 0.804085 1.016701 13 6 0 -3.037259 -0.461090 -0.474552 14 6 0 -0.806515 -2.523734 -0.929651 15 6 0 0.476518 -1.386714 0.873034 16 6 0 -3.968856 -0.899551 0.467959 17 6 0 -3.518353 -0.256768 -1.770156 18 6 0 2.650209 -0.972060 1.061011 19 6 0 -5.304774 -1.125924 0.179634 20 6 0 -4.850675 -0.470424 -2.111021 21 6 0 -3.113253 2.666919 1.370293 22 6 0 2.403005 -1.318236 2.367214 23 6 0 -5.723120 -0.901906 -1.123842 24 6 0 3.945444 -0.566071 0.496034 25 6 0 -2.654882 3.758628 -0.352541 26 6 0 5.122823 -0.581075 1.259951 27 6 0 4.015349 -0.150300 -0.842217 28 6 0 6.332327 -0.190298 0.709844 29 6 0 5.219966 0.242208 -1.403946 30 6 0 6.388341 0.225239 -0.629201 31 6 0 7.633893 0.628782 -1.201129 32 1 0 -1.530534 -2.010866 1.029070 33 1 0 -0.372767 1.027408 1.169536 34 1 0 -1.852059 0.410551 1.942040 35 1 0 -0.151247 -2.114418 -1.699867 36 1 0 -1.797555 -2.688120 -1.360283 37 1 0 -0.407117 -3.488969 -0.607570 38 1 0 -1.065087 1.231442 -1.326195 39 1 0 -2.813441 0.072318 -2.525202 40 1 0 -5.990427 -1.464606 0.947091 41 1 0 -5.210733 -0.308421 -3.120718 42 1 0 -3.527676 2.296529 2.297628 43 1 0 3.086164 -1.357601 3.203577 44 1 0 -2.668056 4.520444 -1.120012 45 1 0 5.101794 -0.905589 2.294997 46 1 0 3.106889 -0.138919 -1.433730 47 1 0 7.236233 -0.206732 1.309319 48 1 0 5.262491 0.563183 -2.439385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437952 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615388 4.273546 6.297133 0.000000 5 N 5.081747 3.629483 6.201831 2.933217 0.000000 6 N 2.562413 5.334427 8.720330 3.128549 4.804552 7 N 5.937172 4.752369 6.550034 2.773705 1.351343 8 N 7.162634 4.994530 6.399281 4.786183 2.189932 9 N 9.353062 12.853069 15.797780 9.552672 11.083599 10 C 3.864934 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368670 2.392687 3.840941 12 C 3.678106 2.968166 6.386762 2.407511 1.449651 13 C 5.019018 2.372400 4.138896 2.419934 2.919052 14 C 3.914330 4.089020 6.382710 2.819892 5.028590 15 C 1.750356 4.145914 7.838520 3.024672 4.305551 16 C 5.230213 1.352472 3.591727 3.738193 3.482488 17 C 6.260100 3.616423 3.612843 2.746669 3.662296 18 C 2.538212 6.258192 9.978306 4.400788 5.655313 19 C 6.536399 2.334154 2.345122 4.868412 4.522779 20 C 7.405035 4.111290 2.355485 4.135930 4.663328 21 C 5.965096 3.836205 6.109218 4.205341 1.342262 22 C 1.712383 6.008094 10.152977 5.143074 5.873791 23 C 7.497420 3.590629 1.340737 4.994266 5.001869 24 C 3.979493 7.637326 11.138144 5.197250 6.608168 25 C 7.079298 5.390450 6.623930 4.017909 2.090042 26 C 4.703977 8.722151 12.439989 6.560432 7.724586 27 C 4.975929 8.071088 11.084341 4.923639 6.700867 28 C 6.078853 9.998651 13.545576 7.484084 8.744301 29 C 6.293706 9.434078 12.306375 6.093310 7.850912 30 C 6.767363 10.324096 13.490240 7.287893 8.805500 31 C 8.192131 11.714644 14.750400 8.513114 10.042375 32 H 2.768076 2.334148 6.073405 3.304698 4.108407 33 H 3.279228 3.895069 7.443583 2.595741 2.072995 34 H 3.419274 2.311742 6.348559 3.355604 2.059644 35 H 4.382091 4.949538 6.938147 2.533827 5.195793 36 H 4.783444 3.898552 5.446901 3.106346 5.176051 37 H 3.817951 4.593895 7.066407 3.849430 5.940392 38 H 5.212313 4.606791 6.392899 0.977305 2.437526 39 H 6.470051 4.494158 4.498025 2.324151 3.854687 40 H 6.937721 2.570572 2.609592 5.841233 5.226693 41 H 8.360616 5.195206 2.598845 4.755505 5.457055 42 H 5.872031 3.465956 6.136043 4.881239 2.131899 43 H 2.446989 6.818260 11.112131 6.188150 6.699272 44 H 8.012765 6.391739 7.120595 4.611688 3.131302 45 H 4.435240 8.691405 12.674389 7.053056 7.960690 46 H 4.906619 7.457532 10.165196 4.003650 6.059537 47 H 6.777929 10.852810 14.536713 8.520203 9.643170 48 H 7.117246 9.915385 12.429129 6.252304 8.165200 6 7 8 9 10 6 N 0.000000 7 N 5.082994 0.000000 8 N 6.954760 2.254490 0.000000 9 N 7.612480 10.687286 12.670956 0.000000 10 C 3.232179 2.974925 4.500665 10.387186 0.000000 11 C 2.496566 4.452531 5.943760 10.051600 1.562155 12 C 3.580241 2.428534 3.609047 10.432005 1.547241 13 C 4.673635 3.425574 4.414780 11.831390 1.535104 14 C 3.026740 5.382885 7.028790 10.102116 2.553499 15 C 1.298708 4.886915 6.494043 8.872419 2.558435 16 C 5.522937 4.316391 4.697877 12.930318 2.577880 17 C 5.502532 3.707316 4.733071 12.227392 2.548493 18 C 1.377411 5.985787 7.750077 6.865669 4.442680 19 C 6.853704 5.239608 5.250761 14.227887 3.868017 20 C 6.837832 4.736622 5.279749 13.581424 3.844575 21 C 6.050878 2.198907 1.324127 12.266788 3.605850 22 C 2.315013 6.473057 7.942375 7.775026 4.817366 23 C 7.398139 5.389905 5.500525 14.501218 4.333159 24 C 2.454108 6.699961 8.594421 5.395641 5.552552 25 C 6.391877 1.323749 1.353444 11.718826 4.127126 26 C 3.744479 7.867163 9.648129 4.833093 6.837142 27 C 2.830256 6.520141 8.595371 4.834194 5.618962 28 C 4.879043 8.727406 10.574276 3.510996 7.937347 29 C 4.215598 7.530196 9.619355 3.511841 6.911059 30 C 5.072752 8.581245 10.565755 2.592061 7.974765 31 C 6.467488 9.713047 11.702005 1.163303 9.292495 32 H 3.329331 4.967627 6.101908 10.939953 2.143632 33 H 2.959018 2.733400 4.160835 9.456446 2.160460 34 H 4.064235 3.303346 3.920077 11.116403 2.194225 35 H 2.798588 5.290657 7.175674 9.320269 2.832340 36 H 4.064581 5.509799 6.985929 11.067849 2.767950 37 H 3.259597 6.386873 7.987784 10.143490 3.502252 38 H 3.787312 1.919168 4.053384 9.723053 1.934201 39 H 5.276741 3.551234 4.963405 11.527759 2.709451 40 H 7.584710 6.076563 5.807836 15.066024 4.730801 41 H 7.580112 5.311256 5.864835 13.992368 4.714054 42 H 6.404382 3.228132 2.152663 12.874672 4.015814 43 H 3.358992 7.333569 8.684876 7.746755 5.836992 44 H 7.093879 2.103204 2.150176 11.876422 4.960920 45 H 4.108627 8.268747 9.890946 5.633874 7.125995 46 H 2.449186 5.792369 7.950610 5.653489 4.842598 47 H 5.845620 9.669551 11.438213 3.493412 8.914240 48 H 4.844457 7.678004 9.828271 3.495099 7.240555 11 12 13 14 15 11 C 0.000000 12 C 2.546351 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572881 3.639497 1.397064 3.633132 4.921608 18 C 3.675767 4.451847 5.913234 4.280113 2.220857 19 C 4.439256 4.407497 2.451855 4.839289 5.828563 20 C 4.747306 4.805846 2.442662 4.686891 6.174396 21 C 4.909164 2.534299 3.632309 6.128104 5.437431 22 C 3.914456 4.586216 6.197322 4.756424 2.438979 23 C 5.073500 5.090019 2.798169 5.180834 6.531314 24 C 4.941633 5.573375 7.050617 5.333493 3.584555 25 C 5.644210 3.478539 4.238764 6.574009 6.146727 26 C 6.172389 6.703737 8.343250 6.612513 4.731480 27 C 5.222214 5.834139 7.069020 5.375055 4.122394 28 C 7.364125 7.833496 9.448029 7.687388 5.979008 29 C 6.584765 7.100732 8.339074 6.647847 5.508024 30 C 7.546805 8.012345 9.451819 7.707988 6.309101 31 C 8.921243 9.334621 10.751242 9.014020 7.719611 32 H 1.094241 2.816711 2.633041 2.150308 2.107645 33 H 2.795844 1.093000 3.466722 4.147932 2.576274 34 H 2.767351 1.089858 2.829200 4.236720 3.129729 35 H 2.166750 4.187727 3.544567 1.090940 2.746536 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703022 4.012904 1.093130 2.718911 38 H 3.222501 2.409611 2.734852 3.784898 3.750719 39 H 3.763583 3.871648 2.130677 3.648702 4.949809 40 H 5.148918 5.092490 3.427728 5.613987 6.467838 41 H 5.631542 5.712854 3.427753 5.394953 7.032609 42 H 5.102079 2.874217 3.940806 6.407416 5.623995 43 H 4.948573 5.465048 7.199214 5.796240 3.498933 44 H 6.490849 4.461541 5.036725 7.288485 6.982485 45 H 6.359838 6.873432 8.608843 6.922780 4.862782 46 H 4.569111 5.243376 6.226906 4.610442 3.714432 47 H 8.303694 8.731614 10.430317 8.664138 6.875787 48 H 7.047558 7.537589 8.590433 6.974324 6.138384 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824830 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777033 4.309811 6.823145 4.539394 4.998110 22 C 6.662063 7.301166 1.373724 8.014509 8.566753 23 C 2.368814 2.386404 8.653967 1.387172 1.386311 24 C 7.921373 7.806379 1.470259 9.272545 9.174836 25 C 4.909011 4.344954 7.247174 5.582472 5.079237 26 C 9.131665 9.162785 2.511227 10.497558 10.528360 27 C 8.125606 7.591381 2.482171 9.426596 8.962072 28 C 10.328404 10.158283 3.780537 11.686686 11.536693 29 C 9.446804 8.760211 3.762195 10.730781 10.120554 30 C 10.475707 9.983821 4.273636 11.798678 11.357607 31 C 11.821397 11.201811 5.702374 13.129912 12.565850 32 H 2.737751 3.855379 4.307986 3.968571 4.822497 33 H 4.139715 4.492839 3.626022 5.471877 5.749541 34 H 2.893115 4.123378 4.791476 4.169901 5.118117 35 H 4.555164 3.846194 4.095801 5.573912 4.995638 36 H 3.354995 3.006761 5.346974 4.136712 3.847509 37 H 4.532972 4.634493 4.297236 5.494608 5.578279 38 H 4.023928 2.903512 4.935342 5.079334 4.224095 39 H 3.352392 1.084110 6.618393 3.867643 2.148590 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709078 4.802737 7.097828 4.399678 5.370526 43 H 7.580682 8.340833 2.220200 8.922206 9.592990 44 H 5.795695 4.895655 7.950371 6.365754 5.536667 45 H 9.252827 9.552663 2.745435 10.621675 10.892843 46 H 7.366217 6.634825 2.669534 8.621670 7.993213 47 H 11.257971 11.186902 4.656071 12.625290 12.564299 48 H 9.788259 8.844399 4.629661 11.017233 10.171150 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 5.076281 8.854079 0.000000 24 C 7.812923 2.538935 9.809074 0.000000 25 C 2.090476 7.665105 5.632901 7.936461 0.000000 26 C 8.854071 3.027680 11.109450 1.403572 9.051290 27 C 7.978025 3.776795 9.771489 1.403093 7.746708 28 C 9.890341 4.411201 12.214851 2.425722 9.873834 29 C 9.111430 4.959023 11.006298 2.426447 8.688147 30 C 10.011995 5.219552 12.173849 2.803581 9.712943 31 C 11.236874 6.624662 13.444656 4.232338 10.787721 32 H 4.950061 4.212255 4.841756 5.688400 6.038217 33 H 3.199775 3.826407 6.132545 4.651853 3.870960 34 H 2.647395 4.612488 5.109529 6.054401 4.137541 35 H 6.407851 4.868189 5.731297 4.899208 6.525041 36 H 6.153336 5.780616 4.319320 6.397738 6.581118 37 H 7.009285 4.632300 5.934587 5.357804 7.592441 38 H 3.677856 5.671842 5.127318 5.626456 3.140401 39 H 4.690066 7.285649 3.373301 7.430878 4.281878 40 H 5.052399 8.513981 2.162603 9.986609 6.332226 41 H 5.781111 9.439604 2.145292 9.847988 5.544012 42 H 1.081150 6.945815 5.172661 8.202911 3.150063 43 H 7.615147 1.080629 9.825360 2.948842 8.472390 44 H 3.136140 8.483313 6.223769 8.498390 1.081456 45 H 9.005825 2.731110 11.351971 2.165338 9.430292 46 H 7.377359 4.041463 8.868328 2.147003 7.039733 47 H 10.741203 5.070964 13.204104 3.408790 10.785175 48 H 9.438878 5.900831 11.160680 3.409767 8.789231 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789064 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809167 6.141680 8.077187 7.520981 8.393962 33 H 5.726858 4.968874 6.830257 6.206289 7.042124 34 H 7.077961 6.518674 8.298403 7.825439 8.634223 35 H 6.239188 4.685493 7.179531 5.872920 7.027555 36 H 7.693951 6.363865 8.753258 7.604889 8.719578 37 H 6.521021 5.546168 7.618196 6.798526 7.744292 38 H 6.947201 5.287180 7.803111 6.362902 7.553267 39 H 8.816949 7.036645 9.704615 8.113058 9.396329 40 H 11.152705 10.249126 12.390739 11.580739 12.592624 41 H 11.227064 9.504586 12.162622 10.585366 11.875646 42 H 9.175429 8.528940 10.291988 9.718185 10.544380 43 H 2.920385 4.323125 4.256627 5.323699 5.300937 44 H 9.611842 8.158488 10.322130 8.978019 10.035338 45 H 1.084930 3.404841 2.130390 3.874737 3.388939 46 H 3.393436 1.084120 3.873112 2.147380 3.398206 47 H 2.146875 3.873808 1.084752 3.410086 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359758 3.254422 0.000000 34 H 9.995519 2.607710 1.779207 0.000000 35 H 8.269358 3.059453 4.260707 4.746759 0.000000 36 H 9.998969 2.497795 4.715416 4.528804 1.776171 37 H 9.053509 2.474964 4.853551 4.877973 1.774253 38 H 8.720728 4.034411 2.598001 3.460425 3.488483 39 H 10.545596 4.314900 4.529920 4.582020 3.542637 40 H 13.950599 4.493970 6.149611 4.651046 6.443964 41 H 13.021044 5.801976 6.602774 6.117935 5.556874 42 H 11.815384 4.914414 3.582835 2.547754 6.843735 43 H 6.635434 5.144816 4.667955 5.394802 5.924303 44 H 11.012800 6.969255 4.765677 5.189724 7.119829 45 H 4.581344 6.841929 5.913879 7.086104 6.709296 46 H 4.597524 5.574518 4.499480 6.024027 3.819539 47 H 2.675550 8.954867 7.709703 9.131178 8.201788 48 H 2.676029 8.049912 6.707902 8.356853 6.084816 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819920 0.000000 39 H 3.163713 4.706430 2.416180 0.000000 40 H 4.939751 6.139086 6.057679 4.950980 0.000000 41 H 4.517951 6.285422 4.772616 2.499322 4.300204 42 H 6.420308 7.186798 4.508974 5.358819 4.694170 43 H 6.815410 5.592011 6.667448 8.346791 9.353485 44 H 7.264908 8.338174 3.664636 4.667067 7.150656 45 H 8.008715 6.741428 7.463938 9.318883 11.187794 46 H 5.527874 4.924796 4.392589 6.023806 9.496679 47 H 9.741324 8.536295 8.827582 10.759989 13.291275 48 H 7.847272 7.205549 6.459412 8.091290 11.925113 41 42 43 44 45 41 H 0.000000 42 H 6.243150 0.000000 43 H 10.485036 7.610276 0.000000 44 H 5.812569 4.167134 9.292787 0.000000 45 H 11.663396 9.204419 2.256678 10.073465 0.000000 46 H 8.488668 7.991989 4.794813 7.426848 4.297771 47 H 13.212211 11.095260 4.704868 11.240230 2.452711 48 H 10.531492 10.134634 6.345773 8.960705 4.959586 46 47 48 46 H 0.000000 47 H 4.957862 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739712 0.0624626 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9792260765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1452 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3370 1635. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 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 0.000000596 -0.000003357 -0.000002073 2 9 0.000000418 -0.000002208 -0.000000541 3 9 -0.000000143 0.000001483 0.000000304 4 8 -0.000000227 0.000001401 0.000000583 5 7 0.000000247 -0.000001202 0.000002739 6 7 0.000000402 -0.000000240 -0.000001567 7 7 -0.000000091 0.000000483 0.000003903 8 7 0.000000082 -0.000000761 0.000005282 9 7 -0.000000210 0.000002288 -0.000000667 10 6 0.000000049 0.000000251 0.000000044 11 6 0.000000017 -0.000000370 -0.000001538 12 6 0.000000158 -0.000001167 0.000001495 13 6 -0.000000071 0.000000434 0.000000207 14 6 -0.000000084 0.000000988 -0.000002758 15 6 0.000000217 -0.000000905 -0.000001460 16 6 -0.000000041 -0.000000748 -0.000000033 17 6 -0.000000425 0.000001959 0.000000453 18 6 0.000000067 -0.000001400 -0.000001709 19 6 0.000000306 -0.000000390 0.000000055 20 6 -0.000000413 0.000002356 0.000000602 21 6 0.000000172 -0.000001654 0.000003994 22 6 0.000000580 -0.000002527 -0.000002027 23 6 -0.000000403 0.000001176 0.000000018 24 6 0.000000103 -0.000000510 -0.000001387 25 6 -0.000000372 0.000000169 0.000005207 26 6 0.000000272 -0.000001432 -0.000001595 27 6 -0.000000176 0.000001140 -0.000001000 28 6 0.000000280 -0.000000712 -0.000001407 29 6 -0.000000371 0.000001833 -0.000000718 30 6 -0.000000091 0.000000941 -0.000001048 31 6 -0.000000554 0.000001516 -0.000000568 32 1 0.000000219 -0.000001237 -0.000001983 33 1 0.000000225 -0.000001470 0.000001413 34 1 0.000000392 -0.000002408 0.000000979 35 1 -0.000000268 0.000002033 -0.000002407 36 1 -0.000000194 0.000001569 -0.000002705 37 1 -0.000000043 0.000000710 -0.000003945 38 1 -0.000000367 0.000001487 0.000001832 39 1 -0.000000520 0.000002903 0.000000804 40 1 0.000000190 -0.000001331 -0.000000403 41 1 -0.000000654 0.000003546 0.000000833 42 1 0.000000406 -0.000002909 0.000003630 43 1 0.000000687 -0.000003745 -0.000002156 44 1 -0.000000339 0.000001186 0.000006089 45 1 0.000000499 -0.000002622 -0.000002102 46 1 -0.000000260 0.000001793 -0.000000673 47 1 0.000000275 -0.000001396 -0.000001677 48 1 -0.000000539 0.000003058 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 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 0.000000204 RMS 0.000000054 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 22 121 DE= 2.91D-11 DEPred=-1.12D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.83277133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25802 0.74198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61784 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.993107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716887 2.570069 2 9 0 -3.569142 -1.124061 1.740367 3 9 0 -7.011475 -1.113597 -1.428652 4 8 0 -0.871652 0.275451 -1.264314 5 7 0 -2.122070 2.042583 0.714944 6 7 0 1.547887 -1.021100 0.236546 7 7 0 -1.813704 2.737690 -0.402135 8 7 0 -3.474250 3.765174 0.724626 9 7 0 8.648136 0.957580 -1.666384 10 6 0 -1.559277 -0.214784 -0.140719 11 6 0 -0.888224 -1.566557 0.262671 12 6 0 -1.431730 0.804088 1.016687 13 6 0 -3.037259 -0.461096 -0.474551 14 6 0 -0.806521 -2.523752 -0.929632 15 6 0 0.476515 -1.386719 0.873042 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518354 -0.256788 -1.770156 18 6 0 2.650206 -0.972066 1.061014 19 6 0 -5.304776 -1.125916 0.179646 20 6 0 -4.850678 -0.470443 -2.111017 21 6 0 -3.113231 2.666937 1.370268 22 6 0 2.403005 -1.318244 2.367218 23 6 0 -5.723123 -0.901911 -1.123832 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654863 3.758625 -0.352580 26 6 0 5.122833 -0.581155 1.259930 27 6 0 4.015327 -0.150212 -0.842187 28 6 0 6.332335 -0.190367 0.709826 29 6 0 5.219941 0.242307 -1.403913 30 6 0 6.388331 0.225261 -0.629192 31 6 0 7.633880 0.628816 -1.201117 32 1 0 -1.530539 -2.010862 1.029083 33 1 0 -0.372759 1.027407 1.169519 34 1 0 -1.852052 0.410565 1.942030 35 1 0 -0.151249 -2.114446 -1.699851 36 1 0 -1.797561 -2.688136 -1.360265 37 1 0 -0.407128 -3.488986 -0.607542 38 1 0 -1.065085 1.231420 -1.326215 39 1 0 -2.813442 0.072288 -2.525207 40 1 0 -5.990429 -1.464587 0.947108 41 1 0 -5.210737 -0.308451 -3.120715 42 1 0 -3.527652 2.296559 2.297609 43 1 0 3.086166 -1.357603 3.203580 44 1 0 -2.668036 4.520432 -1.120059 45 1 0 5.101818 -0.905745 2.294953 46 1 0 3.106855 -0.138772 -1.433681 47 1 0 7.236253 -0.206862 1.309281 48 1 0 5.262452 0.563352 -2.439332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128545 4.804540 7 N 5.937188 4.752368 6.550035 2.773705 1.351343 8 N 7.162649 4.994533 6.399295 4.786185 2.189932 9 N 9.353060 12.853057 15.797775 9.552660 11.083559 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089022 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655307 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965111 3.836208 6.109229 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143079 5.873795 23 C 7.497422 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637320 11.138141 5.197246 6.608152 25 C 7.079314 5.390450 6.623937 4.017910 2.090042 26 C 4.703977 8.722156 12.439991 6.560444 7.724612 27 C 4.975928 8.071068 11.084331 4.923610 6.700794 28 C 6.078852 9.998652 13.545578 7.484092 8.744315 29 C 6.293705 9.434058 12.306365 6.093282 7.850839 30 C 6.767361 10.324086 13.490236 7.287883 8.805469 31 C 8.192130 11.714632 14.750396 8.513103 10.042339 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419288 2.311741 6.348560 3.355605 2.059644 35 H 4.382083 4.949541 6.938152 2.533827 5.195793 36 H 4.783438 3.898557 5.446903 3.106342 5.176051 37 H 3.817938 4.593896 7.066406 3.849430 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872044 3.465961 6.136058 4.881241 2.131899 43 H 2.446990 6.818259 11.112131 6.188155 6.699276 44 H 8.012781 6.391739 7.120601 4.611689 3.131301 45 H 4.435238 8.691420 12.674395 7.053080 7.960755 46 H 4.906617 7.457500 10.165181 4.003596 6.059419 47 H 6.777928 10.852818 14.536718 8.520219 9.643207 48 H 7.117245 9.915357 12.429116 6.252263 8.165094 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687245 12.670902 0.000000 10 C 3.232173 2.974924 4.500668 10.387173 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431976 1.547241 13 C 4.673632 3.425574 4.414787 11.831380 1.535104 14 C 3.026743 5.382884 7.028793 10.102129 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930308 2.577881 17 C 5.502530 3.707319 4.733082 12.227385 2.548493 18 C 1.377410 5.985783 7.750069 6.865668 4.442678 19 C 6.853701 5.239609 5.250770 14.227878 3.868017 20 C 6.837830 4.736624 5.279762 13.581419 3.844575 21 C 6.050865 2.198907 1.324127 12.266740 3.605852 22 C 2.315013 6.473064 7.942378 7.775023 4.817370 23 C 7.398137 5.389907 5.500537 14.501212 4.333159 24 C 2.454108 6.699947 8.594401 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718776 4.127126 26 C 3.744476 7.867194 9.648158 4.833092 6.837151 27 C 2.830259 6.520063 8.595284 4.834193 5.618935 28 C 4.879042 8.727423 10.574290 3.510996 7.937352 29 C 4.215600 7.530117 9.619263 3.511841 6.911034 30 C 5.072751 8.581214 10.565713 2.592061 7.974755 31 C 6.467488 9.713010 11.701956 1.163303 9.292483 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959004 2.733402 4.160834 9.456414 2.160460 34 H 4.064225 3.303346 3.920077 11.116376 2.194224 35 H 2.798590 5.290657 7.175678 9.320281 2.832341 36 H 4.064583 5.509797 6.985934 11.067860 2.767949 37 H 3.259605 6.386872 7.987787 10.143515 3.502252 38 H 3.787307 1.919167 4.053385 9.723033 1.934201 39 H 5.276739 3.551237 4.963416 11.527753 2.709451 40 H 7.584708 6.076563 5.807844 15.066015 4.730801 41 H 7.580110 5.311260 5.864849 13.992364 4.714054 42 H 6.404370 3.228132 2.152663 12.874623 4.015817 43 H 3.358992 7.333576 8.684878 7.746750 5.836995 44 H 7.093868 2.103204 2.150176 11.876369 4.960920 45 H 4.108621 8.268818 9.891024 5.633875 7.126016 46 H 2.449192 5.792238 7.950473 5.653489 4.842553 47 H 5.845618 9.669594 11.438259 3.493412 8.914253 48 H 4.844461 7.677884 9.828136 3.495099 7.240519 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573362 7.050613 5.333496 3.584555 25 C 5.644211 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703757 8.343257 6.612496 4.731478 27 C 5.222217 5.834083 7.069001 5.375086 4.122396 28 C 7.364123 7.833505 9.448033 7.687377 5.979007 29 C 6.584768 7.100678 8.339055 6.647877 5.508025 30 C 7.546805 8.012322 9.451811 7.707998 6.309100 31 C 8.921243 9.334594 10.751233 9.014031 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631541 5.712856 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940814 6.407421 5.623992 43 H 4.948574 5.465052 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359830 6.873481 8.608858 6.922742 4.862776 46 H 4.569117 5.243285 6.226874 4.610500 3.714435 47 H 8.303691 8.731641 10.430328 8.664117 6.875785 48 H 7.047563 7.537513 8.590406 6.974370 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309820 6.823137 4.539402 4.998122 22 C 6.662063 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921369 7.806377 1.470258 9.272541 9.174834 25 C 4.909013 4.344960 7.247168 5.582476 5.079244 26 C 9.131670 9.162792 2.511227 10.497561 10.528365 27 C 8.125588 7.591366 2.482171 9.426582 8.962060 28 C 10.328406 10.158287 3.780536 11.686688 11.536697 29 C 9.446786 8.760196 3.762195 10.730767 10.120543 30 C 10.475699 9.983816 4.273635 11.798671 11.357602 31 C 11.821388 11.201805 5.702373 13.129904 12.565846 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123378 4.791470 4.169900 5.118117 35 H 4.555168 3.846198 4.095798 5.573916 4.995642 36 H 3.354999 3.006759 5.346973 4.136715 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709087 4.802747 7.097818 4.399690 5.370539 43 H 7.580682 8.340835 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536674 45 H 9.252840 9.552676 2.745433 10.621684 10.892852 46 H 7.366189 6.634798 2.669534 8.621647 7.993192 47 H 11.257979 11.186912 4.656071 12.625297 12.564307 48 H 9.788234 8.844376 4.629661 11.017213 10.171133 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076292 8.854079 0.000000 24 C 7.812903 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936444 0.000000 26 C 8.854097 3.027681 11.109454 1.403571 9.051322 27 C 7.977946 3.776793 9.771478 1.403093 7.746622 28 C 9.890353 4.411200 12.214854 2.425722 9.873852 29 C 9.111349 4.959020 11.006286 2.426447 8.688057 30 C 10.011958 5.219550 12.173845 2.803580 9.712905 31 C 11.236830 6.624659 13.444650 4.232337 10.787675 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651837 3.870960 34 H 2.647395 4.612491 5.109530 6.054389 4.137541 35 H 6.407854 4.868183 5.731302 4.899209 6.525043 36 H 6.153341 5.780613 4.319322 6.397740 6.581119 37 H 7.009287 4.632295 5.934587 5.357813 7.592442 38 H 3.677857 5.671850 5.127316 5.626450 3.140402 39 H 4.690075 7.285652 3.373301 7.430876 4.281885 40 H 5.052407 8.513980 2.162603 9.986605 6.332229 41 H 5.781123 9.439606 2.145292 9.847986 5.544021 42 H 1.081150 6.945815 5.172675 8.202891 3.150063 43 H 7.615148 1.080629 9.825361 2.948841 8.472395 44 H 3.136140 8.483319 6.223774 8.498373 1.081456 45 H 9.005894 2.731111 11.351980 2.165337 9.430370 46 H 7.377236 4.041459 8.868308 2.147003 7.039593 47 H 10.741241 5.070965 13.204111 3.408790 10.785223 48 H 9.438761 5.900827 11.160663 3.409767 8.789095 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809164 6.141685 8.077185 7.520986 8.393963 33 H 5.726882 4.968807 6.830268 6.206225 7.042097 34 H 7.077979 6.518624 8.298411 7.825390 8.634201 35 H 6.239168 4.685526 7.179518 5.872950 7.027563 36 H 7.693935 6.363892 8.753247 7.604915 8.719585 37 H 6.520996 5.546221 7.618182 6.798578 7.744311 38 H 6.947223 5.287133 7.803125 6.362856 7.553251 39 H 8.816956 7.036629 9.704621 8.113042 9.396324 40 H 11.152708 10.249112 12.390740 11.580725 12.592617 41 H 11.227069 9.504576 12.162626 10.585357 11.875643 42 H 9.175451 8.528865 10.291997 9.718107 10.544342 43 H 2.920387 4.323120 4.256626 5.323693 5.300933 44 H 9.611877 8.158398 10.322150 8.977924 10.035299 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359728 3.254421 0.000000 34 H 9.995494 2.607709 1.779207 0.000000 35 H 8.269368 3.059453 4.260703 4.746758 0.000000 36 H 9.998979 2.497796 4.715414 4.528804 1.776171 37 H 9.053531 2.474964 4.853548 4.877972 1.774253 38 H 8.720709 4.034410 2.598004 3.460426 3.488484 39 H 10.545590 4.314896 4.529922 4.582020 3.542639 40 H 13.950591 4.493968 6.149611 4.651046 6.443969 41 H 13.021041 5.801972 6.602776 6.117935 5.556878 42 H 11.815339 4.914417 3.582832 2.547754 6.843739 43 H 6.635429 5.144818 4.667959 5.394805 5.924298 44 H 11.012752 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841920 5.913938 7.086150 6.709257 46 H 4.597524 5.574527 4.499370 6.023948 3.819604 47 H 2.675549 8.954863 7.709735 9.131203 8.201764 48 H 2.676029 8.049920 6.707813 8.356784 6.084866 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772615 2.499322 4.300204 42 H 6.420315 7.186801 4.508976 5.358828 4.694181 43 H 6.815408 5.592007 6.667456 8.346794 9.353485 44 H 7.264907 8.338174 3.664635 4.667073 7.150659 45 H 8.008680 6.741371 7.463982 9.318896 11.187803 46 H 5.527924 4.924887 4.392500 6.023777 9.496658 47 H 9.741303 8.536264 8.827611 10.760000 13.291281 48 H 7.847315 7.205625 6.459340 8.091267 11.925093 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610274 0.000000 44 H 5.812578 4.167134 9.292792 0.000000 45 H 11.663404 9.204483 2.256686 10.073546 0.000000 46 H 8.488651 7.991874 4.794806 7.426702 4.297771 47 H 13.212219 11.095295 4.704869 11.240282 2.452712 48 H 10.531477 10.134523 6.345766 8.960559 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795606057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2951. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2951. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1477 486. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000571 -0.000003099 -0.000002005 2 9 0.000000414 -0.000002215 -0.000000438 3 9 -0.000000249 0.000001481 0.000000259 4 8 -0.000000264 0.000001449 0.000000619 5 7 0.000000018 -0.000000892 0.000003039 6 7 0.000000188 -0.000000249 -0.000001422 7 7 -0.000000127 0.000000409 0.000003715 8 7 0.000000021 -0.000001055 0.000005427 9 7 -0.000000368 0.000002212 -0.000000580 10 6 -0.000000036 0.000000106 0.000000173 11 6 0.000000062 -0.000000371 -0.000001639 12 6 0.000000197 -0.000001294 0.000001368 13 6 -0.000000064 0.000000455 0.000000200 14 6 -0.000000120 0.000001066 -0.000002750 15 6 0.000000325 -0.000001028 -0.000001666 16 6 0.000000097 -0.000000696 -0.000000177 17 6 -0.000000371 0.000001988 0.000000536 18 6 0.000000173 -0.000001210 -0.000001690 19 6 0.000000055 -0.000000394 -0.000000141 20 6 -0.000000435 0.000002352 0.000000581 21 6 0.000000209 -0.000001748 0.000003950 22 6 0.000000557 -0.000002769 -0.000002017 23 6 -0.000000205 0.000001147 0.000000254 24 6 0.000000123 -0.000000510 -0.000001374 25 6 -0.000000135 0.000000311 0.000005106 26 6 0.000000225 -0.000001380 -0.000001676 27 6 -0.000000200 0.000001069 -0.000000885 28 6 0.000000151 -0.000000683 -0.000001438 29 6 -0.000000302 0.000001792 -0.000000716 30 6 -0.000000107 0.000000923 -0.000000992 31 6 -0.000000286 0.000001629 -0.000000742 32 1 0.000000260 -0.000001308 -0.000001951 33 1 0.000000233 -0.000001435 0.000001412 34 1 0.000000400 -0.000002404 0.000000993 35 1 -0.000000299 0.000002001 -0.000002375 36 1 -0.000000207 0.000001549 -0.000002720 37 1 -0.000000023 0.000000686 -0.000003968 38 1 -0.000000315 0.000001537 0.000001807 39 1 -0.000000534 0.000002910 0.000000785 40 1 0.000000250 -0.000001330 -0.000000381 41 1 -0.000000646 0.000003552 0.000000836 42 1 0.000000433 -0.000002861 0.000003562 43 1 0.000000706 -0.000003765 -0.000002169 44 1 -0.000000368 0.000001248 0.000006057 45 1 0.000000514 -0.000002609 -0.000002059 46 1 -0.000000284 0.000001772 -0.000000709 47 1 0.000000292 -0.000001374 -0.000001660 48 1 -0.000000529 0.000003037 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 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 0.000000119 RMS 0.000000020 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.82D-11 DEPred=-3.99D-11 R=-4.56D-01 Trust test=-4.56D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.80930612D-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: 0.73346 0.26654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 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3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 -0.00000 -0.00000 -0.00000 -0.00000 -3.13771 D102 0.00960 -0.00000 -0.00000 -0.00000 -0.00000 0.00960 D103 0.00334 0.00000 -0.00000 -0.00000 -0.00000 0.00334 D104 -3.13253 -0.00000 -0.00000 -0.00000 -0.00000 -3.13254 D105 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 -0.00000 0.00000 3.13422 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D114 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.749761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716888 2.570066 2 9 0 -3.569142 -1.124065 1.740365 3 9 0 -7.011475 -1.113595 -1.428653 4 8 0 -0.871652 0.275455 -1.264313 5 7 0 -2.122072 2.042582 0.714949 6 7 0 1.547888 -1.021100 0.236544 7 7 0 -1.813706 2.737692 -0.402128 8 7 0 -3.474253 3.765172 0.724636 9 7 0 8.648139 0.957571 -1.666385 10 6 0 -1.559277 -0.214782 -0.140719 11 6 0 -0.888223 -1.566556 0.262667 12 6 0 -1.431731 0.804087 1.016689 13 6 0 -3.037259 -0.461094 -0.474551 14 6 0 -0.806520 -2.523748 -0.929638 15 6 0 0.476516 -1.386719 0.873039 16 6 0 -3.968856 -0.899545 0.467965 17 6 0 -3.518355 -0.256783 -1.770156 18 6 0 2.650207 -0.972065 1.061013 19 6 0 -5.304775 -1.125917 0.179645 20 6 0 -4.850679 -0.470439 -2.111017 21 6 0 -3.113234 2.666933 1.370275 22 6 0 2.403004 -1.318244 2.367216 23 6 0 -5.723123 -0.901909 -1.123833 24 6 0 3.945440 -0.566071 0.496037 25 6 0 -2.654866 3.758626 -0.352570 26 6 0 5.122829 -0.581134 1.259936 27 6 0 4.015332 -0.150234 -0.842195 28 6 0 6.332332 -0.190348 0.709832 29 6 0 5.219947 0.242283 -1.403921 30 6 0 6.388333 0.225257 -0.629192 31 6 0 7.633882 0.628810 -1.201118 32 1 0 -1.530538 -2.010863 1.029079 33 1 0 -0.372759 1.027407 1.169521 34 1 0 -1.852052 0.410561 1.942031 35 1 0 -0.151248 -2.114440 -1.699856 36 1 0 -1.797560 -2.688132 -1.360271 37 1 0 -0.407126 -3.488982 -0.607549 38 1 0 -1.065087 1.231425 -1.326212 39 1 0 -2.813443 0.072294 -2.525207 40 1 0 -5.990428 -1.464590 0.947106 41 1 0 -5.210738 -0.308444 -3.120714 42 1 0 -3.527654 2.296553 2.297615 43 1 0 3.086165 -1.357605 3.203578 44 1 0 -2.668040 4.520435 -1.120048 45 1 0 5.101810 -0.905704 2.294965 46 1 0 3.106864 -0.138810 -1.433694 47 1 0 7.236246 -0.206827 1.309293 48 1 0 5.262462 0.563310 -2.439345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437954 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081759 3.629483 6.201834 2.933218 0.000000 6 N 2.562413 5.334423 8.720329 3.128546 4.804542 7 N 5.937186 4.752368 6.550035 2.773705 1.351343 8 N 7.162646 4.994532 6.399294 4.786185 2.189932 9 N 9.353061 12.853058 15.797777 9.552663 11.083566 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840941 12 C 3.678118 2.968165 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089022 6.382712 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230215 1.352472 3.591727 3.738193 3.482489 17 C 6.260103 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655307 19 C 6.536400 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965107 3.836207 6.109229 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143079 5.873794 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637320 11.138142 5.197248 6.608154 25 C 7.079311 5.390450 6.623936 4.017910 2.090042 26 C 4.703976 8.722152 12.439990 6.560441 7.724602 27 C 4.975928 8.071072 11.084334 4.923618 6.700811 28 C 6.078852 9.998650 13.545578 7.484090 8.744309 29 C 6.293705 9.434062 12.306368 6.093290 7.850856 30 C 6.767361 10.324087 13.490237 7.287886 8.805474 31 C 8.192130 11.714634 14.750398 8.513106 10.042346 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279242 3.895068 7.443584 2.595741 2.072995 34 H 3.419285 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949541 6.938152 2.533827 5.195793 36 H 4.783439 3.898558 5.446903 3.106342 5.176051 37 H 3.817940 4.593896 7.066406 3.849430 5.940391 38 H 5.212324 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937721 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755505 5.457060 42 H 5.872041 3.465960 6.136057 4.881241 2.131899 43 H 2.446990 6.818258 11.112130 6.188155 6.699274 44 H 8.012778 6.391739 7.120601 4.611689 3.131301 45 H 4.435238 8.691414 12.674392 7.053074 7.960736 46 H 4.906618 7.457508 10.165186 4.003610 6.059447 47 H 6.777928 10.852813 14.536717 8.520215 9.643195 48 H 7.117245 9.915364 12.429121 6.252273 8.165118 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612479 10.687254 12.670911 0.000000 10 C 3.232175 2.974924 4.500668 10.387176 0.000000 11 C 2.496566 4.452531 5.943761 10.051600 1.562155 12 C 3.580232 2.428534 3.609047 10.431981 1.547241 13 C 4.673632 3.425574 4.414786 11.831383 1.535104 14 C 3.026743 5.382884 7.028793 10.102127 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930310 2.577881 17 C 5.502531 3.707319 4.733081 12.227388 2.548493 18 C 1.377410 5.985783 7.750069 6.865668 4.442678 19 C 6.853701 5.239608 5.250769 14.227880 3.868017 20 C 6.837831 4.736624 5.279761 13.581421 3.844575 21 C 6.050867 2.198907 1.324127 12.266748 3.605852 22 C 2.315013 6.473062 7.942376 7.775023 4.817369 23 C 7.398137 5.389907 5.500537 14.501214 4.333159 24 C 2.454108 6.699950 8.594404 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718786 4.127126 26 C 3.744476 7.867184 9.648147 4.833093 6.837148 27 C 2.830258 6.520082 8.595304 4.834193 5.618942 28 C 4.879042 8.727417 10.574283 3.510996 7.937350 29 C 4.215599 7.530136 9.619284 3.511841 6.911040 30 C 5.072751 8.581220 10.565720 2.592061 7.974757 31 C 6.467488 9.713017 11.701964 1.163303 9.292485 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959005 2.733402 4.160834 9.456419 2.160460 34 H 4.064226 3.303346 3.920077 11.116380 2.194224 35 H 2.798589 5.290657 7.175678 9.320278 2.832341 36 H 4.064583 5.509797 6.985934 11.067858 2.767949 37 H 3.259604 6.386872 7.987787 10.143510 3.502252 38 H 3.787309 1.919167 4.053385 9.723038 1.934201 39 H 5.276740 3.551237 4.963415 11.527756 2.709451 40 H 7.584708 6.076563 5.807843 15.066017 4.730801 41 H 7.580111 5.311260 5.864849 13.992367 4.714054 42 H 6.404371 3.228132 2.152663 12.874631 4.015817 43 H 3.358992 7.333575 8.684877 7.746751 5.836994 44 H 7.093870 2.103204 2.150176 11.876380 4.960919 45 H 4.108622 8.268798 9.891000 5.633874 7.126010 46 H 2.449190 5.792271 7.950507 5.653488 4.842564 47 H 5.845618 9.669581 11.438243 3.493412 8.914249 48 H 4.844460 7.677913 9.828168 3.495099 7.240527 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437429 22 C 3.914456 4.586219 6.197323 4.756421 2.438978 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573364 7.050614 5.333496 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172386 6.703750 8.343255 6.612501 4.731478 27 C 5.222216 5.834096 7.069006 5.375079 4.122395 28 C 7.364124 7.833500 9.448032 7.687381 5.979007 29 C 6.584767 7.100690 8.339060 6.647870 5.508025 30 C 7.546805 8.012326 9.451813 7.707996 6.309100 31 C 8.921243 9.334599 10.751235 9.014029 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746535 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631541 5.712856 3.427753 5.394953 7.032609 42 H 5.102080 2.874217 3.940814 6.407420 5.623992 43 H 4.948573 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359832 6.873466 8.608853 6.922752 4.862777 46 H 4.569116 5.243307 6.226883 4.610485 3.714434 47 H 8.303692 8.731632 10.430325 8.664123 6.875785 48 H 7.047562 7.537530 8.590413 6.974359 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824830 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777038 4.309820 6.823137 4.539402 4.998121 22 C 6.662062 7.301168 1.373723 8.014507 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921369 7.806378 1.470258 9.272541 9.174835 25 C 4.909013 4.344960 7.247169 5.582475 5.079244 26 C 9.131667 9.162790 2.511227 10.497559 10.528364 27 C 8.125593 7.591371 2.482171 9.426585 8.962064 28 C 10.328404 10.158287 3.780537 11.686687 11.536697 29 C 9.446790 8.760201 3.762195 10.730771 10.120547 30 C 10.475701 9.983818 4.273636 11.798672 11.357604 31 C 11.821390 11.201807 5.702373 13.129906 12.565848 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123379 4.791470 4.169900 5.118117 35 H 4.555168 3.846198 4.095798 5.573916 4.995643 36 H 3.355000 3.006759 5.346974 4.136716 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709086 4.802747 7.097818 4.399689 5.370538 43 H 7.580681 8.340835 2.220200 8.922204 9.592991 44 H 5.795696 4.895660 7.950367 6.365757 5.536674 45 H 9.252835 9.552673 2.745433 10.621680 10.892850 46 H 7.366196 6.634806 2.669534 8.621654 7.993199 47 H 11.257976 11.186910 4.656071 12.625294 12.564306 48 H 9.788240 8.844384 4.629661 11.017218 10.171139 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 5.076291 8.854079 0.000000 24 C 7.812905 2.538934 9.809072 0.000000 25 C 2.090476 7.665109 5.632906 7.936447 0.000000 26 C 8.854086 3.027680 11.109452 1.403571 9.051311 27 C 7.977964 3.776793 9.771481 1.403093 7.746642 28 C 9.890346 4.411200 12.214853 2.425722 9.873845 29 C 9.111366 4.959021 11.006290 2.426447 8.688078 30 C 10.011964 5.219550 12.173846 2.803581 9.712912 31 C 11.236837 6.624659 13.444652 4.232337 10.787684 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826410 6.132546 4.651839 3.870960 34 H 2.647395 4.612489 5.109530 6.054389 4.137541 35 H 6.407854 4.868184 5.731302 4.899209 6.525043 36 H 6.153341 5.780614 4.319322 6.397740 6.581118 37 H 7.009287 4.632296 5.934587 5.357812 7.592442 38 H 3.677857 5.671849 5.127317 5.626452 3.140402 39 H 4.690075 7.285652 3.373301 7.430877 4.281885 40 H 5.052406 8.513979 2.162603 9.986605 6.332229 41 H 5.781123 9.439605 2.145292 9.847988 5.544020 42 H 1.081150 6.945813 5.172674 8.202892 3.150063 43 H 7.615146 1.080629 9.825360 2.948841 8.472393 44 H 3.136140 8.483317 6.223774 8.498376 1.081456 45 H 9.005873 2.731110 11.351977 2.165337 9.430347 46 H 7.377265 4.041460 8.868314 2.147003 7.039628 47 H 10.741227 5.070964 13.204109 3.408790 10.785208 48 H 9.438788 5.900828 11.160669 3.409767 8.789128 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809164 6.141684 8.077185 7.520985 8.393963 33 H 5.726873 4.968821 6.830263 6.206238 7.042101 34 H 7.077971 6.518635 8.298406 7.825400 8.634203 35 H 6.239174 4.685518 7.179522 5.872943 7.027561 36 H 7.693940 6.363886 8.753250 7.604909 8.719584 37 H 6.521004 5.546209 7.618187 6.798566 7.744308 38 H 6.947217 5.287146 7.803122 6.362868 7.553255 39 H 8.816955 7.036634 9.704620 8.113048 9.396326 40 H 11.152706 10.249116 12.390739 11.580728 12.592618 41 H 11.227068 9.504580 12.162627 10.585361 11.875645 42 H 9.175441 8.528881 10.291990 9.718124 10.544347 43 H 2.920386 4.323121 4.256626 5.323694 5.300934 44 H 9.611866 8.158420 10.322142 8.977946 10.035307 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359732 3.254421 0.000000 34 H 9.995497 2.607709 1.779207 0.000000 35 H 8.269366 3.059453 4.260703 4.746758 0.000000 36 H 9.998977 2.497796 4.715414 4.528804 1.776171 37 H 9.053527 2.474963 4.853548 4.877972 1.774253 38 H 8.720714 4.034410 2.598004 3.460426 3.488484 39 H 10.545593 4.314896 4.529922 4.582021 3.542640 40 H 13.950593 4.493968 6.149611 4.651046 6.443969 41 H 13.021043 5.801972 6.602776 6.117935 5.556878 42 H 11.815346 4.914416 3.582833 2.547754 6.843738 43 H 6.635430 5.144817 4.667958 5.394803 5.924298 44 H 11.012762 6.969254 4.765678 5.189723 7.119830 45 H 4.581344 6.841922 5.913921 7.086136 6.709267 46 H 4.597524 5.574525 4.499396 6.023966 3.819587 47 H 2.675550 8.954864 7.709724 9.131193 8.201771 48 H 2.676029 8.049918 6.707833 8.356800 6.084854 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163708 4.706428 2.416180 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420315 7.186800 4.508975 5.358828 4.694180 43 H 6.815408 5.592007 6.667456 8.346794 9.353484 44 H 7.264907 8.338174 3.664635 4.667073 7.150658 45 H 8.008689 6.741387 7.463971 9.318894 11.187798 46 H 5.527911 4.924865 4.392524 6.023786 9.496664 47 H 9.741309 8.536274 8.827603 10.759998 13.291278 48 H 7.847304 7.205607 6.459359 8.091275 11.925099 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610272 0.000000 44 H 5.812577 4.167134 9.292791 0.000000 45 H 11.663402 9.204462 2.256683 10.073524 0.000000 46 H 8.488658 7.991901 4.794808 7.426739 4.297771 47 H 13.212218 11.095280 4.704868 11.240267 2.452712 48 H 10.531483 10.134548 6.345767 8.960595 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794845026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3063 353. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2470 949. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000593 -0.000003072 -0.000002114 2 9 0.000000399 -0.000002206 -0.000000485 3 9 -0.000000265 0.000001478 0.000000257 4 8 -0.000000286 0.000001464 0.000000619 5 7 0.000000127 -0.000000955 0.000002957 6 7 0.000000097 -0.000000269 -0.000001408 7 7 -0.000000187 0.000000405 0.000003784 8 7 0.000000029 -0.000000950 0.000005324 9 7 -0.000000409 0.000002208 -0.000000559 10 6 -0.000000008 0.000000102 0.000000183 11 6 0.000000092 -0.000000371 -0.000001579 12 6 0.000000186 -0.000001269 0.000001370 13 6 -0.000000076 0.000000455 0.000000190 14 6 -0.000000117 0.000001064 -0.000002738 15 6 0.000000192 -0.000001056 -0.000001667 16 6 0.000000125 -0.000000703 -0.000000115 17 6 -0.000000369 0.000001987 0.000000534 18 6 0.000000253 -0.000001217 -0.000001624 19 6 0.000000073 -0.000000393 -0.000000116 20 6 -0.000000428 0.000002353 0.000000571 21 6 0.000000223 -0.000001756 0.000003947 22 6 0.000000570 -0.000002776 -0.000001980 23 6 -0.000000214 0.000001153 0.000000221 24 6 0.000000128 -0.000000504 -0.000001396 25 6 -0.000000164 0.000000286 0.000005158 26 6 0.000000244 -0.000001396 -0.000001680 27 6 -0.000000188 0.000001090 -0.000000876 28 6 0.000000150 -0.000000735 -0.000001350 29 6 -0.000000407 0.000001812 -0.000000758 30 6 -0.000000200 0.000000894 -0.000000943 31 6 -0.000000071 0.000001692 -0.000000843 32 1 0.000000278 -0.000001302 -0.000001968 33 1 0.000000217 -0.000001435 0.000001412 34 1 0.000000398 -0.000002401 0.000000989 35 1 -0.000000295 0.000002001 -0.000002388 36 1 -0.000000208 0.000001548 -0.000002725 37 1 -0.000000025 0.000000688 -0.000003974 38 1 -0.000000310 0.000001525 0.000001796 39 1 -0.000000529 0.000002908 0.000000789 40 1 0.000000243 -0.000001329 -0.000000378 41 1 -0.000000645 0.000003549 0.000000839 42 1 0.000000411 -0.000002877 0.000003610 43 1 0.000000711 -0.000003762 -0.000002169 44 1 -0.000000369 0.000001235 0.000006072 45 1 0.000000524 -0.000002632 -0.000002065 46 1 -0.000000288 0.000001796 -0.000000713 47 1 0.000000311 -0.000001391 -0.000001674 48 1 -0.000000516 0.000003067 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000026 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -4.14D-11 DEPred=-3.75D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.50993750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34234 0.65766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 0.00000 2.10844 A38 2.19277 0.00000 -0.00000 0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 -0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 -0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 -0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 0.00000 1.92737 A55 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0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 -0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A83 2.09656 0.00000 -0.00000 0.00000 -0.00000 2.09656 A84 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13490 0.00000 -0.00000 0.00000 -0.00000 3.13490 D5 -2.80169 -0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 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 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.723662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716885 2.570069 2 9 0 -3.569142 -1.124063 1.740366 3 9 0 -7.011474 -1.113597 -1.428653 4 8 0 -0.871652 0.275454 -1.264313 5 7 0 -2.122072 2.042583 0.714947 6 7 0 1.547888 -1.021099 0.236545 7 7 0 -1.813706 2.737692 -0.402132 8 7 0 -3.474253 3.765173 0.724631 9 7 0 8.648139 0.957573 -1.666385 10 6 0 -1.559277 -0.214783 -0.140719 11 6 0 -0.888223 -1.566556 0.262669 12 6 0 -1.431731 0.804088 1.016688 13 6 0 -3.037259 -0.461095 -0.474551 14 6 0 -0.806520 -2.523749 -0.929635 15 6 0 0.476516 -1.386718 0.873040 16 6 0 -3.968857 -0.899545 0.467966 17 6 0 -3.518355 -0.256786 -1.770156 18 6 0 2.650207 -0.972065 1.061014 19 6 0 -5.304775 -1.125917 0.179645 20 6 0 -4.850678 -0.470442 -2.111017 21 6 0 -3.113234 2.666935 1.370271 22 6 0 2.403005 -1.318242 2.367218 23 6 0 -5.723123 -0.901911 -1.123833 24 6 0 3.945441 -0.566071 0.496037 25 6 0 -2.654866 3.758625 -0.352575 26 6 0 5.122832 -0.581148 1.259932 27 6 0 4.015329 -0.150221 -0.842190 28 6 0 6.332334 -0.190361 0.709828 29 6 0 5.219944 0.242297 -1.403917 30 6 0 6.388332 0.225258 -0.629192 31 6 0 7.633882 0.628811 -1.201118 32 1 0 -1.530538 -2.010861 1.029081 33 1 0 -0.372760 1.027408 1.169520 34 1 0 -1.852052 0.410563 1.942031 35 1 0 -0.151248 -2.114442 -1.699853 36 1 0 -1.797560 -2.688134 -1.360268 37 1 0 -0.407126 -3.488983 -0.607545 38 1 0 -1.065086 1.231423 -1.326213 39 1 0 -2.813443 0.072291 -2.525207 40 1 0 -5.990428 -1.464589 0.947107 41 1 0 -5.210737 -0.308449 -3.120715 42 1 0 -3.527655 2.296556 2.297612 43 1 0 3.086165 -1.357601 3.203580 44 1 0 -2.668040 4.520433 -1.120053 45 1 0 5.101815 -0.905730 2.294957 46 1 0 3.106859 -0.138786 -1.433686 47 1 0 7.236251 -0.206851 1.309286 48 1 0 5.262457 0.563335 -2.439337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081760 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334424 8.720328 3.128546 4.804542 7 N 5.937186 4.752368 6.550035 2.773705 1.351343 8 N 7.162647 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853058 15.797777 9.552663 11.083566 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678118 2.968165 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089022 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655308 19 C 6.536400 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965108 3.836207 6.109229 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143079 5.873794 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637320 11.138142 5.197247 6.608154 25 C 7.079312 5.390449 6.623936 4.017910 2.090042 26 C 4.703976 8.722155 12.439991 6.560443 7.724610 27 C 4.975928 8.071070 11.084333 4.923614 6.700803 28 C 6.078851 9.998652 13.545578 7.484092 8.744315 29 C 6.293705 9.434060 12.306367 6.093286 7.850848 30 C 6.767361 10.324087 13.490237 7.287885 8.805473 31 C 8.192130 11.714634 14.750397 8.513106 10.042345 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279242 3.895068 7.443584 2.595741 2.072995 34 H 3.419285 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949541 6.938151 2.533827 5.195793 36 H 4.783439 3.898557 5.446903 3.106342 5.176051 37 H 3.817940 4.593896 7.066406 3.849430 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755505 5.457060 42 H 5.872042 3.465960 6.136057 4.881241 2.131899 43 H 2.446990 6.818259 11.112130 6.188154 6.699274 44 H 8.012779 6.391738 7.120601 4.611689 3.131301 45 H 4.435238 8.691418 12.674394 7.053078 7.960749 46 H 4.906618 7.457504 10.165183 4.003602 6.059432 47 H 6.777928 10.852817 14.536718 8.520219 9.643205 48 H 7.117245 9.915361 12.429118 6.252268 8.165106 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687253 12.670910 0.000000 10 C 3.232174 2.974924 4.500667 10.387176 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431980 1.547241 13 C 4.673632 3.425574 4.414786 11.831382 1.535104 14 C 3.026743 5.382884 7.028793 10.102127 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930310 2.577881 17 C 5.502530 3.707319 4.733081 12.227387 2.548493 18 C 1.377410 5.985784 7.750070 6.865668 4.442678 19 C 6.853701 5.239608 5.250769 14.227880 3.868017 20 C 6.837831 4.736624 5.279761 13.581421 3.844575 21 C 6.050867 2.198907 1.324127 12.266748 3.605852 22 C 2.315013 6.473063 7.942377 7.775023 4.817369 23 C 7.398137 5.389907 5.500536 14.501214 4.333159 24 C 2.454108 6.699950 8.594404 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718785 4.127126 26 C 3.744476 7.867192 9.648156 4.833093 6.837151 27 C 2.830259 6.520073 8.595294 4.834193 5.618938 28 C 4.879042 8.727424 10.574291 3.510996 7.937352 29 C 4.215600 7.530127 9.619275 3.511841 6.911037 30 C 5.072751 8.581219 10.565720 2.592061 7.974756 31 C 6.467488 9.713016 11.701963 1.163303 9.292485 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959006 2.733402 4.160834 9.456418 2.160460 34 H 4.064226 3.303346 3.920077 11.116380 2.194224 35 H 2.798589 5.290657 7.175678 9.320279 2.832341 36 H 4.064583 5.509797 6.985934 11.067859 2.767949 37 H 3.259604 6.386873 7.987787 10.143511 3.502252 38 H 3.787309 1.919168 4.053386 9.723037 1.934201 39 H 5.276740 3.551237 4.963415 11.527756 2.709451 40 H 7.584708 6.076563 5.807843 15.066017 4.730801 41 H 7.580111 5.311260 5.864849 13.992367 4.714054 42 H 6.404371 3.228132 2.152663 12.874630 4.015817 43 H 3.358992 7.333575 8.684877 7.746750 5.836994 44 H 7.093870 2.103204 2.150176 11.876379 4.960919 45 H 4.108621 8.268812 9.891017 5.633875 7.126014 46 H 2.449191 5.792253 7.950488 5.653489 4.842558 47 H 5.845618 9.669592 11.438256 3.493412 8.914252 48 H 4.844461 7.677899 9.828152 3.495099 7.240523 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586220 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573364 7.050614 5.333496 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172386 6.703755 8.343256 6.612497 4.731478 27 C 5.222217 5.834089 7.069003 5.375083 4.122395 28 C 7.364123 7.833505 9.448033 7.687378 5.979007 29 C 6.584768 7.100685 8.339058 6.647874 5.508025 30 C 7.546805 8.012325 9.451813 7.707996 6.309100 31 C 8.921244 9.334598 10.751235 9.014030 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746535 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631541 5.712856 3.427753 5.394953 7.032609 42 H 5.102080 2.874217 3.940813 6.407420 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359830 6.873476 8.608856 6.922745 4.862776 46 H 4.569117 5.243295 6.226878 4.610494 3.714435 47 H 8.303691 8.731639 10.430327 8.664119 6.875785 48 H 7.047563 7.537521 8.590409 6.974366 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777038 4.309820 6.823138 4.539401 4.998121 22 C 6.662063 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921369 7.806377 1.470258 9.272541 9.174834 25 C 4.909012 4.344960 7.247169 5.582475 5.079244 26 C 9.131669 9.162792 2.511227 10.497561 10.528365 27 C 8.125591 7.591368 2.482171 9.426584 8.962062 28 C 10.328406 10.158288 3.780536 11.686688 11.536697 29 C 9.446788 8.760199 3.762195 10.730769 10.120545 30 C 10.475700 9.983818 4.273635 11.798672 11.357604 31 C 11.821390 11.201807 5.702373 13.129906 12.565848 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749542 34 H 2.893114 4.123379 4.791470 4.169901 5.118118 35 H 4.555168 3.846198 4.095798 5.573916 4.995642 36 H 3.354999 3.006759 5.346973 4.136715 3.847508 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709086 4.802747 7.097818 4.399688 5.370538 43 H 7.580681 8.340835 2.220200 8.922205 9.592991 44 H 5.795696 4.895660 7.950367 6.365757 5.536674 45 H 9.252838 9.552675 2.745433 10.621683 10.892851 46 H 7.366192 6.634802 2.669534 8.621650 7.993195 47 H 11.257979 11.186912 4.656071 12.625296 12.564307 48 H 9.788237 8.844380 4.629661 11.017216 10.171136 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076291 8.854079 0.000000 24 C 7.812906 2.538934 9.809071 0.000000 25 C 2.090476 7.665110 5.632906 7.936447 0.000000 26 C 8.854095 3.027680 11.109453 1.403571 9.051320 27 C 7.977955 3.776793 9.771479 1.403093 7.746632 28 C 9.890353 4.411200 12.214854 2.425722 9.873853 29 C 9.111358 4.959020 11.006288 2.426447 8.688068 30 C 10.011963 5.219550 12.173846 2.803580 9.712911 31 C 11.236837 6.624659 13.444652 4.232337 10.787683 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826411 6.132546 4.651839 3.870960 34 H 2.647395 4.612490 5.109530 6.054390 4.137541 35 H 6.407854 4.868183 5.731302 4.899209 6.525043 36 H 6.153341 5.780614 4.319321 6.397739 6.581119 37 H 7.009287 4.632296 5.934586 5.357812 7.592442 38 H 3.677857 5.671850 5.127317 5.626452 3.140402 39 H 4.690075 7.285652 3.373301 7.430877 4.281885 40 H 5.052406 8.513980 2.162603 9.986606 6.332228 41 H 5.781123 9.439605 2.145292 9.847987 5.544020 42 H 1.081150 6.945814 5.172674 8.202893 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472393 44 H 3.136140 8.483318 6.223774 8.498377 1.081456 45 H 9.005888 2.731110 11.351979 2.165337 9.430363 46 H 7.377249 4.041459 8.868311 2.147003 7.039609 47 H 10.741239 5.070964 13.204111 3.408790 10.785221 48 H 9.438774 5.900827 11.160666 3.409767 8.789111 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809164 6.141685 8.077185 7.520985 8.393963 33 H 5.726880 4.968814 6.830268 6.206232 7.042100 34 H 7.077977 6.518630 8.298410 7.825395 8.634203 35 H 6.239170 4.685522 7.179519 5.872947 7.027562 36 H 7.693936 6.363889 8.753247 7.604913 8.719584 37 H 6.520998 5.546215 7.618183 6.798572 7.744308 38 H 6.947222 5.287139 7.803125 6.362863 7.553255 39 H 8.816956 7.036632 9.704621 8.113045 9.396326 40 H 11.152707 10.249114 12.390740 11.580727 12.592618 41 H 11.227069 9.504578 12.162627 10.585359 11.875645 42 H 9.175449 8.528873 10.291997 9.718116 10.544347 43 H 2.920386 4.323120 4.256626 5.323693 5.300933 44 H 9.611875 8.158410 10.322150 8.977936 10.035306 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359732 3.254421 0.000000 34 H 9.995497 2.607709 1.779207 0.000000 35 H 8.269367 3.059453 4.260704 4.746758 0.000000 36 H 9.998977 2.497796 4.715414 4.528804 1.776171 37 H 9.053528 2.474963 4.853548 4.877972 1.774253 38 H 8.720713 4.034410 2.598004 3.460426 3.488484 39 H 10.545593 4.314896 4.529922 4.582021 3.542639 40 H 13.950593 4.493968 6.149611 4.651046 6.443969 41 H 13.021043 5.801972 6.602776 6.117936 5.556878 42 H 11.815345 4.914416 3.582833 2.547754 6.843738 43 H 6.635429 5.144818 4.667958 5.394803 5.924298 44 H 11.012761 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841920 5.913933 7.086145 6.709260 46 H 4.597525 5.574526 4.499382 6.023956 3.819597 47 H 2.675550 8.954863 7.709732 9.131201 8.201766 48 H 2.676029 8.049919 6.707823 8.356792 6.084861 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420315 7.186800 4.508975 5.358828 4.694180 43 H 6.815409 5.592008 6.667455 8.346794 9.353484 44 H 7.264907 8.338174 3.664635 4.667073 7.150658 45 H 8.008683 6.741376 7.463978 9.318896 11.187801 46 H 5.527919 4.924878 4.392511 6.023782 9.496661 47 H 9.741305 8.536266 8.827610 10.760000 13.291280 48 H 7.847310 7.205617 6.459350 8.091271 11.925096 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485037 7.610273 0.000000 44 H 5.812577 4.167134 9.292791 0.000000 45 H 11.663403 9.204477 2.256685 10.073540 0.000000 46 H 8.488654 7.991886 4.794807 7.426719 4.297771 47 H 13.212219 11.095292 4.704869 11.240280 2.452712 48 H 10.531481 10.134536 6.345766 8.960577 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794979975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2310 1789. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.64D-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 0.000000582 -0.000003077 -0.000002100 2 9 0.000000393 -0.000002202 -0.000000519 3 9 -0.000000276 0.000001476 0.000000254 4 8 -0.000000271 0.000001469 0.000000614 5 7 0.000000183 -0.000001010 0.000002947 6 7 0.000000114 -0.000000263 -0.000001400 7 7 -0.000000214 0.000000413 0.000003803 8 7 0.000000069 -0.000000912 0.000005231 9 7 -0.000000364 0.000002224 -0.000000579 10 6 -0.000000007 0.000000106 0.000000176 11 6 0.000000091 -0.000000363 -0.000001560 12 6 0.000000176 -0.000001253 0.000001369 13 6 -0.000000093 0.000000449 0.000000201 14 6 -0.000000120 0.000001055 -0.000002734 15 6 0.000000211 -0.000001057 -0.000001673 16 6 0.000000138 -0.000000711 -0.000000073 17 6 -0.000000375 0.000001988 0.000000523 18 6 0.000000231 -0.000001218 -0.000001623 19 6 0.000000087 -0.000000393 -0.000000104 20 6 -0.000000428 0.000002356 0.000000563 21 6 0.000000222 -0.000001760 0.000003943 22 6 0.000000570 -0.000002774 -0.000002003 23 6 -0.000000210 0.000001157 0.000000210 24 6 0.000000101 -0.000000508 -0.000001408 25 6 -0.000000216 0.000000318 0.000005202 26 6 0.000000295 -0.000001382 -0.000001681 27 6 -0.000000159 0.000001102 -0.000000909 28 6 0.000000166 -0.000000696 -0.000001455 29 6 -0.000000322 0.000001803 -0.000000700 30 6 -0.000000152 0.000000904 -0.000000958 31 6 -0.000000275 0.000001626 -0.000000751 32 1 0.000000277 -0.000001299 -0.000001973 33 1 0.000000218 -0.000001436 0.000001411 34 1 0.000000396 -0.000002405 0.000000994 35 1 -0.000000289 0.000002006 -0.000002395 36 1 -0.000000213 0.000001547 -0.000002728 37 1 -0.000000025 0.000000688 -0.000003974 38 1 -0.000000312 0.000001517 0.000001803 39 1 -0.000000529 0.000002909 0.000000788 40 1 0.000000240 -0.000001331 -0.000000377 41 1 -0.000000646 0.000003550 0.000000842 42 1 0.000000400 -0.000002890 0.000003638 43 1 0.000000714 -0.000003763 -0.000002163 44 1 -0.000000364 0.000001215 0.000006088 45 1 0.000000516 -0.000002621 -0.000002046 46 1 -0.000000289 0.000001779 -0.000000713 47 1 0.000000281 -0.000001379 -0.000001672 48 1 -0.000000525 0.000003043 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001649 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 0.000000013 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -4.55D-12 DEPred=-4.72D-12 R= 9.63D-01 Trust test= 9.63D-01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.36125485D-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= 5.38259594D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 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2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 -0.00000 -0.00000 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1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 -0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93367 0.00000 0.00000 0.00000 0.00000 1.93368 D64 -1.23943 0.00000 0.00000 0.00000 0.00000 -1.23942 D65 -2.16757 0.00000 0.00000 0.00000 0.00000 -2.16756 D66 0.94252 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D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D104 -3.13254 -0.00000 0.00000 0.00000 0.00000 -3.13253 D105 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 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=-1.074519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716887 2.570071 2 9 0 -3.569142 -1.124057 1.740369 3 9 0 -7.011475 -1.113599 -1.428648 4 8 0 -0.871652 0.275446 -1.264316 5 7 0 -2.122068 2.042584 0.714938 6 7 0 1.547887 -1.021101 0.236547 7 7 0 -1.813702 2.737688 -0.402143 8 7 0 -3.474245 3.765177 0.724617 9 7 0 8.648133 0.957588 -1.666381 10 6 0 -1.559277 -0.214785 -0.140719 11 6 0 -0.888224 -1.566558 0.262673 12 6 0 -1.431729 0.804089 1.016684 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806522 -2.523755 -0.929628 15 6 0 0.476515 -1.386719 0.873044 16 6 0 -3.968857 -0.899543 0.467969 17 6 0 -3.518355 -0.256792 -1.770156 18 6 0 2.650206 -0.972067 1.061015 19 6 0 -5.304776 -1.125915 0.179649 20 6 0 -4.850679 -0.470448 -2.111016 21 6 0 -3.113228 2.666941 1.370261 22 6 0 2.403005 -1.318244 2.367219 23 6 0 -5.723124 -0.901913 -1.123829 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654859 3.758624 -0.352590 26 6 0 5.122836 -0.581177 1.259924 27 6 0 4.015321 -0.150189 -0.842179 28 6 0 6.332338 -0.190386 0.709821 29 6 0 5.219936 0.242333 -1.403905 30 6 0 6.388329 0.225265 -0.629189 31 6 0 7.633878 0.628823 -1.201114 32 1 0 -1.530540 -2.010860 1.029087 33 1 0 -0.372758 1.027408 1.169515 34 1 0 -1.852051 0.410568 1.942028 35 1 0 -0.151250 -2.114451 -1.699848 36 1 0 -1.797562 -2.688140 -1.360260 37 1 0 -0.407129 -3.488989 -0.607535 38 1 0 -1.065084 1.231416 -1.326219 39 1 0 -2.813443 0.072281 -2.525208 40 1 0 -5.990429 -1.464584 0.947113 41 1 0 -5.210738 -0.308458 -3.120714 42 1 0 -3.527649 2.296566 2.297604 43 1 0 3.086166 -1.357601 3.203581 44 1 0 -2.668032 4.520429 -1.120071 45 1 0 5.101824 -0.905788 2.294940 46 1 0 3.106847 -0.138732 -1.433668 47 1 0 7.236259 -0.206899 1.309271 48 1 0 5.262444 0.563396 -2.439318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081764 3.629484 6.201835 2.933217 0.000000 6 N 2.562413 5.334423 8.720328 3.128545 4.804539 7 N 5.937190 4.752368 6.550036 2.773704 1.351343 8 N 7.162652 4.994534 6.399297 4.786185 2.189932 9 N 9.353060 12.853055 15.797775 9.552658 11.083553 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382712 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655306 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836210 6.109231 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143080 5.873797 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637319 11.138141 5.197246 6.608150 25 C 7.079316 5.390451 6.623938 4.017910 2.090042 26 C 4.703976 8.722157 12.439992 6.560448 7.724621 27 C 4.975927 8.071063 11.084329 4.923603 6.700777 28 C 6.078851 9.998653 13.545579 7.484095 8.744321 29 C 6.293704 9.434054 12.306363 6.093276 7.850823 30 C 6.767361 10.324084 13.490235 7.287882 8.805463 31 C 8.192129 11.714630 14.750396 8.513102 10.042333 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279247 3.895068 7.443584 2.595742 2.072995 34 H 3.419290 2.311740 6.348559 3.355605 2.059644 35 H 4.382082 4.949541 6.938152 2.533827 5.195793 36 H 4.783438 3.898558 5.446903 3.106342 5.176051 37 H 3.817936 4.593896 7.066406 3.849430 5.940391 38 H 5.212327 4.606791 6.392899 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872047 3.465963 6.136059 4.881241 2.131899 43 H 2.446990 6.818259 11.112131 6.188156 6.699277 44 H 8.012783 6.391740 7.120603 4.611688 3.131301 45 H 4.435237 8.691424 12.674397 7.053087 7.960774 46 H 4.906617 7.457493 10.165177 4.003583 6.059389 47 H 6.777928 10.852821 14.536720 8.520224 9.643220 48 H 7.117244 9.915351 12.429113 6.252253 8.165068 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687238 12.670891 0.000000 10 C 3.232173 2.974924 4.500668 10.387171 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431972 1.547241 13 C 4.673631 3.425574 4.414788 11.831379 1.535104 14 C 3.026744 5.382883 7.028794 10.102132 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316391 4.697885 12.930307 2.577881 17 C 5.502530 3.707319 4.733083 12.227384 2.548493 18 C 1.377410 5.985782 7.750068 6.865668 4.442678 19 C 6.853700 5.239609 5.250773 14.227877 3.868017 20 C 6.837830 4.736624 5.279764 13.581418 3.844575 21 C 6.050864 2.198907 1.324127 12.266732 3.605853 22 C 2.315013 6.473065 7.942379 7.775022 4.817370 23 C 7.398137 5.389907 5.500540 14.501211 4.333159 24 C 2.454108 6.699945 8.594398 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718767 4.127126 26 C 3.744475 7.867203 9.648168 4.833093 6.837154 27 C 2.830260 6.520044 8.595263 4.834193 5.618929 28 C 4.879041 8.727430 10.574297 3.510996 7.937354 29 C 4.215601 7.530098 9.619242 3.511841 6.911029 30 C 5.072751 8.581208 10.565706 2.592061 7.974753 31 C 6.467488 9.713003 11.701946 1.163303 9.292481 32 H 3.329332 4.967626 6.101910 10.939955 2.143632 33 H 2.959002 2.733402 4.160834 9.456408 2.160460 34 H 4.064224 3.303346 3.920077 11.116372 2.194224 35 H 2.798590 5.290656 7.175678 9.320284 2.832340 36 H 4.064584 5.509796 6.985935 11.067863 2.767949 37 H 3.259606 6.386872 7.987788 10.143519 3.502252 38 H 3.787306 1.919166 4.053385 9.723029 1.934201 39 H 5.276739 3.551236 4.963416 11.527753 2.709451 40 H 7.584708 6.076564 5.807847 15.066014 4.730802 41 H 7.580110 5.311260 5.864851 13.992365 4.714054 42 H 6.404368 3.228132 2.152663 12.874615 4.015818 43 H 3.358992 7.333576 8.684879 7.746749 5.836996 44 H 7.093866 2.103204 2.150176 11.876358 4.960919 45 H 4.108619 8.268838 9.891046 5.633875 7.126022 46 H 2.449194 5.792205 7.950439 5.653489 4.842542 47 H 5.845617 9.669608 11.438274 3.493412 8.914257 48 H 4.844462 7.677855 9.828103 3.495099 7.240510 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573361 7.050613 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703764 8.343259 6.612491 4.731477 27 C 5.222218 5.834071 7.068996 5.375095 4.122396 28 C 7.364123 7.833510 9.448035 7.687374 5.979006 29 C 6.584769 7.100666 8.339051 6.647885 5.508026 30 C 7.546806 8.012318 9.451810 7.708000 6.309100 31 C 8.921244 9.334590 10.751232 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734852 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631541 5.712856 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940815 6.407422 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498933 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359828 6.873495 8.608862 6.922732 4.862774 46 H 4.569119 5.243263 6.226866 4.610515 3.714436 47 H 8.303690 8.731651 10.430331 8.664111 6.875784 48 H 7.047565 7.537495 8.590399 6.974383 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309821 6.823136 4.539404 4.998123 22 C 6.662064 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806377 1.470258 9.272540 9.174834 25 C 4.909014 4.344961 7.247167 5.582477 5.079245 26 C 9.131672 9.162794 2.511226 10.497563 10.528366 27 C 8.125584 7.591363 2.482171 9.426579 8.962058 28 C 10.328407 10.158289 3.780536 11.686689 11.536699 29 C 9.446782 8.760193 3.762194 10.730764 10.120541 30 C 10.475698 9.983816 4.273635 11.798670 11.357602 31 C 11.821387 11.201804 5.702373 13.129903 12.565846 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626014 5.471877 5.749542 34 H 2.893114 4.123378 4.791470 4.169900 5.118117 35 H 4.555168 3.846198 4.095798 5.573916 4.995642 36 H 3.355000 3.006758 5.346973 4.136716 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023927 2.903512 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709089 4.802748 7.097817 4.399692 5.370540 43 H 7.580682 8.340836 2.220200 8.922206 9.592992 44 H 5.795697 4.895661 7.950365 6.365759 5.536675 45 H 9.252844 9.552680 2.745432 10.621687 10.892855 46 H 7.366182 6.634792 2.669534 8.621642 7.993188 47 H 11.257982 11.186916 4.656071 12.625299 12.564310 48 H 9.788228 8.844372 4.629661 11.017208 10.171129 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076294 8.854079 0.000000 24 C 7.812901 2.538933 9.809071 0.000000 25 C 2.090476 7.665112 5.632908 7.936441 0.000000 26 C 8.854106 3.027680 11.109455 1.403571 9.051332 27 C 7.977928 3.776792 9.771475 1.403093 7.746601 28 C 9.890360 4.411200 12.214855 2.425722 9.873859 29 C 9.111330 4.959019 11.006284 2.426447 8.688035 30 C 10.011951 5.219549 12.173844 2.803580 9.712898 31 C 11.236823 6.624658 13.444650 4.232337 10.787667 32 H 4.950063 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651835 3.870960 34 H 2.647395 4.612492 5.109529 6.054387 4.137541 35 H 6.407854 4.868182 5.731302 4.899210 6.525042 36 H 6.153342 5.780613 4.319322 6.397741 6.581119 37 H 7.009288 4.632294 5.934586 5.357814 7.592442 38 H 3.677857 5.671851 5.127317 5.626449 3.140401 39 H 4.690076 7.285653 3.373301 7.430876 4.281885 40 H 5.052409 8.513980 2.162603 9.986604 6.332231 41 H 5.781124 9.439606 2.145292 9.847987 5.544022 42 H 1.081150 6.945816 5.172676 8.202888 3.150063 43 H 7.615149 1.080629 9.825361 2.948840 8.472395 44 H 3.136140 8.483320 6.223776 8.498370 1.081456 45 H 9.005915 2.731111 11.351982 2.165336 9.430392 46 H 7.377205 4.041458 8.868304 2.147003 7.039558 47 H 10.741255 5.070964 13.204114 3.408790 10.785239 48 H 9.438732 5.900826 11.160660 3.409767 8.789061 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141686 8.077184 7.520987 8.393963 33 H 5.726890 4.968791 6.830274 6.206211 7.042092 34 H 7.077985 6.518613 8.298416 7.825380 8.634197 35 H 6.239163 4.685535 7.179515 5.872959 7.027565 36 H 7.693931 6.363900 8.753244 7.604923 8.719588 37 H 6.520988 5.546234 7.618177 6.798590 7.744314 38 H 6.947229 5.287121 7.803129 6.362845 7.553248 39 H 8.816958 7.036626 9.704623 8.113039 9.396324 40 H 11.152709 10.249109 12.390741 11.580722 12.592616 41 H 11.227070 9.504575 12.162628 10.585355 11.875643 42 H 9.175461 8.528848 10.292003 9.718090 10.544336 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611888 8.158376 10.322157 8.977901 10.035291 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359723 3.254421 0.000000 34 H 9.995490 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260703 4.746758 0.000000 36 H 9.998981 2.497796 4.715414 4.528804 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460425 3.488484 39 H 10.545590 4.314896 4.529922 4.582020 3.542639 40 H 13.950590 4.493968 6.149611 4.651045 6.443969 41 H 13.021041 5.801972 6.602776 6.117935 5.556878 42 H 11.815332 4.914418 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667959 5.394806 5.924297 44 H 11.012743 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841917 5.913956 7.086164 6.709246 46 H 4.597525 5.574529 4.499344 6.023929 3.819622 47 H 2.675550 8.954861 7.709746 9.131212 8.201758 48 H 2.676029 8.049922 6.707792 8.356769 6.084879 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420317 7.186802 4.508975 5.358829 4.694184 43 H 6.815408 5.592006 6.667457 8.346795 9.353485 44 H 7.264907 8.338174 3.664634 4.667073 7.150660 45 H 8.008671 6.741354 7.463993 9.318900 11.187805 46 H 5.527938 4.924910 4.392478 6.023771 9.496653 47 H 9.741297 8.536254 8.827619 10.760004 13.291283 48 H 7.847326 7.205644 6.459323 8.091262 11.925089 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812579 4.167134 9.292793 0.000000 45 H 11.663407 9.204504 2.256688 10.073569 0.000000 46 H 8.488648 7.991846 4.794805 7.426665 4.297771 47 H 13.212222 11.095308 4.704869 11.240298 2.452713 48 H 10.531475 10.134497 6.345764 8.960522 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796207716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2825 2633. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000626 -0.000003058 -0.000002123 2 9 0.000000406 -0.000002213 -0.000000458 3 9 -0.000000257 0.000001479 0.000000256 4 8 -0.000000264 0.000001430 0.000000628 5 7 -0.000000003 -0.000000873 0.000003056 6 7 0.000000002 -0.000000248 -0.000001492 7 7 -0.000000109 0.000000401 0.000003724 8 7 0.000000010 -0.000001093 0.000005448 9 7 -0.000000384 0.000002210 -0.000000570 10 6 -0.000000040 0.000000088 0.000000169 11 6 0.000000116 -0.000000372 -0.000001577 12 6 0.000000209 -0.000001323 0.000001380 13 6 -0.000000081 0.000000457 0.000000197 14 6 -0.000000119 0.000001066 -0.000002739 15 6 0.000000203 -0.000001069 -0.000001639 16 6 0.000000118 -0.000000684 -0.000000190 17 6 -0.000000351 0.000001982 0.000000565 18 6 0.000000301 -0.000001237 -0.000001578 19 6 0.000000072 -0.000000395 -0.000000124 20 6 -0.000000424 0.000002358 0.000000571 21 6 0.000000207 -0.000001741 0.000003964 22 6 0.000000490 -0.000002797 -0.000001920 23 6 -0.000000218 0.000001145 0.000000258 24 6 0.000000159 -0.000000494 -0.000001394 25 6 -0.000000146 0.000000341 0.000005100 26 6 0.000000300 -0.000001381 -0.000001649 27 6 -0.000000166 0.000001103 -0.000000955 28 6 0.000000148 -0.000000683 -0.000001461 29 6 -0.000000267 0.000001804 -0.000000712 30 6 -0.000000122 0.000000919 -0.000000988 31 6 -0.000000298 0.000001622 -0.000000741 32 1 0.000000286 -0.000001290 -0.000001982 33 1 0.000000222 -0.000001434 0.000001413 34 1 0.000000408 -0.000002385 0.000000976 35 1 -0.000000299 0.000001994 -0.000002387 36 1 -0.000000197 0.000001548 -0.000002721 37 1 -0.000000027 0.000000692 -0.000003978 38 1 -0.000000329 0.000001534 0.000001801 39 1 -0.000000535 0.000002912 0.000000785 40 1 0.000000246 -0.000001329 -0.000000383 41 1 -0.000000651 0.000003552 0.000000830 42 1 0.000000453 -0.000002848 0.000003534 43 1 0.000000718 -0.000003762 -0.000002170 44 1 -0.000000365 0.000001259 0.000006046 45 1 0.000000514 -0.000002611 -0.000002058 46 1 -0.000000311 0.000001769 -0.000000720 47 1 0.000000282 -0.000001377 -0.000001664 48 1 -0.000000533 0.000003032 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006046 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 0.000000091 RMS 0.000000019 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -2.64D-11 DEPred=-1.07D-12 R= 2.45D+01 Trust test= 2.45D+01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.11187735D-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= 5.38259592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13490 -0.00000 0.00000 0.00001 0.00001 3.13490 D5 -2.80169 0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 -0.00000 -0.00000 1.40044 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 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0.00000 0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 0.00000 0.00000 1.24953 D32 -2.98549 -0.00000 0.00000 0.00000 0.00000 -2.98549 D33 -2.99048 -0.00000 0.00000 0.00000 0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 0.00000 0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 0.00000 0.00000 1.22749 D36 1.17589 -0.00000 0.00000 0.00000 0.00000 1.17589 D37 -2.93748 0.00000 0.00000 0.00000 0.00000 -2.93748 D38 -0.88932 -0.00000 0.00000 0.00000 0.00000 -0.88932 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 -0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 -0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 -0.00001 -0.00001 1.93367 D64 -1.23942 -0.00000 0.00000 -0.00000 -0.00000 -1.23943 D65 -2.16756 -0.00000 0.00000 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0.00000 0.00000 3.13220 D84 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13772 0.00000 0.00000 -0.00001 -0.00001 -3.13772 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13964 D88 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D89 -3.06631 -0.00000 0.00000 -0.00006 -0.00006 -3.06637 D90 0.07583 -0.00000 0.00000 -0.00006 -0.00006 0.07577 D91 0.07831 -0.00000 0.00000 -0.00006 -0.00006 0.07825 D92 -3.06273 -0.00000 0.00000 -0.00006 -0.00006 -3.06279 D93 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D102 0.00960 -0.00000 0.00000 -0.00001 -0.00001 0.00960 D103 0.00334 0.00000 0.00000 -0.00000 -0.00000 0.00334 D104 -3.13253 -0.00000 0.00000 -0.00001 -0.00001 -3.13254 D105 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14078 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00001 0.00001 3.13422 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.957246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716889 2.570063 2 9 0 -3.569141 -1.124068 1.740363 3 9 0 -7.011475 -1.113592 -1.428654 4 8 0 -0.871653 0.275459 -1.264313 5 7 0 -2.122072 2.042581 0.714955 6 7 0 1.547889 -1.021099 0.236542 7 7 0 -1.813708 2.737694 -0.402121 8 7 0 -3.474256 3.765169 0.724646 9 7 0 8.648142 0.957564 -1.666387 10 6 0 -1.559277 -0.214781 -0.140720 11 6 0 -0.888223 -1.566556 0.262663 12 6 0 -1.431730 0.804085 1.016691 13 6 0 -3.037259 -0.461093 -0.474552 14 6 0 -0.806519 -2.523745 -0.929644 15 6 0 0.476516 -1.386719 0.873035 16 6 0 -3.968856 -0.899545 0.467964 17 6 0 -3.518356 -0.256779 -1.770156 18 6 0 2.650207 -0.972065 1.061011 19 6 0 -5.304775 -1.125917 0.179643 20 6 0 -4.850679 -0.470434 -2.111017 21 6 0 -3.113235 2.666929 1.370282 22 6 0 2.403004 -1.318245 2.367215 23 6 0 -5.723123 -0.901907 -1.123834 24 6 0 3.945441 -0.566071 0.496036 25 6 0 -2.654870 3.758627 -0.352560 26 6 0 5.122825 -0.581111 1.259943 27 6 0 4.015338 -0.150259 -0.842203 28 6 0 6.332328 -0.190326 0.709838 29 6 0 5.219953 0.242256 -1.403929 30 6 0 6.388334 0.225253 -0.629193 31 6 0 7.633885 0.628804 -1.201119 32 1 0 -1.530538 -2.010864 1.029074 33 1 0 -0.372759 1.027405 1.169522 34 1 0 -1.852050 0.410557 1.942033 35 1 0 -0.151247 -2.114435 -1.699861 36 1 0 -1.797559 -2.688128 -1.360278 37 1 0 -0.407125 -3.488980 -0.607558 38 1 0 -1.065088 1.231428 -1.326210 39 1 0 -2.813444 0.072300 -2.525206 40 1 0 -5.990428 -1.464592 0.947104 41 1 0 -5.210738 -0.308438 -3.120714 42 1 0 -3.527655 2.296546 2.297622 43 1 0 3.086164 -1.357609 3.203577 44 1 0 -2.668045 4.520438 -1.120036 45 1 0 5.101803 -0.905659 2.294978 46 1 0 3.106873 -0.138852 -1.433707 47 1 0 7.236239 -0.206787 1.309306 48 1 0 5.262472 0.563264 -2.439358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437953 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081756 3.629482 6.201834 2.933218 0.000000 6 N 2.562413 5.334424 8.720329 3.128547 4.804543 7 N 5.937184 4.752367 6.550035 2.773706 1.351343 8 N 7.162643 4.994529 6.399291 4.786186 2.189932 9 N 9.353061 12.853060 15.797779 9.552666 11.083572 10 C 3.864939 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678115 2.968165 6.386763 2.407511 1.449651 13 C 5.019021 2.372400 4.138896 2.419934 2.919054 14 C 3.914325 4.089024 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230214 1.352472 3.591727 3.738193 3.482488 17 C 6.260102 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258187 9.978304 4.400789 5.655307 19 C 6.536398 2.334154 2.345122 4.868412 4.522780 20 C 7.405036 4.111290 2.355485 4.135930 4.663332 21 C 5.965104 3.836205 6.109227 4.205343 1.342262 22 C 1.712383 6.008091 10.152975 5.143079 5.873791 23 C 7.497420 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637320 11.138142 5.197249 6.608155 25 C 7.079309 5.390448 6.623934 4.017911 2.090042 26 C 4.703977 8.722149 12.439989 6.560438 7.724591 27 C 4.975929 8.071076 11.084337 4.923626 6.700827 28 C 6.078852 9.998647 13.545577 7.484088 8.744300 29 C 6.293705 9.434066 12.306371 6.093297 7.850871 30 C 6.767362 10.324088 13.490238 7.287888 8.805478 31 C 8.192130 11.714635 14.750399 8.513109 10.042350 32 H 2.768076 2.334147 6.073400 3.304697 4.108407 33 H 3.279240 3.895068 7.443584 2.595741 2.072995 34 H 3.419281 2.311741 6.348561 3.355605 2.059644 35 H 4.382085 4.949542 6.938153 2.533827 5.195794 36 H 4.783440 3.898559 5.446904 3.106342 5.176051 37 H 3.817942 4.593897 7.066407 3.849430 5.940391 38 H 5.212324 4.606790 6.392897 0.977305 2.437527 39 H 6.470054 4.494158 4.498025 2.324151 3.854692 40 H 6.937720 2.570573 2.609591 5.841233 5.226694 41 H 8.360617 5.195206 2.598845 4.755505 5.457060 42 H 5.872037 3.465957 6.136056 4.881241 2.131899 43 H 2.446989 6.818256 11.112129 6.188155 6.699272 44 H 8.012776 6.391737 7.120599 4.611690 3.131302 45 H 4.435239 8.691408 12.674390 7.053068 7.960714 46 H 4.906618 7.457515 10.165191 4.003625 6.059477 47 H 6.777929 10.852809 14.536715 8.520211 9.643179 48 H 7.117245 9.915370 12.429125 6.252284 8.165144 6 7 8 9 10 6 N 0.000000 7 N 5.082987 0.000000 8 N 6.954750 2.254490 0.000000 9 N 7.612479 10.687261 12.670920 0.000000 10 C 3.232175 2.974925 4.500667 10.387178 0.000000 11 C 2.496566 4.452531 5.943760 10.051600 1.562155 12 C 3.580232 2.428534 3.609047 10.431984 1.547242 13 C 4.673633 3.425574 4.414785 11.831385 1.535104 14 C 3.026742 5.382885 7.028793 10.102124 2.553499 15 C 1.298708 4.886915 6.494041 8.872418 2.558435 16 C 5.522935 4.316390 4.697880 12.930311 2.577881 17 C 5.502531 3.707319 4.733081 12.227390 2.548493 18 C 1.377410 5.985784 7.750069 6.865668 4.442678 19 C 6.853702 5.239608 5.250767 14.227882 3.868017 20 C 6.837831 4.736624 5.279760 13.581423 3.844575 21 C 6.050867 2.198907 1.324127 12.266755 3.605852 22 C 2.315013 6.473061 7.942374 7.775024 4.817368 23 C 7.398138 5.389906 5.500534 14.501216 4.333159 24 C 2.454108 6.699952 8.594406 5.395640 5.552548 25 C 6.391870 1.323749 1.353444 11.718795 4.127126 26 C 3.744477 7.867173 9.648134 4.833093 6.837145 27 C 2.830258 6.520101 8.595324 4.834193 5.618948 28 C 4.879043 8.727409 10.574273 3.510996 7.937348 29 C 4.215599 7.530154 9.619305 3.511841 6.911046 30 C 5.072751 8.581225 10.565726 2.592061 7.974758 31 C 6.467488 9.713024 11.701972 1.163303 9.292487 32 H 3.329332 4.967626 6.101908 10.939954 2.143632 33 H 2.959005 2.733402 4.160835 9.456422 2.160460 34 H 4.064225 3.303346 3.920077 11.116382 2.194225 35 H 2.798589 5.290658 7.175679 9.320276 2.832341 36 H 4.064583 5.509798 6.985933 11.067856 2.767949 37 H 3.259604 6.386873 7.987786 10.143507 3.502252 38 H 3.787311 1.919169 4.053386 9.723043 1.934201 39 H 5.276741 3.551238 4.963416 11.527759 2.709451 40 H 7.584708 6.076562 5.807840 15.066018 4.730801 41 H 7.580112 5.311260 5.864848 13.992369 4.714054 42 H 6.404370 3.228132 2.152663 12.874636 4.015816 43 H 3.358992 7.333574 8.684875 7.746752 5.836994 44 H 7.093873 2.103204 2.150176 11.876390 4.960920 45 H 4.108624 8.268776 9.890974 5.633874 7.126003 46 H 2.449188 5.792306 7.950542 5.653489 4.842576 47 H 5.845619 9.669566 11.438224 3.493412 8.914244 48 H 4.844459 7.677943 9.828201 3.495099 7.240536 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675767 4.451841 5.913232 4.280113 2.220857 19 C 4.439256 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909164 2.534299 3.632314 6.128107 5.437429 22 C 3.914456 4.586217 6.197323 4.756421 2.438978 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573364 7.050615 5.333496 3.584555 25 C 5.644211 3.478539 4.238766 6.574011 6.146726 26 C 6.172387 6.703741 8.343252 6.612507 4.731479 27 C 5.222215 5.834107 7.069011 5.375071 4.122395 28 C 7.364125 7.833493 9.448030 7.687385 5.979007 29 C 6.584766 7.100701 8.339065 6.647863 5.508024 30 C 7.546805 8.012328 9.451815 7.707994 6.309100 31 C 8.921243 9.334601 10.751237 9.014027 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129725 35 H 2.166750 4.187726 3.544572 1.090940 2.746535 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734850 3.784897 3.750723 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613992 6.467837 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102079 2.874217 3.940813 6.407420 5.623990 43 H 4.948573 5.465049 7.199214 5.796237 3.498933 44 H 6.490849 4.461541 5.036726 7.288486 6.982485 45 H 6.359834 6.873449 8.608848 6.922764 4.862779 46 H 4.569114 5.243329 6.226891 4.610470 3.714433 47 H 8.303693 8.731620 10.430321 8.664130 6.875786 48 H 7.047560 7.537548 8.590420 6.974347 6.138385 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824830 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777037 4.309820 6.823136 4.539400 4.998120 22 C 6.662061 7.301167 1.373723 8.014506 8.566753 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921370 7.806379 1.470258 9.272542 9.174836 25 C 4.909011 4.344959 7.247169 5.582473 5.079243 26 C 9.131665 9.162789 2.511227 10.497557 10.528362 27 C 8.125597 7.591375 2.482171 9.426589 8.962068 28 C 10.328403 10.158285 3.780537 11.686685 11.536696 29 C 9.446794 8.760206 3.762195 10.730774 10.120551 30 C 10.475702 9.983820 4.273636 11.798673 11.357606 31 C 11.821391 11.201809 5.702374 13.129907 12.565850 32 H 2.737749 3.855375 4.307987 3.968568 4.822492 33 H 4.139715 4.492841 3.626014 5.471877 5.749542 34 H 2.893115 4.123379 4.791468 4.169901 5.118118 35 H 4.555169 3.846199 4.095799 5.573918 4.995643 36 H 3.355001 3.006759 5.346974 4.136717 3.847508 37 H 4.532973 4.634491 4.297238 5.494609 5.578278 38 H 4.023926 2.903510 4.935345 5.079332 4.224093 39 H 3.352392 1.084110 6.618394 3.867643 2.148590 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709084 4.802747 7.097816 4.399687 5.370538 43 H 7.580680 8.340834 2.220200 8.922203 9.592990 44 H 5.795694 4.895660 7.950368 6.365755 5.536673 45 H 9.252831 9.552669 2.745434 10.621677 10.892847 46 H 7.366203 6.634814 2.669534 8.621660 7.993205 47 H 11.257972 11.186907 4.656071 12.625291 12.564304 48 H 9.788246 8.844390 4.629661 11.017224 10.171144 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 5.076290 8.854078 0.000000 24 C 7.812906 2.538934 9.809072 0.000000 25 C 2.090476 7.665108 5.632905 7.936449 0.000000 26 C 8.854074 3.027680 11.109451 1.403572 9.051299 27 C 7.977981 3.776794 9.771485 1.403093 7.746664 28 C 9.890337 4.411200 12.214852 2.425722 9.873836 29 C 9.111384 4.959022 11.006293 2.426447 8.688100 30 C 10.011968 5.219551 12.173848 2.803581 9.712919 31 C 11.236843 6.624660 13.444654 4.232338 10.787692 32 H 4.950061 4.212255 4.841752 5.688401 6.038217 33 H 3.199774 3.826408 6.132546 4.651839 3.870960 34 H 2.647395 4.612485 5.109531 6.054388 4.137541 35 H 6.407854 4.868184 5.731303 4.899209 6.525044 36 H 6.153340 5.780614 4.319323 6.397739 6.581119 37 H 7.009286 4.632298 5.934587 5.357811 7.592442 38 H 3.677858 5.671850 5.127315 5.626454 3.140403 39 H 4.690075 7.285652 3.373301 7.430878 4.281885 40 H 5.052404 8.513978 2.162603 9.986606 6.332226 41 H 5.781123 9.439605 2.145292 9.847989 5.544020 42 H 1.081150 6.945809 5.172673 8.202892 3.150063 43 H 7.615144 1.080629 9.825359 2.948841 8.472393 44 H 3.136140 8.483317 6.223772 8.498380 1.081456 45 H 9.005848 2.731110 11.351974 2.165337 9.430323 46 H 7.377296 4.041461 8.868320 2.147003 7.039666 47 H 10.741210 5.070964 13.204107 3.408790 10.785191 48 H 9.438816 5.900829 11.160674 3.409767 8.789162 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809166 6.141683 8.077186 7.520983 8.393963 33 H 5.726862 4.968835 6.830254 6.206251 7.042103 34 H 7.077962 6.518644 8.298398 7.825409 8.634204 35 H 6.239179 4.685509 7.179526 5.872935 7.027559 36 H 7.693945 6.363878 8.753254 7.604902 8.719582 37 H 6.521013 5.546196 7.618194 6.798554 7.744305 38 H 6.947212 5.287159 7.803118 6.362881 7.553260 39 H 8.816953 7.036639 9.704619 8.113053 9.396328 40 H 11.152704 10.249119 12.390737 11.580731 12.592619 41 H 11.227067 9.504584 12.162626 10.585365 11.875647 42 H 9.175428 8.528897 10.291980 9.718139 10.544351 43 H 2.920386 4.323123 4.256626 5.323696 5.300935 44 H 9.611854 8.158443 10.322134 8.977970 10.035314 45 H 1.084930 3.404841 2.130390 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359735 3.254422 0.000000 34 H 9.995499 2.607709 1.779207 0.000000 35 H 8.269364 3.059453 4.260703 4.746758 0.000000 36 H 9.998975 2.497796 4.715414 4.528805 1.776171 37 H 9.053524 2.474963 4.853548 4.877972 1.774253 38 H 8.720719 4.034410 2.598004 3.460426 3.488484 39 H 10.545595 4.314896 4.529922 4.582021 3.542640 40 H 13.950594 4.493968 6.149612 4.651047 6.443971 41 H 13.021045 5.801971 6.602776 6.117936 5.556879 42 H 11.815350 4.914415 3.582833 2.547753 6.843738 43 H 6.635431 5.144817 4.667956 5.394799 5.924299 44 H 11.012771 6.969254 4.765678 5.189723 7.119832 45 H 4.581344 6.841925 5.913900 7.086118 6.709278 46 H 4.597524 5.574522 4.499422 6.023984 3.819569 47 H 2.675550 8.954865 7.709710 9.131181 8.201778 48 H 2.676029 8.049916 6.707852 8.356814 6.084840 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163707 4.706427 2.416178 0.000000 40 H 4.939758 6.139087 6.057677 4.950980 0.000000 41 H 4.517948 6.285420 4.772614 2.499322 4.300204 42 H 6.420314 7.186799 4.508976 5.358828 4.694178 43 H 6.815409 5.592008 6.667456 8.346794 9.353482 44 H 7.264907 8.338175 3.664636 4.667074 7.150656 45 H 8.008700 6.741405 7.463960 9.318890 11.187795 46 H 5.527897 4.924841 4.392548 6.023795 9.496669 47 H 9.741316 8.536286 8.827596 10.759996 13.291275 48 H 7.847293 7.205589 6.459378 8.091282 11.925104 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485037 7.610269 0.000000 44 H 5.812577 4.167134 9.292791 0.000000 45 H 11.663400 9.204437 2.256681 10.073499 0.000000 46 H 8.488663 7.991929 4.794810 7.426779 4.297771 47 H 13.212217 11.095263 4.704868 11.240249 2.452711 48 H 10.531489 10.134573 6.345770 8.960633 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739709 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794360443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3455 3150. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000496 -0.000003140 -0.000001953 2 9 0.000000402 -0.000002202 -0.000000503 3 9 -0.000000261 0.000001480 0.000000260 4 8 -0.000000301 0.000001532 0.000000609 5 7 0.000000361 -0.000000974 0.000002665 6 7 0.000000371 -0.000000297 -0.000001261 7 7 -0.000000348 0.000000381 0.000003949 8 7 0.000000020 -0.000000674 0.000005142 9 7 -0.000000376 0.000002222 -0.000000576 10 6 0.000000030 0.000000153 0.000000210 11 6 0.000000053 -0.000000365 -0.000001619 12 6 0.000000131 -0.000001144 0.000001357 13 6 -0.000000056 0.000000445 0.000000177 14 6 -0.000000125 0.000001051 -0.000002744 15 6 0.000000340 -0.000000983 -0.000001730 16 6 0.000000131 -0.000000737 -0.000000002 17 6 -0.000000419 0.000002000 0.000000456 18 6 0.000000115 -0.000001157 -0.000001786 19 6 0.000000021 -0.000000391 -0.000000155 20 6 -0.000000440 0.000002343 0.000000589 21 6 0.000000254 -0.000001896 0.000003993 22 6 0.000000673 -0.000002724 -0.000002162 23 6 -0.000000184 0.000001165 0.000000191 24 6 0.000000024 -0.000000532 -0.000001408 25 6 -0.000000101 0.000000127 0.000005203 26 6 0.000000112 -0.000001410 -0.000001746 27 6 -0.000000211 0.000001052 -0.000000729 28 6 0.000000173 -0.000000761 -0.000001303 29 6 -0.000000528 0.000001809 -0.000000760 30 6 -0.000000206 0.000000890 -0.000000934 31 6 -0.000000019 0.000001708 -0.000000861 32 1 0.000000248 -0.000001330 -0.000001936 33 1 0.000000204 -0.000001446 0.000001411 34 1 0.000000381 -0.000002439 0.000001022 35 1 -0.000000290 0.000002015 -0.000002379 36 1 -0.000000233 0.000001548 -0.000002733 37 1 -0.000000020 0.000000677 -0.000003965 38 1 -0.000000273 0.000001505 0.000001805 39 1 -0.000000529 0.000002899 0.000000798 40 1 0.000000248 -0.000001331 -0.000000368 41 1 -0.000000636 0.000003546 0.000000856 42 1 0.000000328 -0.000002918 0.000003746 43 1 0.000000702 -0.000003770 -0.000002155 44 1 -0.000000384 0.000001222 0.000006101 45 1 0.000000531 -0.000002654 -0.000002053 46 1 -0.000000238 0.000001820 -0.000000695 47 1 0.000000331 -0.000001404 -0.000001675 48 1 -0.000000502 0.000003091 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 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 0.000000308 RMS 0.000000072 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -5.00D-12 DEPred=-4.96D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.83317004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15704 0.84296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 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D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.917006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716884 2.570071 2 9 0 -3.569142 -1.124059 1.740368 3 9 0 -7.011475 -1.113599 -1.428651 4 8 0 -0.871652 0.275450 -1.264315 5 7 0 -2.122070 2.042584 0.714942 6 7 0 1.547888 -1.021100 0.236547 7 7 0 -1.813705 2.737690 -0.402138 8 7 0 -3.474250 3.765175 0.724623 9 7 0 8.648136 0.957580 -1.666383 10 6 0 -1.559277 -0.214784 -0.140719 11 6 0 -0.888223 -1.566557 0.262672 12 6 0 -1.431730 0.804089 1.016686 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806521 -2.523752 -0.929630 15 6 0 0.476515 -1.386718 0.873042 16 6 0 -3.968857 -0.899543 0.467968 17 6 0 -3.518355 -0.256790 -1.770156 18 6 0 2.650206 -0.972065 1.061015 19 6 0 -5.304775 -1.125916 0.179647 20 6 0 -4.850678 -0.470446 -2.111017 21 6 0 -3.113232 2.666938 1.370266 22 6 0 2.403005 -1.318241 2.367219 23 6 0 -5.723123 -0.901913 -1.123831 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654864 3.758624 -0.352583 26 6 0 5.122835 -0.581166 1.259927 27 6 0 4.015325 -0.150201 -0.842184 28 6 0 6.332337 -0.190378 0.709823 29 6 0 5.219940 0.242318 -1.403910 30 6 0 6.388331 0.225261 -0.629191 31 6 0 7.633880 0.628816 -1.201116 32 1 0 -1.530539 -2.010860 1.029084 33 1 0 -0.372759 1.027409 1.169517 34 1 0 -1.852051 0.410566 1.942029 35 1 0 -0.151249 -2.114447 -1.699850 36 1 0 -1.797561 -2.688137 -1.360263 37 1 0 -0.407127 -3.488986 -0.607539 38 1 0 -1.065086 1.231419 -1.326217 39 1 0 -2.813443 0.072285 -2.525208 40 1 0 -5.990429 -1.464586 0.947110 41 1 0 -5.210737 -0.308455 -3.120715 42 1 0 -3.527652 2.296561 2.297608 43 1 0 3.086166 -1.357598 3.203581 44 1 0 -2.668038 4.520431 -1.120063 45 1 0 5.101821 -0.905766 2.294947 46 1 0 3.106852 -0.138753 -1.433675 47 1 0 7.236257 -0.206882 1.309276 48 1 0 5.262449 0.563372 -2.439325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128546 4.804541 7 N 5.937188 4.752367 6.550035 2.773705 1.351343 8 N 7.162649 4.994532 6.399295 4.786185 2.189932 9 N 9.353060 12.853057 15.797776 9.552661 11.083560 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655307 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965110 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143080 5.873796 23 C 7.497422 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637320 11.138141 5.197247 6.608153 25 C 7.079314 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722157 12.439992 6.560447 7.724618 27 C 4.975928 8.071066 11.084331 4.923608 6.700788 28 C 6.078851 9.998653 13.545579 7.484094 8.744321 29 C 6.293705 9.434057 12.306365 6.093281 7.850834 30 C 6.767361 10.324086 13.490236 7.287884 8.805469 31 C 8.192129 11.714632 14.750397 8.513104 10.042340 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419287 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949542 6.938152 2.533827 5.195793 36 H 4.783438 3.898558 5.446903 3.106342 5.176051 37 H 3.817938 4.593896 7.066406 3.849430 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872044 3.465960 6.136058 4.881241 2.131899 43 H 2.446990 6.818259 11.112131 6.188155 6.699275 44 H 8.012781 6.391738 7.120601 4.611689 3.131301 45 H 4.435238 8.691422 12.674396 7.053084 7.960766 46 H 4.906617 7.457498 10.165180 4.003591 6.059407 47 H 6.777928 10.852820 14.536720 8.520223 9.643216 48 H 7.117245 9.915355 12.429115 6.252259 8.165084 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687246 12.670902 0.000000 10 C 3.232174 2.974924 4.500668 10.387174 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431976 1.547241 13 C 4.673632 3.425574 4.414787 11.831381 1.535104 14 C 3.026743 5.382884 7.028794 10.102130 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930308 2.577881 17 C 5.502530 3.707319 4.733082 12.227386 2.548493 18 C 1.377410 5.985783 7.750069 6.865668 4.442678 19 C 6.853701 5.239608 5.250770 14.227879 3.868017 20 C 6.837830 4.736624 5.279762 13.581420 3.844575 21 C 6.050866 2.198907 1.324127 12.266741 3.605852 22 C 2.315013 6.473064 7.942378 7.775022 4.817370 23 C 7.398137 5.389907 5.500538 14.501213 4.333159 24 C 2.454108 6.699948 8.594402 5.395640 5.552546 25 C 6.391867 1.323749 1.353444 11.718777 4.127126 26 C 3.744475 7.867201 9.648166 4.833093 6.837153 27 C 2.830260 6.520057 8.595277 4.834193 5.618933 28 C 4.879041 8.727430 10.574297 3.510996 7.937354 29 C 4.215600 7.530111 9.619257 3.511841 6.911032 30 C 5.072751 8.581215 10.565714 2.592061 7.974755 31 C 6.467488 9.713011 11.701956 1.163303 9.292483 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959004 2.733402 4.160834 9.456413 2.160460 34 H 4.064225 3.303346 3.920077 11.116376 2.194224 35 H 2.798589 5.290657 7.175678 9.320281 2.832341 36 H 4.064583 5.509797 6.985934 11.067861 2.767949 37 H 3.259605 6.386872 7.987787 10.143515 3.502252 38 H 3.787308 1.919167 4.053386 9.723034 1.934201 39 H 5.276739 3.551237 4.963416 11.527754 2.709451 40 H 7.584708 6.076563 5.807844 15.066016 4.730802 41 H 7.580110 5.311260 5.864850 13.992366 4.714054 42 H 6.404370 3.228132 2.152663 12.874623 4.015818 43 H 3.358992 7.333575 8.684877 7.746749 5.836995 44 H 7.093869 2.103204 2.150176 11.876370 4.960919 45 H 4.108620 8.268829 9.891037 5.633875 7.126020 46 H 2.449193 5.792225 7.950459 5.653489 4.842548 47 H 5.845617 9.669604 11.438270 3.493412 8.914256 48 H 4.844462 7.677874 9.828125 3.495099 7.240516 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128108 5.437429 22 C 3.914456 4.586221 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573363 7.050613 5.333496 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703762 8.343258 6.612493 4.731477 27 C 5.222217 5.834079 7.068999 5.375090 4.122396 28 C 7.364123 7.833509 9.448035 7.687375 5.979006 29 C 6.584769 7.100674 8.339054 6.647880 5.508025 30 C 7.546806 8.012322 9.451812 7.707998 6.309100 31 C 8.921244 9.334594 10.751233 9.014032 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712856 3.427753 5.394952 7.032609 42 H 5.102081 2.874217 3.940814 6.407421 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359829 6.873489 8.608860 6.922737 4.862775 46 H 4.569118 5.243276 6.226871 4.610507 3.714436 47 H 8.303690 8.731647 10.430330 8.664113 6.875785 48 H 7.047564 7.537506 8.590404 6.974376 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823137 4.539402 4.998122 22 C 6.662063 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806377 1.470258 9.272541 9.174834 25 C 4.909013 4.344960 7.247169 5.582475 5.079245 26 C 9.131671 9.162793 2.511226 10.497562 10.528366 27 C 8.125587 7.591365 2.482171 9.426581 8.962059 28 C 10.328407 10.158289 3.780536 11.686689 11.536698 29 C 9.446785 8.760196 3.762195 10.730766 10.120542 30 C 10.475699 9.983817 4.273635 11.798671 11.357603 31 C 11.821388 11.201806 5.702373 13.129905 12.565847 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123379 4.791470 4.169901 5.118118 35 H 4.555168 3.846198 4.095798 5.573916 4.995642 36 H 3.355000 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709087 4.802748 7.097818 4.399690 5.370539 43 H 7.580682 8.340835 2.220200 8.922205 9.592991 44 H 5.795696 4.895661 7.950367 6.365757 5.536674 45 H 9.252842 9.552678 2.745432 10.621686 10.892854 46 H 7.366186 6.634796 2.669534 8.621646 7.993191 47 H 11.257981 11.186915 4.656071 12.625299 12.564309 48 H 9.788232 8.844375 4.629661 11.017212 10.171132 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076292 8.854079 0.000000 24 C 7.812904 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936445 0.000000 26 C 8.854103 3.027680 11.109454 1.403571 9.051330 27 C 7.977940 3.776792 9.771477 1.403093 7.746615 28 C 9.890359 4.411200 12.214855 2.425722 9.873860 29 C 9.111343 4.959020 11.006286 2.426447 8.688051 30 C 10.011958 5.219549 12.173845 2.803580 9.712906 31 C 11.236830 6.624659 13.444651 4.232337 10.787676 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651838 3.870960 34 H 2.647395 4.612491 5.109530 6.054388 4.137541 35 H 6.407854 4.868183 5.731302 4.899209 6.525043 36 H 6.153341 5.780613 4.319322 6.397740 6.581119 37 H 7.009287 4.632295 5.934586 5.357812 7.592442 38 H 3.677857 5.671851 5.127316 5.626451 3.140402 39 H 4.690076 7.285652 3.373301 7.430876 4.281885 40 H 5.052407 8.513980 2.162603 9.986605 6.332229 41 H 5.781124 9.439606 2.145292 9.847987 5.544021 42 H 1.081150 6.945814 5.172675 8.202891 3.150063 43 H 7.615147 1.080629 9.825361 2.948840 8.472394 44 H 3.136140 8.483319 6.223774 8.498375 1.081456 45 H 9.005906 2.731111 11.351981 2.165337 9.430383 46 H 7.377223 4.041459 8.868307 2.147003 7.039579 47 H 10.741251 5.070965 13.204113 3.408790 10.785235 48 H 9.438750 5.900827 11.160662 3.409767 8.789083 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141686 8.077184 7.520986 8.393963 33 H 5.726887 4.968801 6.830273 6.206220 7.042097 34 H 7.077982 6.518620 8.298414 7.825386 8.634200 35 H 6.239165 4.685530 7.179516 5.872954 7.027563 36 H 7.693932 6.363895 8.753245 7.604918 8.719586 37 H 6.520991 5.546226 7.618178 6.798582 7.744311 38 H 6.947227 5.287129 7.803129 6.362853 7.553252 39 H 8.816958 7.036628 9.704622 8.113042 9.396325 40 H 11.152709 10.249111 12.390741 11.580724 12.592617 41 H 11.227070 9.504576 12.162628 10.585357 11.875644 42 H 9.175457 8.528859 10.292002 9.718102 10.544342 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611885 8.158392 10.322158 8.977917 10.035300 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359727 3.254421 0.000000 34 H 9.995494 2.607709 1.779207 0.000000 35 H 8.269369 3.059453 4.260703 4.746758 0.000000 36 H 9.998979 2.497796 4.715414 4.528804 1.776171 37 H 9.053531 2.474964 4.853548 4.877972 1.774253 38 H 8.720710 4.034410 2.598004 3.460426 3.488484 39 H 10.545592 4.314896 4.529922 4.582021 3.542639 40 H 13.950591 4.493968 6.149611 4.651046 6.443969 41 H 13.021042 5.801972 6.602776 6.117936 5.556878 42 H 11.815339 4.914417 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667958 5.394804 5.924298 44 H 11.012754 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841918 5.913948 7.086157 6.709251 46 H 4.597525 5.574528 4.499359 6.023940 3.819612 47 H 2.675550 8.954862 7.709742 9.131208 8.201760 48 H 2.676029 8.049921 6.707805 8.356778 6.084872 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416179 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358829 4.694182 43 H 6.815408 5.592007 6.667456 8.346794 9.353485 44 H 7.264907 8.338174 3.664635 4.667073 7.150658 45 H 8.008675 6.741362 7.463989 9.318899 11.187804 46 H 5.527930 4.924897 4.392491 6.023775 9.496656 47 H 9.741300 8.536258 8.827617 10.760003 13.291282 48 H 7.847320 7.205633 6.459334 8.091265 11.925092 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812578 4.167134 9.292792 0.000000 45 H 11.663405 9.204494 2.256687 10.073560 0.000000 46 H 8.488650 7.991862 4.794805 7.426688 4.297771 47 H 13.212221 11.095303 4.704869 11.240295 2.452713 48 H 10.531477 10.134513 6.345765 8.960547 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795621386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003058 -0.000002152 2 9 0.000000397 -0.000002204 -0.000000499 3 9 -0.000000293 0.000001475 0.000000247 4 8 -0.000000258 0.000001459 0.000000620 5 7 0.000000013 -0.000000973 0.000003139 6 7 0.000000008 -0.000000270 -0.000001476 7 7 -0.000000106 0.000000408 0.000003679 8 7 0.000000092 -0.000001080 0.000005365 9 7 -0.000000421 0.000002201 -0.000000553 10 6 -0.000000044 0.000000073 0.000000173 11 6 0.000000115 -0.000000355 -0.000001560 12 6 0.000000216 -0.000001321 0.000001358 13 6 -0.000000117 0.000000451 0.000000207 14 6 -0.000000123 0.000001065 -0.000002734 15 6 0.000000209 -0.000001067 -0.000001630 16 6 0.000000146 -0.000000691 -0.000000151 17 6 -0.000000340 0.000001985 0.000000575 18 6 0.000000283 -0.000001215 -0.000001563 19 6 0.000000094 -0.000000394 -0.000000098 20 6 -0.000000428 0.000002360 0.000000548 21 6 0.000000209 -0.000001697 0.000003899 22 6 0.000000515 -0.000002805 -0.000001934 23 6 -0.000000203 0.000001148 0.000000248 24 6 0.000000153 -0.000000501 -0.000001397 25 6 -0.000000249 0.000000407 0.000005162 26 6 0.000000313 -0.000001375 -0.000001657 27 6 -0.000000181 0.000001100 -0.000000951 28 6 0.000000133 -0.000000700 -0.000001421 29 6 -0.000000313 0.000001799 -0.000000726 30 6 -0.000000186 0.000000892 -0.000000941 31 6 -0.000000144 0.000001672 -0.000000812 32 1 0.000000284 -0.000001294 -0.000001981 33 1 0.000000225 -0.000001424 0.000001412 34 1 0.000000401 -0.000002390 0.000000980 35 1 -0.000000296 0.000001998 -0.000002388 36 1 -0.000000203 0.000001547 -0.000002725 37 1 -0.000000026 0.000000689 -0.000003978 38 1 -0.000000315 0.000001531 0.000001802 39 1 -0.000000535 0.000002910 0.000000782 40 1 0.000000241 -0.000001331 -0.000000381 41 1 -0.000000652 0.000003552 0.000000831 42 1 0.000000440 -0.000002864 0.000003558 43 1 0.000000724 -0.000003760 -0.000002171 44 1 -0.000000358 0.000001221 0.000006074 45 1 0.000000507 -0.000002609 -0.000002053 46 1 -0.000000306 0.000001768 -0.000000720 47 1 0.000000289 -0.000001369 -0.000001668 48 1 -0.000000524 0.000003035 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 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 0.000000095 RMS 0.000000019 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= 4.96D-11 DEPred=-3.92D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.54431137D-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: 0.80511 0.19489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 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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=-1.727296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716889 2.570068 2 9 0 -3.569141 -1.124060 1.740367 3 9 0 -7.011476 -1.113596 -1.428649 4 8 0 -0.871652 0.275450 -1.264315 5 7 0 -2.122069 2.042583 0.714943 6 7 0 1.547887 -1.021100 0.236546 7 7 0 -1.813704 2.737690 -0.402137 8 7 0 -3.474248 3.765175 0.724626 9 7 0 8.648136 0.957582 -1.666382 10 6 0 -1.559277 -0.214784 -0.140720 11 6 0 -0.888224 -1.566558 0.262670 12 6 0 -1.431729 0.804088 1.016686 13 6 0 -3.037259 -0.461096 -0.474551 14 6 0 -0.806521 -2.523752 -0.929633 15 6 0 0.476515 -1.386720 0.873041 16 6 0 -3.968857 -0.899543 0.467968 17 6 0 -3.518355 -0.256788 -1.770156 18 6 0 2.650206 -0.972067 1.061014 19 6 0 -5.304776 -1.125915 0.179648 20 6 0 -4.850680 -0.470444 -2.111016 21 6 0 -3.113230 2.666937 1.370268 22 6 0 2.403005 -1.318245 2.367218 23 6 0 -5.723124 -0.901911 -1.123830 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654863 3.758625 -0.352581 26 6 0 5.122832 -0.581156 1.259930 27 6 0 4.015327 -0.150211 -0.842187 28 6 0 6.332334 -0.190367 0.709827 29 6 0 5.219941 0.242309 -1.403912 30 6 0 6.388331 0.225262 -0.629190 31 6 0 7.633880 0.628818 -1.201115 32 1 0 -1.530539 -2.010862 1.029082 33 1 0 -0.372757 1.027407 1.169517 34 1 0 -1.852050 0.410565 1.942029 35 1 0 -0.151249 -2.114447 -1.699852 36 1 0 -1.797561 -2.688136 -1.360266 37 1 0 -0.407128 -3.488986 -0.607542 38 1 0 -1.065086 1.231419 -1.326217 39 1 0 -2.813444 0.072286 -2.525208 40 1 0 -5.990429 -1.464585 0.947111 41 1 0 -5.210739 -0.308452 -3.120714 42 1 0 -3.527649 2.296560 2.297610 43 1 0 3.086165 -1.357604 3.203580 44 1 0 -2.668036 4.520431 -1.120060 45 1 0 5.101817 -0.905747 2.294953 46 1 0 3.106855 -0.138770 -1.433680 47 1 0 7.236252 -0.206863 1.309283 48 1 0 5.262453 0.563355 -2.439330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128546 4.804540 7 N 5.937189 4.752367 6.550035 2.773705 1.351343 8 N 7.162649 4.994532 6.399295 4.786185 2.189932 9 N 9.353060 12.853056 15.797776 9.552661 11.083558 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678121 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258187 9.978304 4.400789 5.655306 19 C 6.536400 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965110 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143080 5.873795 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637319 11.138141 5.197247 6.608151 25 C 7.079315 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722154 12.439991 6.560445 7.724611 27 C 4.975928 8.071067 11.084332 4.923611 6.700793 28 C 6.078851 9.998651 13.545579 7.484093 8.744314 29 C 6.293705 9.434057 12.306366 6.093283 7.850837 30 C 6.767361 10.324085 13.490237 7.287884 8.805467 31 C 8.192130 11.714631 14.750397 8.513104 10.042338 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595741 2.072995 34 H 3.419287 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949542 6.938153 2.533827 5.195793 36 H 4.783438 3.898559 5.446904 3.106342 5.176051 37 H 3.817938 4.593896 7.066406 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872044 3.465961 6.136059 4.881241 2.131899 43 H 2.446990 6.818258 11.112130 6.188156 6.699275 44 H 8.012782 6.391738 7.120601 4.611689 3.131302 45 H 4.435238 8.691418 12.674394 7.053081 7.960755 46 H 4.906617 7.457500 10.165182 4.003596 6.059417 47 H 6.777928 10.852816 14.536719 8.520220 9.643206 48 H 7.117245 9.915357 12.429117 6.252263 8.165091 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687245 12.670900 0.000000 10 C 3.232173 2.974924 4.500668 10.387173 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431975 1.547241 13 C 4.673632 3.425574 4.414787 11.831381 1.535104 14 C 3.026744 5.382884 7.028794 10.102130 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522934 4.316390 4.697883 12.930308 2.577881 17 C 5.502530 3.707319 4.733082 12.227387 2.548493 18 C 1.377410 5.985783 7.750068 6.865668 4.442678 19 C 6.853701 5.239608 5.250770 14.227879 3.868017 20 C 6.837831 4.736624 5.279763 13.581421 3.844575 21 C 6.050864 2.198907 1.324127 12.266738 3.605852 22 C 2.315013 6.473064 7.942378 7.775023 4.817370 23 C 7.398137 5.389907 5.500538 14.501213 4.333159 24 C 2.454108 6.699947 8.594400 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718775 4.127126 26 C 3.744476 7.867194 9.648157 4.833093 6.837151 27 C 2.830259 6.520062 8.595282 4.834194 5.618935 28 C 4.879042 8.727423 10.574289 3.510996 7.937352 29 C 4.215600 7.530116 9.619261 3.511841 6.911034 30 C 5.072751 8.581213 10.565711 2.592061 7.974755 31 C 6.467488 9.713009 11.701954 1.163303 9.292483 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959002 2.733402 4.160834 9.456412 2.160460 34 H 4.064224 3.303346 3.920077 11.116374 2.194224 35 H 2.798590 5.290657 7.175679 9.320282 2.832341 36 H 4.064584 5.509797 6.985934 11.067861 2.767949 37 H 3.259606 6.386872 7.987787 10.143516 3.502252 38 H 3.787308 1.919167 4.053386 9.723033 1.934201 39 H 5.276740 3.551237 4.963417 11.527755 2.709451 40 H 7.584708 6.076562 5.807844 15.066015 4.730802 41 H 7.580111 5.311260 5.864850 13.992367 4.714054 42 H 6.404368 3.228132 2.152663 12.874620 4.015818 43 H 3.358992 7.333576 8.684878 7.746750 5.836995 44 H 7.093868 2.103204 2.150176 11.876368 4.960919 45 H 4.108621 8.268818 9.891023 5.633875 7.126016 46 H 2.449192 5.792236 7.950471 5.653489 4.842552 47 H 5.845618 9.669595 11.438257 3.493412 8.914253 48 H 4.844461 7.677883 9.828134 3.495099 7.240518 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805847 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586220 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573361 7.050613 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703756 8.343257 6.612496 4.731478 27 C 5.222217 5.834081 7.069001 5.375087 4.122396 28 C 7.364123 7.833504 9.448033 7.687378 5.979007 29 C 6.584768 7.100676 8.339056 6.647878 5.508025 30 C 7.546806 8.012320 9.451812 7.707998 6.309100 31 C 8.921244 9.334593 10.751233 9.014032 7.719611 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359830 6.873480 8.608858 6.922742 4.862776 46 H 4.569118 5.243283 6.226874 4.610501 3.714435 47 H 8.303691 8.731640 10.430328 8.664117 6.875785 48 H 7.047563 7.537511 8.590406 6.974372 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824830 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777039 4.309821 6.823135 4.539403 4.998122 22 C 6.662063 7.301168 1.373723 8.014507 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806377 1.470258 9.272541 9.174834 25 C 4.909013 4.344960 7.247168 5.582475 5.079245 26 C 9.131669 9.162792 2.511227 10.497561 10.528365 27 C 8.125588 7.591367 2.482171 9.426582 8.962061 28 C 10.328406 10.158288 3.780536 11.686688 11.536698 29 C 9.446786 8.760198 3.762195 10.730767 10.120544 30 C 10.475699 9.983817 4.273635 11.798671 11.357604 31 C 11.821388 11.201806 5.702374 13.129905 12.565848 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626014 5.471877 5.749542 34 H 2.893114 4.123379 4.791468 4.169900 5.118118 35 H 4.555169 3.846199 4.095798 5.573917 4.995643 36 H 3.355001 3.006758 5.346974 4.136717 3.847508 37 H 4.532973 4.634491 4.297238 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709087 4.802748 7.097816 4.399690 5.370540 43 H 7.580681 8.340835 2.220200 8.922204 9.592991 44 H 5.795696 4.895661 7.950366 6.365757 5.536674 45 H 9.252839 9.552677 2.745433 10.621684 10.892853 46 H 7.366189 6.634799 2.669534 8.621648 7.993194 47 H 11.257979 11.186913 4.656071 12.625297 12.564308 48 H 9.788234 8.844378 4.629661 11.017213 10.171134 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812902 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936444 0.000000 26 C 8.854095 3.027680 11.109454 1.403571 9.051322 27 C 7.977944 3.776792 9.771478 1.403093 7.746621 28 C 9.890351 4.411200 12.214854 2.425722 9.873852 29 C 9.111346 4.959020 11.006287 2.426447 8.688055 30 C 10.011956 5.219549 12.173845 2.803580 9.712904 31 C 11.236828 6.624659 13.444651 4.232338 10.787675 32 H 4.950063 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651835 3.870960 34 H 2.647395 4.612490 5.109530 6.054386 4.137541 35 H 6.407854 4.868183 5.731303 4.899210 6.525043 36 H 6.153342 5.780613 4.319322 6.397740 6.581119 37 H 7.009287 4.632295 5.934587 5.357814 7.592442 38 H 3.677857 5.671851 5.127317 5.626451 3.140402 39 H 4.690076 7.285653 3.373301 7.430877 4.281886 40 H 5.052407 8.513979 2.162603 9.986605 6.332229 41 H 5.781124 9.439606 2.145292 9.847988 5.544021 42 H 1.081150 6.945813 5.172676 8.202888 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472395 44 H 3.136140 8.483319 6.223774 8.498373 1.081456 45 H 9.005893 2.731111 11.351979 2.165337 9.430370 46 H 7.377233 4.041459 8.868310 2.147003 7.039592 47 H 10.741240 5.070964 13.204111 3.408790 10.785223 48 H 9.438758 5.900827 11.160664 3.409767 8.789093 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141685 8.077185 7.520986 8.393963 33 H 5.726880 4.968804 6.830267 6.206222 7.042094 34 H 7.077977 6.518622 8.298409 7.825388 8.634198 35 H 6.239169 4.685527 7.179518 5.872951 7.027564 36 H 7.693935 6.363893 8.753247 7.604916 8.719586 37 H 6.520996 5.546222 7.618183 6.798579 7.744312 38 H 6.947224 5.287133 7.803126 6.362856 7.553252 39 H 8.816957 7.036630 9.704622 8.113044 9.396326 40 H 11.152707 10.249112 12.390739 11.580725 12.592616 41 H 11.227070 9.504578 12.162628 10.585359 11.875645 42 H 9.175449 8.528862 10.291994 9.718104 10.544339 43 H 2.920386 4.323120 4.256626 5.323693 5.300933 44 H 9.611877 8.158398 10.322150 8.977923 10.035299 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359726 3.254421 0.000000 34 H 9.995492 2.607709 1.779207 0.000000 35 H 8.269369 3.059453 4.260703 4.746757 0.000000 36 H 9.998980 2.497796 4.715414 4.528805 1.776171 37 H 9.053532 2.474963 4.853548 4.877972 1.774253 38 H 8.720710 4.034410 2.598004 3.460426 3.488484 39 H 10.545593 4.314896 4.529922 4.582021 3.542640 40 H 13.950591 4.493968 6.149611 4.651046 6.443970 41 H 13.021043 5.801971 6.602776 6.117936 5.556879 42 H 11.815337 4.914417 3.582832 2.547754 6.843739 43 H 6.635429 5.144818 4.667959 5.394803 5.924298 44 H 11.012752 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841919 5.913938 7.086149 6.709256 46 H 4.597525 5.574527 4.499367 6.023946 3.819605 47 H 2.675550 8.954863 7.709733 9.131201 8.201764 48 H 2.676029 8.049920 6.707810 8.356782 6.084867 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939758 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358829 4.694182 43 H 6.815408 5.592007 6.667457 8.346795 9.353484 44 H 7.264907 8.338174 3.664635 4.667074 7.150658 45 H 8.008680 6.741371 7.463983 9.318897 11.187801 46 H 5.527925 4.924889 4.392500 6.023779 9.496658 47 H 9.741304 8.536265 8.827612 10.760002 13.291280 48 H 7.847316 7.205627 6.459340 8.091268 11.925094 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610272 0.000000 44 H 5.812578 4.167134 9.292793 0.000000 45 H 11.663405 9.204481 2.256686 10.073547 0.000000 46 H 8.488653 7.991871 4.794806 7.426701 4.297771 47 H 13.212221 11.095292 4.704869 11.240283 2.452712 48 H 10.531480 10.134520 6.345766 8.960557 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795674799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000591 -0.000003076 -0.000002089 2 9 0.000000400 -0.000002208 -0.000000482 3 9 -0.000000267 0.000001477 0.000000254 4 8 -0.000000278 0.000001459 0.000000619 5 7 0.000000085 -0.000000921 0.000002980 6 7 0.000000077 -0.000000265 -0.000001436 7 7 -0.000000159 0.000000405 0.000003762 8 7 0.000000036 -0.000000985 0.000005343 9 7 -0.000000342 0.000002228 -0.000000589 10 6 -0.000000020 0.000000104 0.000000178 11 6 0.000000103 -0.000000373 -0.000001579 12 6 0.000000191 -0.000001277 0.000001369 13 6 -0.000000081 0.000000452 0.000000197 14 6 -0.000000122 0.000001062 -0.000002738 15 6 0.000000236 -0.000001046 -0.000001662 16 6 0.000000133 -0.000000698 -0.000000129 17 6 -0.000000366 0.000001987 0.000000538 18 6 0.000000246 -0.000001224 -0.000001619 19 6 0.000000063 -0.000000394 -0.000000126 20 6 -0.000000426 0.000002356 0.000000568 21 6 0.000000218 -0.000001764 0.000003958 22 6 0.000000535 -0.000002780 -0.000001972 23 6 -0.000000204 0.000001151 0.000000241 24 6 0.000000123 -0.000000503 -0.000001404 25 6 -0.000000166 0.000000296 0.000005153 26 6 0.000000316 -0.000001381 -0.000001671 27 6 -0.000000149 0.000001113 -0.000000939 28 6 0.000000175 -0.000000663 -0.000001559 29 6 -0.000000211 0.000001813 -0.000000653 30 6 -0.000000083 0.000000929 -0.000000997 31 6 -0.000000467 0.000001566 -0.000000663 32 1 0.000000277 -0.000001301 -0.000001971 33 1 0.000000218 -0.000001435 0.000001412 34 1 0.000000399 -0.000002399 0.000000991 35 1 -0.000000295 0.000002000 -0.000002387 36 1 -0.000000207 0.000001547 -0.000002725 37 1 -0.000000025 0.000000688 -0.000003976 38 1 -0.000000314 0.000001527 0.000001799 39 1 -0.000000533 0.000002910 0.000000786 40 1 0.000000245 -0.000001330 -0.000000379 41 1 -0.000000647 0.000003550 0.000000839 42 1 0.000000417 -0.000002872 0.000003598 43 1 0.000000718 -0.000003762 -0.000002164 44 1 -0.000000366 0.000001239 0.000006067 45 1 0.000000509 -0.000002632 -0.000002048 46 1 -0.000000305 0.000001785 -0.000000712 47 1 0.000000265 -0.000001394 -0.000001671 48 1 -0.000000542 0.000003043 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001649 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 0.000000019 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= -4.37D-11 DEPred=-1.73D-12 R= 2.53D+01 Trust test= 2.53D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.80329221D-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: 0.45470 0.54530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 -0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 0.00000 -0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 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-2.80169 D6 -0.72242 0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 0.00000 0.00000 -0.00000 -0.00000 1.40045 D8 3.11309 -0.00000 -0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 -0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 -0.00000 -0.00000 -0.00000 1.10346 D12 -3.12113 0.00000 -0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 0.00000 -0.00000 -0.00000 -0.00000 2.12440 D14 -2.07224 -0.00000 -0.00000 -0.00000 -0.00000 -2.07224 D15 -0.01364 0.00000 -0.00000 -0.00000 -0.00000 -0.01364 D16 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11442 D19 0.03409 0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 -0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 -0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 -0.00000 -0.00000 -0.00000 -0.92028 D31 1.24953 -0.00000 -0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 0.00000 -0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 0.00000 -0.00000 0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 -0.00000 0.00000 -0.00000 -0.82067 D35 1.22749 0.00000 -0.00000 0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 -0.00000 0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 -0.00000 -0.00000 -0.00000 -0.88932 D39 1.15859 -0.00000 -0.00000 0.00000 0.00000 1.15859 D40 -0.92604 0.00000 -0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 -0.00000 0.00000 0.00000 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1.02009 D60 -3.11786 0.00000 -0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 0.00000 -0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 0.00000 -0.00000 -0.00000 -0.00000 -1.02602 D63 1.93368 0.00000 -0.00000 -0.00000 -0.00000 1.93367 D64 -1.23942 0.00000 -0.00000 -0.00000 -0.00000 -1.23942 D65 -2.16756 0.00000 -0.00000 -0.00000 -0.00000 -2.16756 D66 0.94252 0.00000 -0.00000 -0.00000 -0.00000 0.94252 D67 -0.10430 0.00000 -0.00000 -0.00000 -0.00000 -0.10430 D68 3.00578 -0.00000 -0.00000 -0.00000 -0.00000 3.00578 D69 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 -0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 0.00000 -0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 -0.00000 0.00000 -0.00000 -3.13849 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 0.00000 -0.00000 0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 -0.00000 0.00000 -0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13772 0.00000 0.00000 0.00000 0.00000 -3.13772 D87 3.13963 -0.00000 -0.00000 0.00000 -0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06633 0.00000 0.00001 0.00000 0.00001 -3.06633 D90 0.07581 0.00000 0.00001 0.00000 0.00001 0.07581 D91 0.07829 0.00000 0.00001 0.00000 0.00001 0.07830 D92 -3.06275 0.00000 0.00001 0.00000 0.00001 -3.06275 D93 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13771 -0.00000 0.00000 -0.00000 0.00000 -3.13771 D102 0.00960 0.00000 0.00000 -0.00000 0.00000 0.00960 D103 0.00334 -0.00000 0.00000 -0.00000 0.00000 0.00334 D104 -3.13253 0.00000 0.00000 -0.00000 0.00000 -3.13253 D105 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D106 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D107 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00264 D108 3.14077 0.00000 -0.00000 0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 -0.00000 0.00000 -0.00000 3.13421 D112 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D113 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 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=-1.173222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716886 2.570070 2 9 0 -3.569142 -1.124059 1.740368 3 9 0 -7.011475 -1.113598 -1.428650 4 8 0 -0.871652 0.275450 -1.264315 5 7 0 -2.122070 2.042584 0.714943 6 7 0 1.547888 -1.021100 0.236546 7 7 0 -1.813705 2.737690 -0.402137 8 7 0 -3.474250 3.765174 0.724625 9 7 0 8.648137 0.957580 -1.666383 10 6 0 -1.559277 -0.214784 -0.140719 11 6 0 -0.888224 -1.566557 0.262671 12 6 0 -1.431730 0.804089 1.016686 13 6 0 -3.037259 -0.461096 -0.474551 14 6 0 -0.806521 -2.523752 -0.929632 15 6 0 0.476515 -1.386719 0.873042 16 6 0 -3.968857 -0.899543 0.467968 17 6 0 -3.518355 -0.256789 -1.770156 18 6 0 2.650206 -0.972066 1.061014 19 6 0 -5.304775 -1.125915 0.179648 20 6 0 -4.850679 -0.470445 -2.111016 21 6 0 -3.113231 2.666937 1.370267 22 6 0 2.403005 -1.318243 2.367219 23 6 0 -5.723123 -0.901912 -1.123831 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654864 3.758624 -0.352582 26 6 0 5.122834 -0.581162 1.259929 27 6 0 4.015326 -0.150206 -0.842185 28 6 0 6.332336 -0.190373 0.709825 29 6 0 5.219940 0.242314 -1.403911 30 6 0 6.388331 0.225261 -0.629191 31 6 0 7.633880 0.628816 -1.201116 32 1 0 -1.530539 -2.010861 1.029083 33 1 0 -0.372758 1.027408 1.169517 34 1 0 -1.852051 0.410566 1.942029 35 1 0 -0.151249 -2.114447 -1.699851 36 1 0 -1.797561 -2.688137 -1.360265 37 1 0 -0.407127 -3.488986 -0.607540 38 1 0 -1.065086 1.231419 -1.326217 39 1 0 -2.813443 0.072286 -2.525208 40 1 0 -5.990429 -1.464586 0.947110 41 1 0 -5.210738 -0.308454 -3.120714 42 1 0 -3.527651 2.296560 2.297609 43 1 0 3.086165 -1.357601 3.203581 44 1 0 -2.668038 4.520431 -1.120061 45 1 0 5.101819 -0.905757 2.294949 46 1 0 3.106853 -0.138761 -1.433678 47 1 0 7.236255 -0.206874 1.309279 48 1 0 5.262451 0.563363 -2.439328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081762 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128546 4.804541 7 N 5.937188 4.752367 6.550035 2.773705 1.351344 8 N 7.162649 4.994531 6.399295 4.786186 2.189932 9 N 9.353060 12.853057 15.797776 9.552661 11.083560 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089023 6.382712 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400789 5.655307 19 C 6.536400 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965110 3.836207 6.109230 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143080 5.873795 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637319 11.138141 5.197247 6.608152 25 C 7.079314 5.390449 6.623936 4.017911 2.090042 26 C 4.703976 8.722156 12.439992 6.560446 7.724615 27 C 4.975928 8.071067 11.084331 4.923609 6.700791 28 C 6.078851 9.998652 13.545579 7.484094 8.744318 29 C 6.293705 9.434057 12.306366 6.093282 7.850836 30 C 6.767361 10.324085 13.490236 7.287884 8.805469 31 C 8.192130 11.714632 14.750397 8.513104 10.042340 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595741 2.072995 34 H 3.419287 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949542 6.938152 2.533827 5.195793 36 H 4.783438 3.898558 5.446903 3.106342 5.176051 37 H 3.817938 4.593896 7.066406 3.849430 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872043 3.465960 6.136058 4.881241 2.131899 43 H 2.446990 6.818259 11.112130 6.188155 6.699275 44 H 8.012781 6.391738 7.120601 4.611689 3.131302 45 H 4.435238 8.691420 12.674395 7.053083 7.960761 46 H 4.906617 7.457499 10.165181 4.003593 6.059412 47 H 6.777928 10.852818 14.536719 8.520222 9.643212 48 H 7.117245 9.915356 12.429116 6.252261 8.165088 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687246 12.670902 0.000000 10 C 3.232174 2.974924 4.500668 10.387174 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431976 1.547241 13 C 4.673632 3.425574 4.414787 11.831381 1.535104 14 C 3.026743 5.382884 7.028794 10.102130 2.553499 15 C 1.298708 4.886915 6.494041 8.872418 2.558435 16 C 5.522934 4.316390 4.697882 12.930308 2.577881 17 C 5.502530 3.707319 4.733082 12.227386 2.548493 18 C 1.377410 5.985783 7.750069 6.865668 4.442678 19 C 6.853701 5.239608 5.250770 14.227879 3.868017 20 C 6.837830 4.736624 5.279762 13.581420 3.844575 21 C 6.050865 2.198907 1.324127 12.266740 3.605852 22 C 2.315013 6.473064 7.942378 7.775023 4.817370 23 C 7.398137 5.389906 5.500537 14.501213 4.333159 24 C 2.454108 6.699948 8.594402 5.395640 5.552546 25 C 6.391867 1.323749 1.353444 11.718778 4.127126 26 C 3.744476 7.867198 9.648162 4.833093 6.837152 27 C 2.830260 6.520060 8.595280 4.834193 5.618934 28 C 4.879041 8.727428 10.574294 3.510996 7.937353 29 C 4.215600 7.530114 9.619260 3.511841 6.911033 30 C 5.072751 8.581215 10.565714 2.592061 7.974755 31 C 6.467488 9.713011 11.701956 1.163303 9.292483 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959003 2.733402 4.160834 9.456413 2.160460 34 H 4.064224 3.303346 3.920077 11.116375 2.194224 35 H 2.798590 5.290657 7.175679 9.320281 2.832341 36 H 4.064584 5.509797 6.985934 11.067861 2.767949 37 H 3.259605 6.386872 7.987787 10.143515 3.502252 38 H 3.787308 1.919168 4.053386 9.723034 1.934201 39 H 5.276740 3.551237 4.963417 11.527755 2.709451 40 H 7.584708 6.076562 5.807843 15.066016 4.730801 41 H 7.580111 5.311260 5.864850 13.992366 4.714054 42 H 6.404369 3.228132 2.152663 12.874622 4.015818 43 H 3.358992 7.333576 8.684877 7.746750 5.836995 44 H 7.093869 2.103204 2.150176 11.876371 4.960920 45 H 4.108620 8.268825 9.891031 5.633875 7.126018 46 H 2.449192 5.792231 7.950465 5.653489 4.842550 47 H 5.845617 9.669600 11.438265 3.493412 8.914255 48 H 4.844461 7.677879 9.828130 3.495099 7.240517 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128108 5.437429 22 C 3.914456 4.586220 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573362 7.050613 5.333496 3.584555 25 C 5.644211 3.478539 4.238766 6.574010 6.146726 26 C 6.172385 6.703759 8.343258 6.612494 4.731478 27 C 5.222217 5.834080 7.069000 5.375088 4.122396 28 C 7.364123 7.833507 9.448034 7.687376 5.979006 29 C 6.584768 7.100676 8.339055 6.647879 5.508025 30 C 7.546806 8.012322 9.451812 7.707998 6.309100 31 C 8.921244 9.334594 10.751234 9.014032 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940814 6.407421 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982485 45 H 6.359829 6.873485 8.608859 6.922739 4.862775 46 H 4.569118 5.243280 6.226873 4.610504 3.714435 47 H 8.303691 8.731644 10.430329 8.664115 6.875785 48 H 7.047564 7.537508 8.590405 6.974374 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777039 4.309821 6.823136 4.539402 4.998122 22 C 6.662063 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806377 1.470258 9.272541 9.174834 25 C 4.909012 4.344960 7.247169 5.582475 5.079244 26 C 9.131670 9.162793 2.511227 10.497562 10.528366 27 C 8.125588 7.591366 2.482171 9.426581 8.962060 28 C 10.328407 10.158288 3.780536 11.686688 11.536698 29 C 9.446786 8.760197 3.762195 10.730767 10.120543 30 C 10.475699 9.983817 4.273635 11.798671 11.357603 31 C 11.821388 11.201806 5.702373 13.129905 12.565847 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123379 4.791469 4.169901 5.118118 35 H 4.555168 3.846198 4.095798 5.573917 4.995642 36 H 3.355000 3.006758 5.346973 4.136716 3.847508 37 H 4.532973 4.634491 4.297238 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709087 4.802748 7.097817 4.399690 5.370540 43 H 7.580682 8.340835 2.220200 8.922205 9.592991 44 H 5.795695 4.895661 7.950367 6.365756 5.536674 45 H 9.252841 9.552678 2.745432 10.621685 10.892853 46 H 7.366187 6.634797 2.669534 8.621647 7.993192 47 H 11.257980 11.186914 4.656071 12.625298 12.564309 48 H 9.788233 8.844377 4.629661 11.017213 10.171133 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076292 8.854079 0.000000 24 C 7.812903 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632906 7.936445 0.000000 26 C 8.854100 3.027680 11.109454 1.403571 9.051327 27 C 7.977942 3.776792 9.771478 1.403093 7.746618 28 C 9.890356 4.411200 12.214855 2.425722 9.873857 29 C 9.111345 4.959020 11.006286 2.426447 8.688054 30 C 10.011958 5.219549 12.173845 2.803580 9.712906 31 C 11.236830 6.624659 13.444651 4.232337 10.787677 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651837 3.870960 34 H 2.647395 4.612490 5.109530 6.054387 4.137541 35 H 6.407854 4.868183 5.731302 4.899209 6.525043 36 H 6.153341 5.780613 4.319322 6.397740 6.581119 37 H 7.009287 4.632295 5.934587 5.357813 7.592442 38 H 3.677857 5.671851 5.127316 5.626451 3.140402 39 H 4.690076 7.285652 3.373301 7.430876 4.281886 40 H 5.052406 8.513980 2.162603 9.986605 6.332228 41 H 5.781124 9.439606 2.145292 9.847987 5.544021 42 H 1.081150 6.945814 5.172675 8.202890 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472395 44 H 3.136140 8.483319 6.223774 8.498375 1.081456 45 H 9.005900 2.731111 11.351980 2.165337 9.430377 46 H 7.377228 4.041459 8.868308 2.147003 7.039586 47 H 10.741246 5.070965 13.204112 3.408790 10.785230 48 H 9.438755 5.900827 11.160663 3.409767 8.789089 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141686 8.077184 7.520986 8.393963 33 H 5.726884 4.968803 6.830270 6.206221 7.042096 34 H 7.077980 6.518621 8.298412 7.825387 8.634199 35 H 6.239167 4.685528 7.179517 5.872952 7.027563 36 H 7.693934 6.363894 8.753246 7.604917 8.719586 37 H 6.520993 5.546224 7.618180 6.798580 7.744311 38 H 6.947226 5.287131 7.803128 6.362855 7.553252 39 H 8.816957 7.036629 9.704622 8.113043 9.396325 40 H 11.152708 10.249112 12.390740 11.580725 12.592617 41 H 11.227070 9.504577 12.162628 10.585358 11.875644 42 H 9.175454 8.528861 10.291999 9.718104 10.544341 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611882 8.158395 10.322155 8.977921 10.035301 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359727 3.254421 0.000000 34 H 9.995493 2.607709 1.779207 0.000000 35 H 8.269369 3.059453 4.260703 4.746757 0.000000 36 H 9.998979 2.497796 4.715414 4.528805 1.776171 37 H 9.053531 2.474963 4.853548 4.877972 1.774253 38 H 8.720711 4.034410 2.598004 3.460426 3.488484 39 H 10.545592 4.314896 4.529922 4.582021 3.542639 40 H 13.950591 4.493968 6.149611 4.651046 6.443970 41 H 13.021042 5.801971 6.602776 6.117936 5.556878 42 H 11.815339 4.914417 3.582832 2.547754 6.843739 43 H 6.635429 5.144818 4.667958 5.394803 5.924298 44 H 11.012754 6.969254 4.765678 5.189723 7.119831 45 H 4.581345 6.841919 5.913944 7.086153 6.709253 46 H 4.597525 5.574528 4.499363 6.023943 3.819609 47 H 2.675550 8.954862 7.709738 9.131205 8.201762 48 H 2.676029 8.049921 6.707807 8.356780 6.084869 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163707 4.706427 2.416179 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772615 2.499322 4.300204 42 H 6.420316 7.186800 4.508976 5.358829 4.694181 43 H 6.815408 5.592007 6.667456 8.346794 9.353484 44 H 7.264907 8.338174 3.664635 4.667074 7.150657 45 H 8.008677 6.741366 7.463986 9.318898 11.187803 46 H 5.527928 4.924893 4.392496 6.023777 9.496657 47 H 9.741301 8.536261 8.827615 10.760002 13.291281 48 H 7.847318 7.205630 6.459338 8.091267 11.925093 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610272 0.000000 44 H 5.812578 4.167134 9.292793 0.000000 45 H 11.663405 9.204488 2.256687 10.073555 0.000000 46 H 8.488652 7.991867 4.794806 7.426695 4.297771 47 H 13.212221 11.095299 4.704869 11.240290 2.452713 48 H 10.531478 10.134517 6.345765 8.960553 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795647652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 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 0.000000605 -0.000003073 -0.000002123 2 9 0.000000399 -0.000002208 -0.000000490 3 9 -0.000000288 0.000001477 0.000000251 4 8 -0.000000270 0.000001465 0.000000618 5 7 0.000000023 -0.000000927 0.000003067 6 7 0.000000031 -0.000000258 -0.000001471 7 7 -0.000000142 0.000000387 0.000003734 8 7 0.000000048 -0.000001022 0.000005377 9 7 -0.000000311 0.000002240 -0.000000603 10 6 -0.000000043 0.000000088 0.000000181 11 6 0.000000105 -0.000000360 -0.000001569 12 6 0.000000202 -0.000001286 0.000001367 13 6 -0.000000110 0.000000445 0.000000196 14 6 -0.000000123 0.000001063 -0.000002736 15 6 0.000000231 -0.000001060 -0.000001640 16 6 0.000000149 -0.000000689 -0.000000159 17 6 -0.000000340 0.000001983 0.000000576 18 6 0.000000248 -0.000001223 -0.000001583 19 6 0.000000081 -0.000000395 -0.000000107 20 6 -0.000000425 0.000002361 0.000000554 21 6 0.000000250 -0.000001769 0.000003925 22 6 0.000000516 -0.000002801 -0.000001941 23 6 -0.000000201 0.000001149 0.000000251 24 6 0.000000129 -0.000000503 -0.000001407 25 6 -0.000000186 0.000000353 0.000005131 26 6 0.000000392 -0.000001359 -0.000001642 27 6 -0.000000133 0.000001121 -0.000001017 28 6 0.000000177 -0.000000605 -0.000001686 29 6 -0.000000079 0.000001799 -0.000000589 30 6 -0.000000008 0.000000951 -0.000001026 31 6 -0.000000679 0.000001496 -0.000000566 32 1 0.000000283 -0.000001297 -0.000001979 33 1 0.000000216 -0.000001433 0.000001412 34 1 0.000000405 -0.000002393 0.000000980 35 1 -0.000000295 0.000001999 -0.000002388 36 1 -0.000000203 0.000001547 -0.000002725 37 1 -0.000000025 0.000000688 -0.000003977 38 1 -0.000000311 0.000001525 0.000001799 39 1 -0.000000538 0.000002908 0.000000783 40 1 0.000000241 -0.000001330 -0.000000381 41 1 -0.000000651 0.000003552 0.000000833 42 1 0.000000429 -0.000002862 0.000003573 43 1 0.000000727 -0.000003763 -0.000002164 44 1 -0.000000364 0.000001238 0.000006065 45 1 0.000000492 -0.000002619 -0.000002033 46 1 -0.000000321 0.000001762 -0.000000714 47 1 0.000000231 -0.000001381 -0.000001662 48 1 -0.000000563 0.000003016 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001649 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 0.000000036 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= 3.05D-11 DEPred=-1.17D-12 R=-2.60D+01 Trust test=-2.60D+01 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.13438490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48526 0.51474 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 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 0.00000 1.89081 A36 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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=-8.053151D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716892 2.570068 2 9 0 -3.569141 -1.124058 1.740368 3 9 0 -7.011477 -1.113595 -1.428646 4 8 0 -0.871652 0.275448 -1.264317 5 7 0 -2.122067 2.042583 0.714941 6 7 0 1.547887 -1.021101 0.236546 7 7 0 -1.813703 2.737688 -0.402140 8 7 0 -3.474245 3.765176 0.724624 9 7 0 8.648134 0.957587 -1.666380 10 6 0 -1.559277 -0.214785 -0.140721 11 6 0 -0.888224 -1.566559 0.262670 12 6 0 -1.431728 0.804088 1.016684 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806522 -2.523754 -0.929633 15 6 0 0.476515 -1.386721 0.873041 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518356 -0.256790 -1.770156 18 6 0 2.650206 -0.972068 1.061014 19 6 0 -5.304776 -1.125913 0.179650 20 6 0 -4.850681 -0.470445 -2.111015 21 6 0 -3.113226 2.666939 1.370266 22 6 0 2.403004 -1.318248 2.367217 23 6 0 -5.723124 -0.901910 -1.123828 24 6 0 3.945439 -0.566071 0.496038 25 6 0 -2.654860 3.758624 -0.352584 26 6 0 5.122832 -0.581159 1.259930 27 6 0 4.015325 -0.150206 -0.842185 28 6 0 6.332334 -0.190369 0.709827 29 6 0 5.219940 0.242315 -1.403910 30 6 0 6.388329 0.225265 -0.629189 31 6 0 7.633878 0.628822 -1.201113 32 1 0 -1.530540 -2.010862 1.029082 33 1 0 -0.372756 1.027406 1.169514 34 1 0 -1.852048 0.410565 1.942028 35 1 0 -0.151249 -2.114449 -1.699852 36 1 0 -1.797562 -2.688138 -1.360266 37 1 0 -0.407129 -3.488988 -0.607542 38 1 0 -1.065086 1.231417 -1.326219 39 1 0 -2.813445 0.072284 -2.525208 40 1 0 -5.990429 -1.464583 0.947113 41 1 0 -5.210740 -0.308453 -3.120712 42 1 0 -3.527646 2.296563 2.297609 43 1 0 3.086165 -1.357607 3.203579 44 1 0 -2.668034 4.520430 -1.120064 45 1 0 5.101818 -0.905755 2.294951 46 1 0 3.106853 -0.138763 -1.433678 47 1 0 7.236253 -0.206868 1.309282 48 1 0 5.262450 0.563364 -2.439327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081764 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334422 8.720328 3.128546 4.804538 7 N 5.937191 4.752367 6.550035 2.773705 1.351344 8 N 7.162651 4.994532 6.399296 4.786186 2.189932 9 N 9.353060 12.853054 15.797776 9.552660 11.083553 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089024 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024675 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978304 4.400789 5.655305 19 C 6.536400 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836208 6.109231 4.205343 1.342262 22 C 1.712383 6.008092 10.152976 5.143081 5.873795 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637317 11.138142 5.197247 6.608149 25 C 7.079316 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722153 12.439991 6.560446 7.724610 27 C 4.975928 8.071065 11.084332 4.923609 6.700787 28 C 6.078851 9.998650 13.545579 7.484093 8.744312 29 C 6.293705 9.434055 12.306366 6.093281 7.850832 30 C 6.767361 10.324083 13.490237 7.287883 8.805463 31 C 8.192129 11.714629 14.750397 8.513103 10.042333 32 H 2.768075 2.334147 6.073400 3.304698 4.108407 33 H 3.279247 3.895068 7.443584 2.595741 2.072995 34 H 3.419288 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949543 6.938154 2.533827 5.195793 36 H 4.783437 3.898560 5.446905 3.106341 5.176051 37 H 3.817936 4.593897 7.066407 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937721 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872044 3.465961 6.136060 4.881242 2.131899 43 H 2.446990 6.818257 11.112130 6.188157 6.699276 44 H 8.012783 6.391738 7.120601 4.611689 3.131302 45 H 4.435238 8.691418 12.674395 7.053083 7.960756 46 H 4.906617 7.457498 10.165182 4.003593 6.059409 47 H 6.777928 10.852815 14.536719 8.520221 9.643206 48 H 7.117245 9.915354 12.429117 6.252261 8.165084 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954744 2.254490 0.000000 9 N 7.612479 10.687240 12.670893 0.000000 10 C 3.232173 2.974924 4.500668 10.387172 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580228 2.428534 3.609047 10.431970 1.547241 13 C 4.673631 3.425574 4.414788 11.831380 1.535104 14 C 3.026744 5.382884 7.028794 10.102131 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316390 4.697883 12.930307 2.577881 17 C 5.502530 3.707318 4.733083 12.227386 2.548493 18 C 1.377410 5.985782 7.750066 6.865667 4.442678 19 C 6.853700 5.239608 5.250771 14.227877 3.868017 20 C 6.837831 4.736624 5.279764 13.581420 3.844575 21 C 6.050862 2.198907 1.324127 12.266732 3.605853 22 C 2.315013 6.473065 7.942378 7.775022 4.817370 23 C 7.398137 5.389906 5.500539 14.501213 4.333159 24 C 2.454108 6.699945 8.594397 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718769 4.127126 26 C 3.744476 7.867194 9.648156 4.833092 6.837151 27 C 2.830259 6.520057 8.595276 4.834193 5.618933 28 C 4.879041 8.727422 10.574287 3.510995 7.937352 29 C 4.215600 7.530110 9.619254 3.511840 6.911032 30 C 5.072751 8.581209 10.565706 2.592061 7.974753 31 C 6.467488 9.713005 11.701947 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959000 2.733402 4.160834 9.456407 2.160460 34 H 4.064222 3.303346 3.920077 11.116370 2.194224 35 H 2.798590 5.290656 7.175679 9.320283 2.832341 36 H 4.064584 5.509796 6.985935 11.067863 2.767949 37 H 3.259607 6.386872 7.987788 10.143518 3.502252 38 H 3.787307 1.919167 4.053386 9.723031 1.934201 39 H 5.276740 3.551237 4.963418 11.527755 2.709451 40 H 7.584707 6.076562 5.807844 15.066014 4.730801 41 H 7.580111 5.311260 5.864852 13.992367 4.714054 42 H 6.404366 3.228132 2.152663 12.874614 4.015818 43 H 3.358992 7.333578 8.684878 7.746749 5.836995 44 H 7.093867 2.103204 2.150176 11.876362 4.960920 45 H 4.108621 8.268821 9.891024 5.633874 7.126017 46 H 2.449192 5.792229 7.950463 5.653488 4.842550 47 H 5.845617 9.669595 11.438256 3.493412 8.914253 48 H 4.844461 7.677875 9.828124 3.495098 7.240516 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451839 5.913232 4.280114 2.220857 19 C 4.439256 4.407497 2.451854 4.839293 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586220 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180837 6.531313 24 C 4.941633 5.573359 7.050613 5.333497 3.584555 25 C 5.644211 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703755 8.343257 6.612496 4.731478 27 C 5.222217 5.834077 7.069000 5.375090 4.122396 28 C 7.364123 7.833502 9.448033 7.687378 5.979007 29 C 6.584769 7.100672 8.339055 6.647881 5.508025 30 C 7.546806 8.012317 9.451811 7.708000 6.309100 31 C 8.921243 9.334589 10.751232 9.014033 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129725 35 H 2.166750 4.187726 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940816 6.407422 5.623991 43 H 4.948574 5.465052 7.199215 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982485 45 H 6.359830 6.873481 8.608858 6.922741 4.862776 46 H 4.569118 5.243277 6.226873 4.610504 3.714435 47 H 8.303691 8.731639 10.430328 8.664117 6.875785 48 H 7.047564 7.537505 8.590405 6.974375 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824830 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777040 4.309822 6.823134 4.539403 4.998123 22 C 6.662062 7.301168 1.373723 8.014507 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806377 1.470258 9.272540 9.174835 25 C 4.909013 4.344961 7.247167 5.582475 5.079245 26 C 9.131669 9.162793 2.511227 10.497560 10.528366 27 C 8.125587 7.591366 2.482171 9.426581 8.962061 28 C 10.328405 10.158288 3.780536 11.686687 11.536698 29 C 9.446785 8.760197 3.762195 10.730766 10.120544 30 C 10.475698 9.983817 4.273635 11.798670 11.357604 31 C 11.821387 11.201806 5.702373 13.129904 12.565847 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626012 5.471877 5.749542 34 H 2.893114 4.123379 4.791467 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573918 4.995644 36 H 3.355002 3.006758 5.346974 4.136718 3.847508 37 H 4.532974 4.634491 4.297239 5.494609 5.578278 38 H 4.023926 2.903511 4.935344 5.079333 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709088 4.802749 7.097814 4.399691 5.370541 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536674 45 H 9.252839 9.552677 2.745433 10.621684 10.892853 46 H 7.366187 6.634798 2.669534 8.621647 7.993193 47 H 11.257978 11.186914 4.656071 12.625296 12.564309 48 H 9.788232 8.844377 4.629661 11.017212 10.171134 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812899 2.538934 9.809071 0.000000 25 C 2.090476 7.665112 5.632907 7.936441 0.000000 26 C 8.854094 3.027680 11.109454 1.403571 9.051322 27 C 7.977938 3.776792 9.771478 1.403093 7.746615 28 C 9.890349 4.411200 12.214854 2.425722 9.873850 29 C 9.111340 4.959020 11.006287 2.426447 8.688049 30 C 10.011951 5.219549 12.173845 2.803580 9.712900 31 C 11.236822 6.624659 13.444651 4.232337 10.787669 32 H 4.950063 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651833 3.870960 34 H 2.647395 4.612489 5.109530 6.054384 4.137541 35 H 6.407855 4.868183 5.731304 4.899210 6.525043 36 H 6.153342 5.780613 4.319323 6.397741 6.581119 37 H 7.009288 4.632295 5.934587 5.357815 7.592442 38 H 3.677857 5.671852 5.127316 5.626450 3.140402 39 H 4.690077 7.285653 3.373301 7.430877 4.281886 40 H 5.052407 8.513979 2.162603 9.986604 6.332228 41 H 5.781125 9.439606 2.145292 9.847988 5.544022 42 H 1.081150 6.945812 5.172677 8.202885 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472396 44 H 3.136140 8.483320 6.223774 8.498371 1.081456 45 H 9.005894 2.731111 11.351980 2.165337 9.430372 46 H 7.377225 4.041459 8.868309 2.147003 7.039583 47 H 10.741238 5.070964 13.204111 3.408789 10.785223 48 H 9.438749 5.900827 11.160664 3.409767 8.789084 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718822 2.452913 2.453083 1.428757 32 H 6.809163 6.141686 8.077185 7.520986 8.393963 33 H 5.726880 4.968799 6.830265 6.206216 7.042090 34 H 7.077976 6.518618 8.298407 7.825383 8.634195 35 H 6.239168 4.685529 7.179519 5.872954 7.027565 36 H 7.693935 6.363895 8.753247 7.604918 8.719587 37 H 6.520996 5.546226 7.618183 6.798583 7.744314 38 H 6.947224 5.287130 7.803126 6.362853 7.553250 39 H 8.816958 7.036630 9.704623 8.113044 9.396326 40 H 11.152707 10.249111 12.390739 11.580724 12.592616 41 H 11.227071 9.504578 12.162628 10.585359 11.875645 42 H 9.175447 8.528856 10.291991 9.718098 10.544334 43 H 2.920387 4.323120 4.256626 5.323693 5.300932 44 H 9.611878 8.158392 10.322149 8.977916 10.035294 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359721 3.254422 0.000000 34 H 9.995488 2.607710 1.779207 0.000000 35 H 8.269370 3.059453 4.260702 4.746757 0.000000 36 H 9.998981 2.497796 4.715414 4.528805 1.776171 37 H 9.053535 2.474963 4.853548 4.877972 1.774253 38 H 8.720708 4.034410 2.598004 3.460426 3.488484 39 H 10.545592 4.314895 4.529922 4.582021 3.542640 40 H 13.950590 4.493968 6.149611 4.651046 6.443972 41 H 13.021043 5.801971 6.602776 6.117936 5.556880 42 H 11.815330 4.914418 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667960 5.394803 5.924297 44 H 11.012746 6.969254 4.765678 5.189723 7.119830 45 H 4.581344 6.841919 5.913939 7.086149 6.709255 46 H 4.597524 5.574528 4.499360 6.023940 3.819609 47 H 2.675549 8.954862 7.709733 9.131200 8.201764 48 H 2.676028 8.049921 6.707803 8.356776 6.084871 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939759 6.139088 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772615 2.499322 4.300204 42 H 6.420317 7.186801 4.508976 5.358830 4.694183 43 H 6.815408 5.592006 6.667458 8.346795 9.353483 44 H 7.264907 8.338174 3.664635 4.667074 7.150658 45 H 8.008679 6.741369 7.463985 9.318899 11.187801 46 H 5.527928 4.924894 4.392495 6.023778 9.496657 47 H 9.741303 8.536264 8.827613 10.760002 13.291280 48 H 7.847319 7.205632 6.459336 8.091268 11.925093 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610271 0.000000 44 H 5.812578 4.167134 9.292794 0.000000 45 H 11.663405 9.204482 2.256686 10.073550 0.000000 46 H 8.488653 7.991864 4.794806 7.426693 4.297771 47 H 13.212221 11.095290 4.704869 11.240283 2.452712 48 H 10.531480 10.134512 6.345765 8.960548 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796431210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2443. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000588 -0.000003077 -0.000002078 2 9 0.000000400 -0.000002209 -0.000000483 3 9 -0.000000268 0.000001476 0.000000252 4 8 -0.000000264 0.000001463 0.000000620 5 7 0.000000106 -0.000000950 0.000002979 6 7 0.000000103 -0.000000272 -0.000001421 7 7 -0.000000165 0.000000410 0.000003780 8 7 0.000000034 -0.000000975 0.000005321 9 7 -0.000000410 0.000002202 -0.000000560 10 6 -0.000000026 0.000000108 0.000000176 11 6 0.000000104 -0.000000375 -0.000001580 12 6 0.000000192 -0.000001275 0.000001367 13 6 -0.000000084 0.000000451 0.000000205 14 6 -0.000000124 0.000001062 -0.000002738 15 6 0.000000238 -0.000001039 -0.000001672 16 6 0.000000134 -0.000000698 -0.000000128 17 6 -0.000000371 0.000001989 0.000000532 18 6 0.000000263 -0.000001213 -0.000001625 19 6 0.000000063 -0.000000396 -0.000000126 20 6 -0.000000426 0.000002356 0.000000567 21 6 0.000000224 -0.000001761 0.000003942 22 6 0.000000546 -0.000002769 -0.000002001 23 6 -0.000000205 0.000001150 0.000000241 24 6 0.000000109 -0.000000508 -0.000001394 25 6 -0.000000181 0.000000312 0.000005160 26 6 0.000000238 -0.000001398 -0.000001665 27 6 -0.000000207 0.000001089 -0.000000885 28 6 0.000000138 -0.000000735 -0.000001345 29 6 -0.000000416 0.000001804 -0.000000757 30 6 -0.000000188 0.000000892 -0.000000946 31 6 -0.000000043 0.000001706 -0.000000855 32 1 0.000000274 -0.000001301 -0.000001970 33 1 0.000000220 -0.000001436 0.000001412 34 1 0.000000398 -0.000002402 0.000000991 35 1 -0.000000294 0.000002002 -0.000002388 36 1 -0.000000209 0.000001547 -0.000002726 37 1 -0.000000024 0.000000687 -0.000003975 38 1 -0.000000316 0.000001524 0.000001805 39 1 -0.000000533 0.000002911 0.000000787 40 1 0.000000246 -0.000001331 -0.000000378 41 1 -0.000000647 0.000003551 0.000000839 42 1 0.000000413 -0.000002875 0.000003602 43 1 0.000000714 -0.000003763 -0.000002169 44 1 -0.000000367 0.000001234 0.000006073 45 1 0.000000516 -0.000002619 -0.000002062 46 1 -0.000000285 0.000001782 -0.000000710 47 1 0.000000311 -0.000001382 -0.000001661 48 1 -0.000000519 0.000003052 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 8.90D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.79512418D-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: 0.65426 0.34574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 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-3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.504671D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716884 2.570070 2 9 0 -3.569142 -1.124060 1.740367 3 9 0 -7.011474 -1.113598 -1.428652 4 8 0 -0.871652 0.275452 -1.264314 5 7 0 -2.122071 2.042584 0.714944 6 7 0 1.547888 -1.021100 0.236546 7 7 0 -1.813706 2.737691 -0.402135 8 7 0 -3.474252 3.765174 0.724626 9 7 0 8.648137 0.957577 -1.666384 10 6 0 -1.559277 -0.214783 -0.140719 11 6 0 -0.888223 -1.566557 0.262671 12 6 0 -1.431730 0.804089 1.016687 13 6 0 -3.037259 -0.461096 -0.474551 14 6 0 -0.806521 -2.523751 -0.929632 15 6 0 0.476515 -1.386718 0.873042 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518355 -0.256788 -1.770156 18 6 0 2.650207 -0.972065 1.061014 19 6 0 -5.304775 -1.125916 0.179646 20 6 0 -4.850678 -0.470445 -2.111017 21 6 0 -3.113233 2.666936 1.370268 22 6 0 2.403005 -1.318241 2.367219 23 6 0 -5.723123 -0.901912 -1.123832 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654865 3.758625 -0.352580 26 6 0 5.122834 -0.581159 1.259929 27 6 0 4.015327 -0.150209 -0.842186 28 6 0 6.332336 -0.190371 0.709825 29 6 0 5.219942 0.242310 -1.403912 30 6 0 6.388332 0.225259 -0.629191 31 6 0 7.633881 0.628814 -1.201117 32 1 0 -1.530539 -2.010861 1.029083 33 1 0 -0.372759 1.027409 1.169518 34 1 0 -1.852052 0.410565 1.942030 35 1 0 -0.151248 -2.114445 -1.699851 36 1 0 -1.797560 -2.688136 -1.360265 37 1 0 -0.407127 -3.488985 -0.607541 38 1 0 -1.065086 1.231421 -1.326215 39 1 0 -2.813443 0.072287 -2.525207 40 1 0 -5.990429 -1.464587 0.947109 41 1 0 -5.210737 -0.308453 -3.120715 42 1 0 -3.527653 2.296559 2.297609 43 1 0 3.086166 -1.357599 3.203581 44 1 0 -2.668039 4.520432 -1.120059 45 1 0 5.101819 -0.905752 2.294951 46 1 0 3.106855 -0.138766 -1.433679 47 1 0 7.236254 -0.206870 1.309280 48 1 0 5.262453 0.563357 -2.439330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081761 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334424 8.720328 3.128546 4.804541 7 N 5.937187 4.752367 6.550035 2.773705 1.351344 8 N 7.162648 4.994532 6.399294 4.786186 2.189932 9 N 9.353060 12.853057 15.797776 9.552661 11.083562 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678119 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655308 19 C 6.536401 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965109 3.836207 6.109229 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143079 5.873795 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637320 11.138141 5.197247 6.608154 25 C 7.079313 5.390449 6.623936 4.017911 2.090042 26 C 4.703976 8.722156 12.439992 6.560445 7.724615 27 C 4.975928 8.071068 11.084332 4.923610 6.700794 28 C 6.078851 9.998653 13.545579 7.484093 8.744319 29 C 6.293705 9.434058 12.306366 6.093283 7.850840 30 C 6.767361 10.324086 13.490236 7.287884 8.805471 31 C 8.192129 11.714633 14.750397 8.513104 10.042342 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279243 3.895068 7.443584 2.595741 2.072995 34 H 3.419286 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949541 6.938152 2.533827 5.195793 36 H 4.783439 3.898558 5.446903 3.106342 5.176051 37 H 3.817939 4.593896 7.066406 3.849430 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872043 3.465960 6.136058 4.881241 2.131899 43 H 2.446990 6.818259 11.112131 6.188155 6.699275 44 H 8.012780 6.391738 7.120601 4.611689 3.131302 45 H 4.435238 8.691420 12.674395 7.053082 7.960759 46 H 4.906617 7.457500 10.165181 4.003595 6.059417 47 H 6.777928 10.852819 14.536719 8.520221 9.643212 48 H 7.117245 9.915357 12.429116 6.252263 8.165093 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687249 12.670905 0.000000 10 C 3.232174 2.974924 4.500668 10.387174 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431978 1.547241 13 C 4.673632 3.425574 4.414787 11.831381 1.535104 14 C 3.026743 5.382884 7.028793 10.102129 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316390 4.697882 12.930309 2.577881 17 C 5.502530 3.707319 4.733082 12.227386 2.548493 18 C 1.377410 5.985784 7.750070 6.865668 4.442678 19 C 6.853701 5.239608 5.250770 14.227879 3.868017 20 C 6.837830 4.736624 5.279762 13.581420 3.844575 21 C 6.050866 2.198907 1.324127 12.266743 3.605852 22 C 2.315013 6.473064 7.942378 7.775023 4.817370 23 C 7.398137 5.389907 5.500537 14.501213 4.333159 24 C 2.454108 6.699949 8.594403 5.395640 5.552547 25 C 6.391867 1.323749 1.353444 11.718781 4.127126 26 C 3.744476 7.867198 9.648162 4.833092 6.837152 27 C 2.830259 6.520064 8.595284 4.834193 5.618935 28 C 4.879041 8.727428 10.574295 3.510995 7.937353 29 C 4.215600 7.530118 9.619264 3.511841 6.911035 30 C 5.072751 8.581217 10.565716 2.592061 7.974756 31 C 6.467488 9.713013 11.701959 1.163303 9.292484 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959005 2.733402 4.160834 9.456415 2.160460 34 H 4.064225 3.303346 3.920077 11.116377 2.194224 35 H 2.798589 5.290657 7.175679 9.320280 2.832341 36 H 4.064583 5.509797 6.985934 11.067860 2.767949 37 H 3.259604 6.386873 7.987787 10.143513 3.502252 38 H 3.787308 1.919168 4.053386 9.723035 1.934201 39 H 5.276739 3.551237 4.963416 11.527755 2.709451 40 H 7.584708 6.076562 5.807843 15.066016 4.730801 41 H 7.580110 5.311260 5.864850 13.992366 4.714054 42 H 6.404370 3.228132 2.152663 12.874626 4.015817 43 H 3.358992 7.333575 8.684877 7.746749 5.836995 44 H 7.093870 2.103204 2.150176 11.876374 4.960920 45 H 4.108620 8.268823 9.891029 5.633875 7.126018 46 H 2.449192 5.792236 7.950471 5.653488 4.842552 47 H 5.845617 9.669600 11.438264 3.493412 8.914255 48 H 4.844461 7.677884 9.828136 3.495099 7.240519 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437429 22 C 3.914456 4.586220 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573363 7.050614 5.333496 3.584555 25 C 5.644211 3.478539 4.238767 6.574011 6.146726 26 C 6.172385 6.703759 8.343258 6.612495 4.731478 27 C 5.222217 5.834083 7.069001 5.375087 4.122396 28 C 7.364123 7.833507 9.448034 7.687376 5.979006 29 C 6.584768 7.100679 8.339056 6.647878 5.508025 30 C 7.546806 8.012323 9.451812 7.707997 6.309100 31 C 8.921243 9.334596 10.751234 9.014031 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102080 2.874217 3.940814 6.407421 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982485 45 H 6.359829 6.873484 8.608859 6.922740 4.862776 46 H 4.569118 5.243284 6.226874 4.610501 3.714435 47 H 8.303691 8.731644 10.430329 8.664115 6.875785 48 H 7.047564 7.537512 8.590406 6.974372 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823137 4.539402 4.998122 22 C 6.662063 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921369 7.806377 1.470258 9.272541 9.174834 25 C 4.909012 4.344960 7.247169 5.582475 5.079244 26 C 9.131670 9.162793 2.511227 10.497562 10.528365 27 C 8.125588 7.591366 2.482171 9.426582 8.962060 28 C 10.328407 10.158288 3.780536 11.686689 11.536698 29 C 9.446786 8.760197 3.762195 10.730767 10.120543 30 C 10.475700 9.983817 4.273635 11.798671 11.357603 31 C 11.821389 11.201806 5.702373 13.129905 12.565847 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749542 34 H 2.893114 4.123379 4.791470 4.169901 5.118118 35 H 4.555168 3.846198 4.095798 5.573916 4.995642 36 H 3.354999 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709087 4.802748 7.097818 4.399689 5.370539 43 H 7.580682 8.340835 2.220200 8.922205 9.592991 44 H 5.795696 4.895661 7.950367 6.365757 5.536674 45 H 9.252841 9.552677 2.745432 10.621685 10.892853 46 H 7.366188 6.634798 2.669534 8.621647 7.993193 47 H 11.257980 11.186913 4.656071 12.625298 12.564308 48 H 9.788234 8.844377 4.629661 11.017213 10.171133 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076292 8.854079 0.000000 24 C 7.812905 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936446 0.000000 26 C 8.854100 3.027680 11.109454 1.403571 9.051326 27 C 7.977946 3.776792 9.771478 1.403093 7.746622 28 C 9.890357 4.411200 12.214854 2.425722 9.873857 29 C 9.111349 4.959020 11.006287 2.426447 8.688058 30 C 10.011960 5.219549 12.173845 2.803580 9.712909 31 C 11.236833 6.624659 13.444651 4.232337 10.787679 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651838 3.870960 34 H 2.647395 4.612490 5.109530 6.054389 4.137541 35 H 6.407854 4.868183 5.731302 4.899209 6.525043 36 H 6.153341 5.780613 4.319321 6.397740 6.581119 37 H 7.009287 4.632296 5.934586 5.357812 7.592442 38 H 3.677857 5.671850 5.127316 5.626452 3.140402 39 H 4.690076 7.285652 3.373301 7.430876 4.281885 40 H 5.052406 8.513980 2.162603 9.986605 6.332228 41 H 5.781124 9.439606 2.145292 9.847987 5.544021 42 H 1.081150 6.945814 5.172675 8.202892 3.150063 43 H 7.615147 1.080629 9.825361 2.948840 8.472394 44 H 3.136140 8.483319 6.223774 8.498376 1.081456 45 H 9.005899 2.731111 11.351980 2.165337 9.430375 46 H 7.377234 4.041459 8.868309 2.147003 7.039591 47 H 10.741246 5.070964 13.204112 3.408789 10.785230 48 H 9.438760 5.900827 11.160664 3.409767 8.789095 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809163 6.141685 8.077184 7.520986 8.393963 33 H 5.726884 4.968806 6.830271 6.206225 7.042098 34 H 7.077980 6.518624 8.298413 7.825390 8.634201 35 H 6.239167 4.685527 7.179517 5.872951 7.027562 36 H 7.693934 6.363893 8.753246 7.604916 8.719585 37 H 6.520994 5.546222 7.618180 6.798578 7.744310 38 H 6.947225 5.287133 7.803128 6.362857 7.553253 39 H 8.816957 7.036630 9.704622 8.113043 9.396325 40 H 11.152708 10.249113 12.390741 11.580725 12.592617 41 H 11.227070 9.504577 12.162627 10.585358 11.875644 42 H 9.175454 8.528865 10.292000 9.718108 10.544344 43 H 2.920387 4.323120 4.256626 5.323693 5.300932 44 H 9.611882 8.158399 10.322155 8.977925 10.035303 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359729 3.254421 0.000000 34 H 9.995495 2.607709 1.779207 0.000000 35 H 8.269368 3.059453 4.260703 4.746758 0.000000 36 H 9.998978 2.497796 4.715414 4.528804 1.776171 37 H 9.053530 2.474964 4.853548 4.877972 1.774253 38 H 8.720712 4.034410 2.598004 3.460426 3.488484 39 H 10.545592 4.314896 4.529922 4.582021 3.542639 40 H 13.950592 4.493968 6.149611 4.651046 6.443969 41 H 13.021042 5.801972 6.602776 6.117936 5.556877 42 H 11.815342 4.914416 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667958 5.394803 5.924298 44 H 11.012757 6.969254 4.765678 5.189723 7.119831 45 H 4.581345 6.841919 5.913942 7.086153 6.709255 46 H 4.597524 5.574527 4.499368 6.023946 3.819606 47 H 2.675549 8.954862 7.709738 9.131205 8.201762 48 H 2.676028 8.049920 6.707812 8.356783 6.084867 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416179 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772615 2.499322 4.300204 42 H 6.420315 7.186800 4.508976 5.358829 4.694181 43 H 6.815409 5.592007 6.667456 8.346794 9.353485 44 H 7.264908 8.338174 3.664636 4.667074 7.150658 45 H 8.008678 6.741367 7.463985 9.318897 11.187803 46 H 5.527926 4.924889 4.392499 6.023778 9.496658 47 H 9.741302 8.536261 8.827614 10.760001 13.291282 48 H 7.847316 7.205626 6.459341 8.091267 11.925094 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812578 4.167134 9.292792 0.000000 45 H 11.663405 9.204487 2.256686 10.073552 0.000000 46 H 8.488652 7.991872 4.794806 7.426700 4.297771 47 H 13.212220 11.095299 4.704869 11.240289 2.452712 48 H 10.531478 10.134522 6.345765 8.960559 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795403970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2799 2617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3106 1660. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003070 -0.000002142 2 9 0.000000397 -0.000002200 -0.000000498 3 9 -0.000000312 0.000001476 0.000000247 4 8 -0.000000272 0.000001456 0.000000615 5 7 -0.000000068 -0.000000928 0.000003197 6 7 0.000000030 -0.000000248 -0.000001476 7 7 -0.000000101 0.000000356 0.000003671 8 7 0.000000084 -0.000001090 0.000005418 9 7 -0.000000458 0.000002201 -0.000000534 10 6 -0.000000068 0.000000065 0.000000188 11 6 0.000000092 -0.000000347 -0.000001567 12 6 0.000000208 -0.000001301 0.000001363 13 6 -0.000000140 0.000000442 0.000000193 14 6 -0.000000123 0.000001066 -0.000002735 15 6 0.000000215 -0.000001078 -0.000001630 16 6 0.000000163 -0.000000676 -0.000000198 17 6 -0.000000300 0.000001975 0.000000629 18 6 0.000000263 -0.000001222 -0.000001576 19 6 0.000000111 -0.000000390 -0.000000078 20 6 -0.000000421 0.000002364 0.000000533 21 6 0.000000275 -0.000001757 0.000003901 22 6 0.000000524 -0.000002808 -0.000001936 23 6 -0.000000204 0.000001146 0.000000267 24 6 0.000000160 -0.000000504 -0.000001384 25 6 -0.000000239 0.000000436 0.000005115 26 6 0.000000293 -0.000001392 -0.000001663 27 6 -0.000000203 0.000001097 -0.000000931 28 6 0.000000123 -0.000000736 -0.000001336 29 6 -0.000000393 0.000001815 -0.000000773 30 6 -0.000000242 0.000000877 -0.000000905 31 6 0.000000034 0.000001722 -0.000000896 32 1 0.000000292 -0.000001293 -0.000001983 33 1 0.000000222 -0.000001426 0.000001411 34 1 0.000000413 -0.000002383 0.000000965 35 1 -0.000000297 0.000001996 -0.000002387 36 1 -0.000000198 0.000001548 -0.000002724 37 1 -0.000000025 0.000000686 -0.000003976 38 1 -0.000000309 0.000001532 0.000001794 39 1 -0.000000540 0.000002905 0.000000776 40 1 0.000000235 -0.000001327 -0.000000384 41 1 -0.000000658 0.000003551 0.000000822 42 1 0.000000454 -0.000002845 0.000003531 43 1 0.000000718 -0.000003763 -0.000002173 44 1 -0.000000359 0.000001231 0.000006060 45 1 0.000000514 -0.000002621 -0.000002068 46 1 -0.000000302 0.000001781 -0.000000717 47 1 0.000000308 -0.000001377 -0.000001673 48 1 -0.000000516 0.000003058 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001650 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 0.000000032 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 Trust test= 0.00D+00 RLast= 9.39D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.28464915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259593D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.63000 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13490 -0.00000 0.00000 -0.00001 -0.00001 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98308 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00001 0.00001 2.12441 D14 -2.07224 0.00000 0.00000 0.00001 0.00001 -2.07224 D15 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D16 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03408 D20 -0.00733 -0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00001 0.00001 -0.92027 D31 1.24953 0.00000 0.00000 0.00001 0.00001 1.24954 D32 -2.98549 0.00000 0.00000 0.00001 0.00001 -2.98549 D33 -2.99048 0.00000 0.00000 0.00001 0.00001 -2.99048 D34 -0.82067 0.00000 0.00000 0.00001 0.00001 -0.82066 D35 1.22749 0.00000 0.00000 0.00001 0.00001 1.22750 D36 1.17589 0.00000 0.00000 0.00001 0.00001 1.17590 D37 -2.93748 0.00000 0.00000 0.00001 0.00001 -2.93747 D38 -0.88932 0.00000 0.00000 0.00001 0.00001 -0.88932 D39 1.15859 0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 -0.00000 0.00000 0.00000 0.00000 1.12736 D55 -0.97559 -0.00000 0.00000 0.00000 0.00000 -0.97558 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06399 D57 -1.07174 -0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 0.00000 0.00000 3.10851 D59 1.02009 -0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93367 0.00000 0.00000 0.00002 0.00002 1.93369 D64 -1.23942 0.00000 0.00000 0.00002 0.00002 -1.23941 D65 -2.16756 0.00000 0.00000 0.00002 0.00002 -2.16754 D66 0.94252 0.00000 0.00000 0.00002 0.00002 0.94254 D67 -0.10431 0.00000 0.00000 0.00002 0.00002 -0.10429 D68 3.00578 0.00000 0.00000 0.00002 0.00002 3.00580 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13772 0.00000 0.00000 0.00001 0.00001 -3.13771 D87 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06633 0.00000 0.00000 0.00005 0.00005 -3.06628 D90 0.07581 0.00000 0.00000 0.00005 0.00005 0.07586 D91 0.07830 0.00000 0.00000 0.00005 0.00005 0.07835 D92 -3.06275 0.00000 0.00000 0.00005 0.00005 -3.06269 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00960 0.00000 0.00000 0.00001 0.00001 0.00961 D103 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D104 -3.13253 -0.00000 0.00000 0.00001 0.00001 -3.13253 D105 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.597449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716917 2.570067 2 9 0 -3.569136 -1.124036 1.740381 3 9 0 -7.011487 -1.113588 -1.428618 4 8 0 -0.871654 0.275422 -1.264333 5 7 0 -2.122048 2.042585 0.714914 6 7 0 1.547882 -1.021106 0.236549 7 7 0 -1.813688 2.737674 -0.402178 8 7 0 -3.474210 3.765189 0.724591 9 7 0 8.648118 0.957647 -1.666355 10 6 0 -1.559275 -0.214796 -0.140728 11 6 0 -0.888228 -1.566569 0.262672 12 6 0 -1.431714 0.804088 1.016665 13 6 0 -3.037261 -0.461102 -0.474548 14 6 0 -0.806530 -2.523774 -0.929623 15 6 0 0.476511 -1.386733 0.873043 16 6 0 -3.968856 -0.899532 0.467980 17 6 0 -3.518362 -0.256808 -1.770154 18 6 0 2.650202 -0.972079 1.061016 19 6 0 -5.304778 -1.125898 0.179670 20 6 0 -4.850690 -0.470459 -2.111004 21 6 0 -3.113195 2.666956 1.370242 22 6 0 2.403003 -1.318270 2.367217 23 6 0 -5.723132 -0.901907 -1.123808 24 6 0 3.945433 -0.566073 0.496043 25 6 0 -2.654836 3.758618 -0.352625 26 6 0 5.122837 -0.581222 1.259917 27 6 0 4.015305 -0.150134 -0.842158 28 6 0 6.332336 -0.190416 0.709818 29 6 0 5.219917 0.242403 -1.403878 30 6 0 6.388318 0.225294 -0.629174 31 6 0 7.633864 0.628868 -1.201093 32 1 0 -1.530546 -2.010864 1.029088 33 1 0 -0.372740 1.027402 1.169488 34 1 0 -1.852033 0.410577 1.942015 35 1 0 -0.151254 -2.114478 -1.699844 36 1 0 -1.797570 -2.688155 -1.360256 37 1 0 -0.407144 -3.489007 -0.607524 38 1 0 -1.065082 1.231392 -1.326244 39 1 0 -2.813452 0.072253 -2.525213 40 1 0 -5.990430 -1.464554 0.947141 41 1 0 -5.210753 -0.308477 -3.120702 42 1 0 -3.527609 2.296594 2.297592 43 1 0 3.086165 -1.357631 3.203578 44 1 0 -2.668011 4.520416 -1.120114 45 1 0 5.101833 -0.905881 2.294918 46 1 0 3.106825 -0.138645 -1.433637 47 1 0 7.236264 -0.206962 1.309259 48 1 0 5.262418 0.563511 -2.439277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437953 0.000000 3 F 8.751871 4.678936 0.000000 4 O 4.615412 4.273546 6.297133 0.000000 5 N 5.081782 3.629481 6.201836 2.933218 0.000000 6 N 2.562413 5.334414 8.720328 3.128544 4.804521 7 N 5.937212 4.752364 6.550031 2.773703 1.351344 8 N 7.162668 4.994533 6.399305 4.786187 2.189932 9 N 9.353059 12.853036 15.797776 9.552649 11.083501 10 C 3.864952 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678139 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914313 4.089031 6.382719 2.819888 5.028590 15 C 1.750356 4.145907 7.838518 3.024680 4.305547 16 C 5.230215 1.352472 3.591727 3.738193 3.482489 17 C 6.260108 3.616423 3.612843 2.746668 3.662303 18 C 2.538211 6.258177 9.978303 4.400793 5.655294 19 C 6.536397 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965127 3.836210 6.109239 4.205345 1.342262 22 C 1.712383 6.008086 10.152974 5.143092 5.873801 23 C 7.497419 3.590629 1.340737 4.994265 5.001873 24 C 3.979492 7.637306 11.138141 5.197246 6.608125 25 C 7.079336 5.390448 6.623938 4.017911 2.090042 26 C 4.703976 8.722149 12.439994 6.560457 7.724619 27 C 4.975927 8.071043 11.084328 4.923586 6.700716 28 C 6.078851 9.998642 13.545581 7.484100 8.744308 29 C 6.293704 9.434032 12.306363 6.093259 7.850757 30 C 6.767360 10.324067 13.490236 7.287876 8.805421 31 C 8.192129 11.714612 14.750397 8.513094 10.042285 32 H 2.768073 2.334148 6.073395 3.304697 4.108409 33 H 3.279270 3.895067 7.443584 2.595741 2.072996 34 H 3.419301 2.311739 6.348560 3.355604 2.059644 35 H 4.382074 4.949549 6.938165 2.533825 5.195792 36 H 4.783431 3.898571 5.446913 3.106334 5.176052 37 H 3.817922 4.593902 7.066411 3.849428 5.940391 38 H 5.212345 4.606789 6.392897 0.977305 2.437526 39 H 6.470062 4.494158 4.498025 2.324151 3.854695 40 H 6.937716 2.570573 2.609591 5.841233 5.226694 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872057 3.465966 6.136073 4.881244 2.131899 43 H 2.446990 6.818250 11.112127 6.188168 6.699283 44 H 8.012804 6.391736 7.120601 4.611688 3.131302 45 H 4.435237 8.691421 12.674398 7.053105 7.960798 46 H 4.906616 7.457468 10.165174 4.003550 6.059302 47 H 6.777928 10.852813 14.536723 8.520235 9.643220 48 H 7.117244 9.915326 12.429112 6.252226 8.164981 6 7 8 9 10 6 N 0.000000 7 N 5.082967 0.000000 8 N 6.954726 2.254490 0.000000 9 N 7.612480 10.687189 12.670822 0.000000 10 C 3.232166 2.974922 4.500670 10.387157 0.000000 11 C 2.496567 4.452529 5.943763 10.051602 1.562155 12 C 3.580211 2.428534 3.609047 10.431931 1.547241 13 C 4.673628 3.425571 4.414793 11.831370 1.535104 14 C 3.026751 5.382880 7.028797 10.102150 2.553499 15 C 1.298708 4.886915 6.494039 8.872419 2.558436 16 C 5.522928 4.316387 4.697888 12.930295 2.577881 17 C 5.502530 3.707317 4.733092 12.227384 2.548493 18 C 1.377410 5.985777 7.750052 6.865668 4.442675 19 C 6.853697 5.239604 5.250777 14.227869 3.868017 20 C 6.837831 4.736622 5.279774 13.581421 3.844575 21 C 6.050843 2.198907 1.324127 12.266668 3.605855 22 C 2.315013 6.473077 7.942381 7.775021 4.817375 23 C 7.398136 5.389903 5.500547 14.501210 4.333159 24 C 2.454108 6.699927 8.594368 5.395640 5.552539 25 C 6.391849 1.323749 1.353444 11.718707 4.127127 26 C 3.744474 7.867211 9.648164 4.833093 6.837156 27 C 2.830262 6.519983 8.595190 4.834194 5.618909 28 C 4.879041 8.727426 10.574279 3.510996 7.937352 29 C 4.215602 7.530032 9.619160 3.511841 6.911008 30 C 5.072752 8.581170 10.565651 2.592061 7.974741 31 C 6.467489 9.712959 11.701883 1.163303 9.292468 32 H 3.329333 4.967626 6.101913 10.939958 2.143632 33 H 2.958978 2.733404 4.160832 9.456360 2.160460 34 H 4.064204 3.303346 3.920077 11.116329 2.194224 35 H 2.798596 5.290653 7.175681 9.320301 2.832341 36 H 4.064589 5.509791 6.985940 11.067880 2.767948 37 H 3.259619 6.386869 7.987790 10.143550 3.502252 38 H 3.787301 1.919165 4.053387 9.723007 1.934201 39 H 5.276741 3.551236 4.963426 11.527755 2.709451 40 H 7.584703 6.076558 5.807849 15.066004 4.730802 41 H 7.580113 5.311258 5.864863 13.992372 4.714054 42 H 6.404346 3.228132 2.152663 12.874547 4.015822 43 H 3.358992 7.333591 8.684882 7.746747 5.837000 44 H 7.093853 2.103204 2.150176 11.876298 4.960919 45 H 4.108616 8.268872 9.891073 5.633875 7.126032 46 H 2.449197 5.792112 7.950339 5.653489 4.842510 47 H 5.845616 9.669619 11.438272 3.493412 8.914260 48 H 4.844464 7.677762 9.827994 3.495099 7.240482 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531171 3.905580 3.072111 0.000000 15 C 1.505791 2.908891 3.875485 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819916 4.490293 17 C 3.572879 3.639500 1.397064 3.633134 4.921609 18 C 3.675766 4.451828 5.913230 4.280116 2.220856 19 C 4.439256 4.407497 2.451854 4.839299 5.828559 20 C 4.747304 4.805848 2.442662 4.686895 6.174396 21 C 4.909167 2.534299 3.632322 6.128112 5.437425 22 C 3.914456 4.586224 6.197325 4.756416 2.438979 23 C 5.073499 5.090021 2.798169 5.180842 6.531312 24 C 4.941633 5.573338 7.050609 5.333505 3.584555 25 C 5.644211 3.478539 4.238768 6.574010 6.146726 26 C 6.172383 6.703760 8.343261 6.612487 4.731476 27 C 5.222220 5.834020 7.068984 5.375120 4.122397 28 C 7.364122 7.833497 9.448034 7.687376 5.979006 29 C 6.584771 7.100614 8.339038 6.647911 5.508026 30 C 7.546806 8.012284 9.451803 7.708014 6.309100 31 C 8.921245 9.334552 10.751224 9.014050 7.719611 32 H 1.094241 2.816714 2.633035 2.150308 2.107645 33 H 2.795841 1.093000 3.466723 4.147925 2.576268 34 H 2.767348 1.089858 2.829200 4.236720 3.129719 35 H 2.166750 4.187723 3.544578 1.090940 2.746534 36 H 2.172269 4.240208 2.698347 1.092990 3.442785 37 H 2.164360 4.703020 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784894 3.750727 39 H 3.763580 3.871651 2.130677 3.648698 4.949812 40 H 5.148918 5.092490 3.427728 5.614000 6.467833 41 H 5.631539 5.712858 3.427753 5.394955 7.032610 42 H 5.102084 2.874217 3.940824 6.407428 5.623986 43 H 4.948574 5.465057 7.199217 5.796233 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982485 45 H 6.359824 6.873512 8.608869 6.922716 4.862772 46 H 4.569123 5.243192 6.226847 4.610555 3.714438 47 H 8.303689 8.731648 10.430334 8.664106 6.875784 48 H 7.047568 7.537428 8.590382 6.974418 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645967 6.824831 0.000000 19 C 1.385298 2.783597 8.005132 0.000000 20 C 2.759147 1.391733 8.159455 2.425487 0.000000 21 C 3.777045 4.309830 6.823118 4.539410 4.998133 22 C 6.662059 7.301172 1.373723 8.014503 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921361 7.806378 1.470258 9.272535 9.174836 25 C 4.909013 4.344964 7.247159 5.582475 5.079248 26 C 9.131669 9.162800 2.511226 10.497560 10.528372 27 C 8.125570 7.591357 2.482171 9.426569 8.962056 28 C 10.328402 10.158294 3.780536 11.686685 11.536704 29 C 9.446768 8.760188 3.762195 10.730754 10.120540 30 C 10.475688 9.983815 4.273635 11.798663 11.357605 31 C 11.821376 11.201804 5.702373 13.129896 12.565848 32 H 2.737746 3.855370 4.307987 3.968564 4.822487 33 H 4.139714 4.492841 3.625999 5.471877 5.749543 34 H 2.893114 4.123379 4.791452 4.169900 5.118118 35 H 4.555177 3.846206 4.095800 5.573928 4.995653 36 H 3.355011 3.006758 5.346976 4.136729 3.847511 37 H 4.532978 4.634491 4.297245 5.494614 5.578279 38 H 4.023926 2.903511 4.935345 5.079332 4.224094 39 H 3.352392 1.084110 6.618397 3.867643 2.148591 40 H 2.153045 3.866970 8.655403 1.083428 3.411669 41 H 3.843214 2.165834 8.928703 3.401393 1.084147 42 H 3.709097 4.802760 7.097795 4.399702 5.370554 43 H 7.580677 8.340839 2.220200 8.922199 9.592993 44 H 5.795695 4.895663 7.950359 6.365755 5.536676 45 H 9.252845 9.552689 2.745431 10.621687 10.892862 46 H 7.366163 6.634780 2.669534 8.621629 7.993182 47 H 11.257980 11.186923 4.656070 12.625298 12.564317 48 H 9.788210 8.844362 4.629661 11.017196 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076302 8.854077 0.000000 24 C 7.812869 2.538933 9.809069 0.000000 25 C 2.090476 7.665121 5.632909 7.936419 0.000000 26 C 8.854098 3.027681 11.109456 1.403571 9.051337 27 C 7.977858 3.776791 9.771471 1.403093 7.746533 28 C 9.890339 4.411200 12.214856 2.425722 9.873850 29 C 9.111254 4.959018 11.006280 2.426447 8.687959 30 C 10.011899 5.219548 12.173843 2.803580 9.712852 31 C 11.236763 6.624658 13.444649 4.232337 10.787613 32 H 4.950067 4.212255 4.841747 5.688401 6.038219 33 H 3.199771 3.826419 6.132547 4.651807 3.870960 34 H 2.647396 4.612487 5.109530 6.054361 4.137541 35 H 6.407857 4.868178 5.731314 4.899217 6.525043 36 H 6.153349 5.780611 4.319331 6.397747 6.581118 37 H 7.009291 4.632290 5.934591 5.357829 7.592442 38 H 3.677859 5.671864 5.127316 5.626444 3.140402 39 H 4.690085 7.285660 3.373301 7.430880 4.281890 40 H 5.052413 8.513973 2.162603 9.986597 6.332228 41 H 5.781135 9.439609 2.145292 9.847992 5.544026 42 H 1.081150 6.945808 5.172689 8.202853 3.150063 43 H 7.615149 1.080629 9.825358 2.948839 8.472407 44 H 3.136140 8.483332 6.223774 8.498351 1.081456 45 H 9.005936 2.731112 11.351985 2.165336 9.430427 46 H 7.377112 4.041457 8.868297 2.147004 7.039459 47 H 10.741249 5.070965 13.204116 3.408790 10.785246 48 H 9.438633 5.900825 11.160654 3.409767 8.788955 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141690 8.077183 7.520990 8.393965 33 H 5.726886 4.968727 6.830258 6.206146 7.042050 34 H 7.077975 6.518564 8.298397 7.825328 8.634160 35 H 6.239158 4.685562 7.179515 5.872986 7.027579 36 H 7.693927 6.363922 8.753245 7.604946 8.719600 37 H 6.520984 5.546277 7.618181 6.798634 7.744340 38 H 6.947240 5.287087 7.803133 6.362809 7.553232 39 H 8.816968 7.036623 9.704632 8.113037 9.396327 40 H 11.152704 10.249099 12.390735 11.580711 12.592607 41 H 11.227079 9.504577 12.162637 10.585359 11.875650 42 H 9.175446 8.528778 10.291976 9.718014 10.544280 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611897 8.158309 10.322152 8.977824 10.035247 45 H 1.084930 3.404841 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359677 3.254425 0.000000 34 H 9.995450 2.607713 1.779207 0.000000 35 H 8.269387 3.059453 4.260696 4.746756 0.000000 36 H 9.998996 2.497797 4.715412 4.528808 1.776171 37 H 9.053564 2.474963 4.853546 4.877972 1.774253 38 H 8.720686 4.034410 2.598004 3.460426 3.488482 39 H 10.545593 4.314891 4.529923 4.582022 3.542644 40 H 13.950581 4.493966 6.149611 4.651045 6.443982 41 H 13.021048 5.801965 6.602777 6.117937 5.556888 42 H 11.815269 4.914423 3.582829 2.547754 6.843744 43 H 6.635426 5.144817 4.667968 5.394802 5.924293 44 H 11.012689 6.969255 4.765678 5.189724 7.119829 45 H 4.581345 6.841913 5.913977 7.086173 6.709229 46 H 4.597525 5.574534 4.499255 6.023864 3.819668 47 H 2.675549 8.954860 7.709743 9.131203 8.201752 48 H 2.676029 8.049927 6.707711 8.356705 6.084918 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987549 4.819918 0.000000 39 H 3.163699 4.706424 2.416181 0.000000 40 H 4.939772 6.139094 6.057677 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420328 7.186807 4.508978 5.358840 4.694193 43 H 6.815405 5.592000 6.667472 8.346802 9.353476 44 H 7.264904 8.338173 3.664635 4.667077 7.150656 45 H 8.008656 6.741330 7.464020 9.318914 11.187802 46 H 5.527973 4.924974 4.392419 6.023761 9.496640 47 H 9.741293 8.536249 8.827632 10.760015 13.291278 48 H 7.847359 7.205703 6.459270 8.091254 11.925076 41 42 43 44 45 41 H 0.000000 42 H 6.243179 0.000000 43 H 10.485041 7.610268 0.000000 44 H 5.812581 4.167134 9.292808 0.000000 45 H 11.663415 9.204516 2.256692 10.073609 0.000000 46 H 8.488647 7.991757 4.794802 7.426565 4.297770 47 H 13.212232 11.095294 4.704870 11.240312 2.452714 48 H 10.531477 10.134400 6.345761 8.960412 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801827802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3633 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 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 0.000000545 -0.000003115 -0.000001920 2 9 0.000000414 -0.000002228 -0.000000413 3 9 -0.000000157 0.000001494 0.000000272 4 8 -0.000000208 0.000001428 0.000000605 5 7 0.000000500 -0.000001043 0.000002517 6 7 0.000000174 -0.000000270 -0.000001305 7 7 -0.000000327 0.000000550 0.000004012 8 7 -0.000000070 -0.000000709 0.000005100 9 7 -0.000000307 0.000002220 -0.000000608 10 6 0.000000049 0.000000216 0.000000203 11 6 0.000000141 -0.000000435 -0.000001616 12 6 0.000000156 -0.000001275 0.000001392 13 6 0.000000062 0.000000460 0.000000251 14 6 -0.000000118 0.000001074 -0.000002750 15 6 0.000000279 -0.000000961 -0.000001813 16 6 0.000000080 -0.000000730 -0.000000024 17 6 -0.000000544 0.000002008 0.000000295 18 6 0.000000346 -0.000001222 -0.000001696 19 6 -0.000000087 -0.000000405 -0.000000249 20 6 -0.000000406 0.000002346 0.000000635 21 6 0.000000132 -0.000001709 0.000004018 22 6 0.000000532 -0.000002698 -0.000002136 23 6 -0.000000234 0.000001147 0.000000223 24 6 -0.000000009 -0.000000508 -0.000001450 25 6 -0.000000066 0.000000037 0.000005273 26 6 0.000000134 -0.000001381 -0.000001713 27 6 -0.000000141 0.000001055 -0.000000782 28 6 0.000000208 -0.000000674 -0.000001432 29 6 -0.000000389 0.000001772 -0.000000698 30 6 -0.000000112 0.000000924 -0.000001014 31 6 -0.000000360 0.000001611 -0.000000715 32 1 0.000000235 -0.000001316 -0.000001940 33 1 0.000000214 -0.000001469 0.000001408 34 1 0.000000379 -0.000002413 0.000001032 35 1 -0.000000293 0.000002002 -0.000002388 36 1 -0.000000227 0.000001545 -0.000002726 37 1 -0.000000024 0.000000684 -0.000003974 38 1 -0.000000361 0.000001511 0.000001816 39 1 -0.000000520 0.000002921 0.000000806 40 1 0.000000278 -0.000001332 -0.000000357 41 1 -0.000000630 0.000003548 0.000000874 42 1 0.000000332 -0.000002938 0.000003788 43 1 0.000000711 -0.000003770 -0.000002164 44 1 -0.000000386 0.000001239 0.000006100 45 1 0.000000539 -0.000002610 -0.000002034 46 1 -0.000000249 0.000001770 -0.000000708 47 1 0.000000300 -0.000001377 -0.000001661 48 1 -0.000000511 0.000003029 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001650 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 0.000000058 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 DE= -1.00D-11 DEPred=-8.60D-12 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.48669762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35951 0.64049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.63000 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.331155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716903 2.570067 2 9 0 -3.569139 -1.124049 1.740373 3 9 0 -7.011481 -1.113591 -1.428634 4 8 0 -0.871653 0.275437 -1.264324 5 7 0 -2.122058 2.042584 0.714931 6 7 0 1.547885 -1.021103 0.236547 7 7 0 -1.813696 2.737683 -0.402154 8 7 0 -3.474230 3.765181 0.724612 9 7 0 8.648128 0.957612 -1.666370 10 6 0 -1.559276 -0.214790 -0.140724 11 6 0 -0.888226 -1.566563 0.262670 12 6 0 -1.431722 0.804087 1.016677 13 6 0 -3.037260 -0.461098 -0.474550 14 6 0 -0.806526 -2.523762 -0.929630 15 6 0 0.476513 -1.386727 0.873041 16 6 0 -3.968856 -0.899538 0.467973 17 6 0 -3.518359 -0.256797 -1.770155 18 6 0 2.650204 -0.972073 1.061015 19 6 0 -5.304777 -1.125907 0.179658 20 6 0 -4.850685 -0.470450 -2.111010 21 6 0 -3.113213 2.666945 1.370257 22 6 0 2.403004 -1.318258 2.367217 23 6 0 -5.723128 -0.901908 -1.123820 24 6 0 3.945436 -0.566072 0.496040 25 6 0 -2.654850 3.758622 -0.352599 26 6 0 5.122833 -0.581181 1.259926 27 6 0 4.015318 -0.150181 -0.842175 28 6 0 6.332334 -0.190384 0.709825 29 6 0 5.219931 0.242347 -1.403898 30 6 0 6.388325 0.225277 -0.629183 31 6 0 7.633873 0.628841 -1.201105 32 1 0 -1.530543 -2.010864 1.029084 33 1 0 -0.372749 1.027404 1.169503 34 1 0 -1.852041 0.410569 1.942023 35 1 0 -0.151251 -2.114460 -1.699850 36 1 0 -1.797565 -2.688144 -1.360263 37 1 0 -0.407135 -3.488996 -0.607536 38 1 0 -1.065084 1.231407 -1.326229 39 1 0 -2.813448 0.072272 -2.525210 40 1 0 -5.990429 -1.464571 0.947125 41 1 0 -5.210746 -0.308462 -3.120708 42 1 0 -3.527630 2.296575 2.297603 43 1 0 3.086165 -1.357618 3.203579 44 1 0 -2.668024 4.520425 -1.120083 45 1 0 5.101822 -0.905798 2.294940 46 1 0 3.106843 -0.138722 -1.433663 47 1 0 7.236256 -0.206899 1.309275 48 1 0 5.262438 0.563417 -2.439309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437954 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615405 4.273546 6.297133 0.000000 5 N 5.081771 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334419 8.720328 3.128545 4.804530 7 N 5.937199 4.752366 6.550034 2.773704 1.351344 8 N 7.162658 4.994532 6.399299 4.786186 2.189932 9 N 9.353060 12.853046 15.797776 9.552655 11.083531 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089027 6.382716 2.819890 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305548 16 C 5.230215 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258182 9.978303 4.400791 5.655300 19 C 6.536398 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965118 3.836208 6.109234 4.205344 1.342262 22 C 1.712383 6.008089 10.152975 5.143086 5.873797 23 C 7.497420 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637312 11.138141 5.197246 6.608138 25 C 7.079324 5.390448 6.623937 4.017911 2.090042 26 C 4.703976 8.722151 12.439992 6.560449 7.724611 27 C 4.975927 8.071057 11.084331 4.923601 6.700760 28 C 6.078851 9.998646 13.545579 7.484095 8.744308 29 C 6.293704 9.434046 12.306365 6.093273 7.850802 30 C 6.767361 10.324076 13.490236 7.287880 8.805445 31 C 8.192129 11.714622 14.750397 8.513099 10.042313 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279256 3.895067 7.443584 2.595741 2.072996 34 H 3.419293 2.311740 6.348560 3.355605 2.059644 35 H 4.382079 4.949546 6.938159 2.533826 5.195792 36 H 4.783435 3.898565 5.446908 3.106338 5.176052 37 H 3.817931 4.593900 7.066409 3.849429 5.940391 38 H 5.212335 4.606790 6.392897 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937719 2.570573 2.609591 5.841233 5.226694 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872049 3.465962 6.136064 4.881243 2.131899 43 H 2.446990 6.818254 11.112128 6.188162 6.699278 44 H 8.012792 6.391737 7.120601 4.611689 3.131302 45 H 4.435238 8.691418 12.674396 7.053090 7.960769 46 H 4.906617 7.457487 10.165179 4.003578 6.059370 47 H 6.777928 10.852813 14.536720 8.520225 9.643208 48 H 7.117244 9.915343 12.429116 6.252247 8.165044 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687219 12.670864 0.000000 10 C 3.232170 2.974924 4.500669 10.387166 0.000000 11 C 2.496567 4.452530 5.943762 10.051601 1.562155 12 C 3.580220 2.428534 3.609047 10.431954 1.547241 13 C 4.673630 3.425573 4.414790 11.831376 1.535104 14 C 3.026747 5.382883 7.028795 10.102139 2.553499 15 C 1.298708 4.886915 6.494040 8.872419 2.558436 16 C 5.522931 4.316389 4.697885 12.930302 2.577881 17 C 5.502530 3.707318 4.733087 12.227385 2.548493 18 C 1.377410 5.985779 7.750060 6.865668 4.442677 19 C 6.853699 5.239606 5.250773 14.227874 3.868017 20 C 6.837831 4.736624 5.279767 13.581421 3.844575 21 C 6.050854 2.198907 1.324127 12.266705 3.605853 22 C 2.315013 6.473069 7.942379 7.775022 4.817372 23 C 7.398137 5.389906 5.500542 14.501212 4.333159 24 C 2.454108 6.699937 8.594385 5.395640 5.552542 25 C 6.391858 1.323749 1.353444 11.718743 4.127126 26 C 3.744475 7.867198 9.648156 4.833093 6.837152 27 C 2.830260 6.520029 8.595243 4.834194 5.618924 28 C 4.879041 8.727421 10.574280 3.510996 7.937351 29 C 4.215601 7.530080 9.619218 3.511841 6.911023 30 C 5.072752 8.581193 10.565683 2.592061 7.974748 31 C 6.467488 9.712985 11.701921 1.163303 9.292476 32 H 3.329333 4.967626 6.101911 10.939956 2.143632 33 H 2.958990 2.733403 4.160834 9.456387 2.160460 34 H 4.064214 3.303346 3.920077 11.116353 2.194224 35 H 2.798593 5.290655 7.175680 9.320290 2.832341 36 H 4.064586 5.509795 6.985937 11.067870 2.767949 37 H 3.259612 6.386871 7.987789 10.143532 3.502252 38 H 3.787305 1.919167 4.053386 9.723021 1.934201 39 H 5.276741 3.551237 4.963421 11.527756 2.709451 40 H 7.584706 6.076561 5.807846 15.066010 4.730802 41 H 7.580112 5.311260 5.864856 13.992370 4.714054 42 H 6.404357 3.228132 2.152663 12.874586 4.015819 43 H 3.358992 7.333583 8.684879 7.746749 5.836997 44 H 7.093861 2.103204 2.150176 11.876336 4.960919 45 H 4.108619 8.268837 9.891039 5.633875 7.126022 46 H 2.449193 5.792186 7.950417 5.653489 4.842535 47 H 5.845617 9.669600 11.438258 3.493412 8.914255 48 H 4.844462 7.677832 9.828075 3.495099 7.240503 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819913 4.490294 17 C 3.572879 3.639500 1.397064 3.633133 4.921608 18 C 3.675766 4.451834 5.913231 4.280115 2.220857 19 C 4.439256 4.407497 2.451854 4.839296 5.828561 20 C 4.747305 4.805848 2.442662 4.686894 6.174395 21 C 4.909166 2.534299 3.632318 6.128110 5.437427 22 C 3.914456 4.586221 6.197324 4.756418 2.438978 23 C 5.073499 5.090020 2.798169 5.180839 6.531313 24 C 4.941633 5.573350 7.050611 5.333500 3.584555 25 C 5.644211 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703755 8.343258 6.612494 4.731477 27 C 5.222218 5.834055 7.068994 5.375101 4.122396 28 C 7.364123 7.833498 9.448033 7.687378 5.979006 29 C 6.584769 7.100649 8.339048 6.647892 5.508026 30 C 7.546806 8.012303 9.451808 7.708006 6.309100 31 C 8.921244 9.334574 10.751229 9.014040 7.719611 32 H 1.094241 2.816712 2.633037 2.150308 2.107645 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129722 35 H 2.166750 4.187725 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648699 4.949811 40 H 5.148918 5.092490 3.427728 5.613996 6.467835 41 H 5.631540 5.712857 3.427753 5.394954 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623989 43 H 4.948574 5.465053 7.199216 5.796235 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982485 45 H 6.359828 6.873490 8.608861 6.922733 4.862774 46 H 4.569119 5.243246 6.226863 4.610522 3.714436 47 H 8.303690 8.731640 10.430329 8.664114 6.875784 48 H 7.047565 7.537475 8.590396 6.974391 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777041 4.309825 6.823127 4.539405 4.998127 22 C 6.662061 7.301170 1.373723 8.014505 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806378 1.470258 9.272538 9.174835 25 C 4.909013 4.344962 7.247163 5.582475 5.079247 26 C 9.131668 9.162795 2.511226 10.497560 10.528368 27 C 8.125581 7.591363 2.482171 9.426577 8.962060 28 C 10.328403 10.158290 3.780536 11.686686 11.536700 29 C 9.446778 8.760194 3.762195 10.730762 10.120543 30 C 10.475694 9.983816 4.273635 11.798667 11.357604 31 C 11.821382 11.201805 5.702373 13.129901 12.565848 32 H 2.737748 3.855373 4.307987 3.968566 4.822490 33 H 4.139714 4.492841 3.626006 5.471877 5.749543 34 H 2.893114 4.123379 4.791460 4.169900 5.118118 35 H 4.555173 3.846202 4.095799 5.573923 4.995648 36 H 3.355006 3.006758 5.346975 4.136723 3.847509 37 H 4.532976 4.634491 4.297242 5.494612 5.578278 38 H 4.023926 2.903511 4.935344 5.079332 4.224093 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709091 4.802753 7.097805 4.399695 5.370546 43 H 7.580679 8.340837 2.220200 8.922202 9.592992 44 H 5.795695 4.895662 7.950362 6.365756 5.536675 45 H 9.252841 9.552681 2.745432 10.621684 10.892856 46 H 7.366178 6.634792 2.669534 8.621641 7.993190 47 H 11.257978 11.186917 4.656071 12.625296 12.564312 48 H 9.788224 8.844372 4.629661 11.017206 10.171131 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076296 8.854078 0.000000 24 C 7.812886 2.538933 9.809070 0.000000 25 C 2.090476 7.665115 5.632908 7.936431 0.000000 26 C 8.854093 3.027680 11.109454 1.403571 9.051325 27 C 7.977907 3.776792 9.771476 1.403093 7.746583 28 C 9.890342 4.411200 12.214855 2.425722 9.873847 29 C 9.111306 4.959019 11.006284 2.426447 8.688014 30 C 10.011929 5.219549 12.173844 2.803580 9.712879 31 C 11.236798 6.624659 13.444650 4.232337 10.787645 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826414 6.132546 4.651821 3.870960 34 H 2.647395 4.612488 5.109530 6.054374 4.137541 35 H 6.407855 4.868181 5.731309 4.899213 6.525043 36 H 6.153345 5.780612 4.319327 6.397744 6.581118 37 H 7.009289 4.632293 5.934589 5.357821 7.592442 38 H 3.677858 5.671857 5.127316 5.626448 3.140402 39 H 4.690080 7.285656 3.373301 7.430878 4.281888 40 H 5.052409 8.513976 2.162603 9.986601 6.332228 41 H 5.781129 9.439607 2.145292 9.847990 5.544024 42 H 1.081150 6.945810 5.172681 8.202871 3.150063 43 H 7.615147 1.080629 9.825359 2.948840 8.472400 44 H 3.136140 8.483324 6.223774 8.498362 1.081456 45 H 9.005906 2.731111 11.351981 2.165336 9.430389 46 H 7.377183 4.041458 8.868305 2.147003 7.039538 47 H 10.741238 5.070965 13.204113 3.408790 10.785228 48 H 9.438705 5.900826 11.160661 3.409767 8.789035 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141687 8.077184 7.520988 8.393964 33 H 5.726879 4.968771 6.830260 6.206189 7.042073 34 H 7.077973 6.518597 8.298401 7.825361 8.634180 35 H 6.239165 4.685541 7.179518 5.872966 7.027571 36 H 7.693933 6.363905 8.753247 7.604929 8.719593 37 H 6.520993 5.546245 7.618184 6.798602 7.744325 38 H 6.947229 5.287114 7.803128 6.362837 7.553243 39 H 8.816962 7.036628 9.704626 8.113042 9.396326 40 H 11.152705 10.249106 12.390737 11.580719 12.592612 41 H 11.227073 9.504578 12.162632 10.585360 11.875647 42 H 9.175444 8.528826 10.291982 9.718065 10.544312 43 H 2.920387 4.323118 4.256626 5.323691 5.300932 44 H 9.611882 8.158360 10.322147 8.977880 10.035274 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359702 3.254423 0.000000 34 H 9.995472 2.607711 1.779207 0.000000 35 H 8.269377 3.059453 4.260699 4.746757 0.000000 36 H 9.998987 2.497797 4.715413 4.528807 1.776171 37 H 9.053547 2.474963 4.853547 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460426 3.488483 39 H 10.545593 4.314893 4.529922 4.582021 3.542642 40 H 13.950586 4.493967 6.149611 4.651046 6.443976 41 H 13.021046 5.801968 6.602777 6.117936 5.556883 42 H 11.815305 4.914420 3.582831 2.547754 6.843741 43 H 6.635428 5.144817 4.667963 5.394802 5.924296 44 H 11.012723 6.969254 4.765678 5.189724 7.119830 45 H 4.581345 6.841917 5.913950 7.086155 6.709247 46 H 4.597525 5.574530 4.499321 6.023912 3.819630 47 H 2.675550 8.954862 7.709733 9.131198 8.201761 48 H 2.676029 8.049923 6.707767 8.356749 6.084888 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163703 4.706426 2.416180 0.000000 40 H 4.939765 6.139091 6.057677 4.950980 0.000000 41 H 4.517948 6.285420 4.772615 2.499322 4.300204 42 H 6.420322 7.186803 4.508976 5.358834 4.694186 43 H 6.815407 5.592004 6.667464 8.346798 9.353479 44 H 7.264906 8.338174 3.664635 4.667076 7.150657 45 H 8.008671 6.741357 7.463997 9.318904 11.187800 46 H 5.527944 4.924923 4.392468 6.023773 9.496651 47 H 9.741300 8.536261 8.827619 10.760007 13.291278 48 H 7.847333 7.205658 6.459311 8.091263 11.925087 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610269 0.000000 44 H 5.812580 4.167134 9.292799 0.000000 45 H 11.663409 9.204491 2.256688 10.073569 0.000000 46 H 8.488652 7.991824 4.794804 7.426646 4.297771 47 H 13.212225 11.095288 4.704869 11.240290 2.452713 48 H 10.531479 10.134469 6.345764 8.960497 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798691848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1675 1516. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000587 -0.000003080 -0.000002070 2 9 0.000000389 -0.000002204 -0.000000521 3 9 -0.000000285 0.000001473 0.000000245 4 8 -0.000000258 0.000001472 0.000000615 5 7 0.000000137 -0.000000930 0.000002929 6 7 0.000000072 -0.000000279 -0.000001399 7 7 -0.000000194 0.000000395 0.000003817 8 7 0.000000052 -0.000000941 0.000005283 9 7 -0.000000356 0.000002224 -0.000000582 10 6 -0.000000027 0.000000109 0.000000174 11 6 0.000000117 -0.000000386 -0.000001563 12 6 0.000000177 -0.000001250 0.000001362 13 6 -0.000000100 0.000000445 0.000000217 14 6 -0.000000129 0.000001061 -0.000002735 15 6 0.000000247 -0.000001028 -0.000001709 16 6 0.000000163 -0.000000704 -0.000000079 17 6 -0.000000383 0.000001989 0.000000518 18 6 0.000000259 -0.000001220 -0.000001613 19 6 0.000000059 -0.000000394 -0.000000134 20 6 -0.000000421 0.000002359 0.000000564 21 6 0.000000229 -0.000001801 0.000003961 22 6 0.000000544 -0.000002767 -0.000002004 23 6 -0.000000186 0.000001157 0.000000243 24 6 0.000000106 -0.000000509 -0.000001397 25 6 -0.000000185 0.000000301 0.000005171 26 6 0.000000298 -0.000001380 -0.000001691 27 6 -0.000000154 0.000001108 -0.000000913 28 6 0.000000158 -0.000000693 -0.000001488 29 6 -0.000000283 0.000001813 -0.000000688 30 6 -0.000000122 0.000000911 -0.000000967 31 6 -0.000000350 0.000001604 -0.000000722 32 1 0.000000274 -0.000001302 -0.000001972 33 1 0.000000221 -0.000001439 0.000001413 34 1 0.000000394 -0.000002406 0.000000998 35 1 -0.000000291 0.000002004 -0.000002393 36 1 -0.000000212 0.000001547 -0.000002726 37 1 -0.000000025 0.000000688 -0.000003976 38 1 -0.000000317 0.000001519 0.000001802 39 1 -0.000000530 0.000002909 0.000000789 40 1 0.000000248 -0.000001331 -0.000000371 41 1 -0.000000646 0.000003549 0.000000843 42 1 0.000000407 -0.000002874 0.000003617 43 1 0.000000719 -0.000003765 -0.000002165 44 1 -0.000000368 0.000001230 0.000006080 45 1 0.000000515 -0.000002630 -0.000002051 46 1 -0.000000296 0.000001786 -0.000000715 47 1 0.000000276 -0.000001390 -0.000001675 48 1 -0.000000531 0.000003047 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001649 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 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= 2.41D-11 DEPred=-1.33D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.54300076D-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: 0.51162 0.48838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 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0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.000957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716879 2.570076 2 9 0 -3.569143 -1.124054 1.740370 3 9 0 -7.011474 -1.113603 -1.428650 4 8 0 -0.871651 0.275445 -1.264315 5 7 0 -2.122069 2.042586 0.714935 6 7 0 1.547887 -1.021100 0.236549 7 7 0 -1.813703 2.737688 -0.402146 8 7 0 -3.474248 3.765177 0.724610 9 7 0 8.648133 0.957587 -1.666383 10 6 0 -1.559277 -0.214785 -0.140718 11 6 0 -0.888224 -1.566557 0.262677 12 6 0 -1.431730 0.804091 1.016683 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806522 -2.523757 -0.929622 15 6 0 0.476515 -1.386716 0.873047 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518353 -0.256796 -1.770156 18 6 0 2.650207 -0.972065 1.061017 19 6 0 -5.304776 -1.125915 0.179649 20 6 0 -4.850677 -0.470453 -2.111017 21 6 0 -3.113231 2.666942 1.370256 22 6 0 2.403006 -1.318238 2.367222 23 6 0 -5.723122 -0.901916 -1.123830 24 6 0 3.945440 -0.566071 0.496039 25 6 0 -2.654861 3.758623 -0.352596 26 6 0 5.122841 -0.581199 1.259917 27 6 0 4.015317 -0.150168 -0.842173 28 6 0 6.332342 -0.190408 0.709814 29 6 0 5.219931 0.242354 -1.403899 30 6 0 6.388329 0.225265 -0.629190 31 6 0 7.633878 0.628822 -1.201115 32 1 0 -1.530539 -2.010858 1.029091 33 1 0 -0.372759 1.027411 1.169515 34 1 0 -1.852053 0.410572 1.942028 35 1 0 -0.151250 -2.114454 -1.699843 36 1 0 -1.797562 -2.688143 -1.360254 37 1 0 -0.407128 -3.488989 -0.607528 38 1 0 -1.065085 1.231414 -1.326220 39 1 0 -2.813441 0.072276 -2.525209 40 1 0 -5.990429 -1.464583 0.947112 41 1 0 -5.210735 -0.308465 -3.120716 42 1 0 -3.527653 2.296569 2.297599 43 1 0 3.086167 -1.357590 3.203584 44 1 0 -2.668034 4.520427 -1.120078 45 1 0 5.101832 -0.905829 2.294928 46 1 0 3.106839 -0.138695 -1.433656 47 1 0 7.236267 -0.206939 1.309258 48 1 0 5.262436 0.563433 -2.439306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081763 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334424 8.720327 3.128544 4.804540 7 N 5.937189 4.752368 6.550037 2.773704 1.351343 8 N 7.162651 4.994533 6.399296 4.786185 2.189932 9 N 9.353060 12.853056 15.797773 9.552658 11.083554 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978304 4.400787 5.655308 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965113 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008096 10.152977 5.143079 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637320 11.138140 5.197245 6.608152 25 C 7.079315 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722162 12.439993 6.560451 7.724634 27 C 4.975927 8.071061 11.084326 4.923597 6.700767 28 C 6.078851 9.998658 13.545580 7.484098 8.744333 29 C 6.293704 9.434052 12.306360 6.093271 7.850813 30 C 6.767360 10.324085 13.490234 7.287881 8.805465 31 C 8.192129 11.714632 14.750395 8.513101 10.042334 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595742 2.072995 34 H 3.419290 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949541 6.938150 2.533827 5.195793 36 H 4.783438 3.898557 5.446901 3.106343 5.176051 37 H 3.817937 4.593896 7.066405 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872047 3.465961 6.136058 4.881241 2.131899 43 H 2.446990 6.818261 11.112132 6.188154 6.699276 44 H 8.012782 6.391739 7.120603 4.611688 3.131301 45 H 4.435237 8.691431 12.674399 7.053093 7.960797 46 H 4.906617 7.457488 10.165173 4.003570 6.059366 47 H 6.777928 10.852827 14.536722 8.520229 9.643238 48 H 7.117244 9.915347 12.429109 6.252245 8.165051 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687238 12.670894 0.000000 10 C 3.232173 2.974924 4.500668 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431973 1.547241 13 C 4.673631 3.425575 4.414787 11.831379 1.535104 14 C 3.026743 5.382884 7.028794 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930307 2.577881 17 C 5.502529 3.707320 4.733083 12.227383 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853701 5.239609 5.250771 14.227877 3.868017 20 C 6.837829 4.736626 5.279763 13.581417 3.844575 21 C 6.050865 2.198907 1.324127 12.266734 3.605852 22 C 2.315013 6.473065 7.942380 7.775022 4.817370 23 C 7.398136 5.389908 5.500539 14.501210 4.333159 24 C 2.454107 6.699946 8.594401 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718768 4.127126 26 C 3.744474 7.867217 9.648186 4.833093 6.837158 27 C 2.830261 6.520031 8.595251 4.834194 5.618925 28 C 4.879040 8.727442 10.574313 3.510996 7.937358 29 C 4.215601 7.530087 9.619231 3.511841 6.911025 30 C 5.072751 8.581209 10.565708 2.592061 7.974753 31 C 6.467488 9.713004 11.701949 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959004 2.733402 4.160835 9.456410 2.160460 34 H 4.064226 3.303346 3.920077 11.116373 2.194224 35 H 2.798590 5.290657 7.175678 9.320284 2.832340 36 H 4.064584 5.509798 6.985934 11.067864 2.767950 37 H 3.259605 6.386872 7.987787 10.143519 3.502252 38 H 3.787306 1.919167 4.053385 9.723029 1.934201 39 H 5.276738 3.551238 4.963417 11.527751 2.709451 40 H 7.584708 6.076564 5.807845 15.066014 4.730802 41 H 7.580109 5.311262 5.864851 13.992362 4.714054 42 H 6.404370 3.228132 2.152663 12.874618 4.015818 43 H 3.358992 7.333575 8.684878 7.746747 5.836995 44 H 7.093867 2.103204 2.150176 11.876359 4.960919 45 H 4.108617 8.268860 9.891075 5.633875 7.126029 46 H 2.449195 5.792178 7.950412 5.653489 4.842532 47 H 5.845616 9.669627 11.438298 3.493412 8.914263 48 H 4.844463 7.677834 9.828082 3.495099 7.240504 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439256 4.407497 2.451854 4.839290 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909166 2.534299 3.632316 6.128107 5.437430 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941632 5.573363 7.050613 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703774 8.343262 6.612484 4.731476 27 C 5.222219 5.834062 7.068992 5.375100 4.122396 28 C 7.364122 7.833519 9.448037 7.687369 5.979006 29 C 6.584770 7.100660 8.339048 6.647890 5.508026 30 C 7.546805 8.012320 9.451810 7.707999 6.309100 31 C 8.921244 9.334591 10.751231 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288486 6.982484 45 H 6.359825 6.873513 8.608867 6.922721 4.862773 46 H 4.569121 5.243246 6.226859 4.610527 3.714437 47 H 8.303689 8.731664 10.430335 8.664103 6.875784 48 H 7.047566 7.537483 8.590394 6.974391 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823138 4.539403 4.998123 22 C 6.662065 7.301168 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806376 1.470258 9.272541 9.174832 25 C 4.909013 4.344961 7.247169 5.582476 5.079246 26 C 9.131675 9.162795 2.511226 10.497565 10.528367 27 C 8.125581 7.591358 2.482171 9.426576 8.962054 28 C 10.328410 10.158290 3.780536 11.686691 11.536699 29 C 9.446780 8.760189 3.762194 10.730761 10.120537 30 C 10.475698 9.983814 4.273635 11.798670 11.357601 31 C 11.821387 11.201803 5.702373 13.129903 12.565844 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169900 5.118118 35 H 4.555167 3.846196 4.095797 5.573915 4.995640 36 H 3.354999 3.006758 5.346973 4.136715 3.847507 37 H 4.532973 4.634490 4.297237 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148590 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802748 7.097820 4.399690 5.370540 43 H 7.580683 8.340835 2.220200 8.922207 9.592992 44 H 5.795697 4.895662 7.950366 6.365758 5.536676 45 H 9.252849 9.552683 2.745431 10.621692 10.892858 46 H 7.366176 6.634784 2.669534 8.621637 7.993181 47 H 11.257987 11.186918 4.656070 12.625303 12.564312 48 H 9.788223 8.844365 4.629661 11.017204 10.171123 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812904 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632908 7.936443 0.000000 26 C 8.854122 3.027681 11.109457 1.403571 9.051348 27 C 7.977917 3.776791 9.771472 1.403093 7.746587 28 C 9.890374 4.411200 12.214856 2.425722 9.873874 29 C 9.111321 4.959019 11.006281 2.426447 8.688023 30 C 10.011954 5.219548 12.173843 2.803580 9.712899 31 C 11.236825 6.624658 13.444649 4.232337 10.787668 32 H 4.950063 4.212256 4.841753 5.688400 6.038217 33 H 3.199773 3.826413 6.132547 4.651837 3.870960 34 H 2.647395 4.612493 5.109530 6.054389 4.137541 35 H 6.407854 4.868182 5.731300 4.899209 6.525042 36 H 6.153341 5.780613 4.319320 6.397740 6.581119 37 H 7.009287 4.632294 5.934586 5.357812 7.592442 38 H 3.677857 5.671851 5.127317 5.626449 3.140401 39 H 4.690076 7.285652 3.373301 7.430874 4.281886 40 H 5.052407 8.513982 2.162603 9.986605 6.332230 41 H 5.781125 9.439606 2.145292 9.847985 5.544023 42 H 1.081150 6.945818 5.172675 8.202892 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472394 44 H 3.136139 8.483320 6.223776 8.498372 1.081456 45 H 9.005941 2.731112 11.351985 2.165336 9.430418 46 H 7.377181 4.041457 8.868299 2.147004 7.039530 47 H 10.741277 5.070965 13.204116 3.408790 10.785261 48 H 9.438714 5.900825 11.160655 3.409767 8.789038 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141687 8.077183 7.520988 8.393963 33 H 5.726902 4.968782 6.830284 6.206203 7.042094 34 H 7.077995 6.518607 8.298424 7.825374 8.634199 35 H 6.239157 4.685541 7.179509 5.872964 7.027565 36 H 7.693925 6.363905 8.753239 7.604927 8.719587 37 H 6.520977 5.546243 7.618168 6.798597 7.744313 38 H 6.947236 5.287112 7.803136 6.362837 7.553248 39 H 8.816959 7.036621 9.704624 8.113035 9.396322 40 H 11.152712 10.249107 12.390744 11.580720 12.592616 41 H 11.227071 9.504570 12.162628 10.585351 11.875641 42 H 9.175476 8.528838 10.292017 9.718082 10.544339 43 H 2.920387 4.323117 4.256625 5.323690 5.300930 44 H 9.611904 8.158362 10.322172 8.977887 10.035293 45 H 1.084930 3.404840 2.130391 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359724 3.254421 0.000000 34 H 9.995492 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260704 4.746758 0.000000 36 H 9.998981 2.497796 4.715414 4.528804 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314896 4.529922 4.582021 3.542637 40 H 13.950590 4.493969 6.149611 4.651046 6.443968 41 H 13.021039 5.801972 6.602777 6.117936 5.556876 42 H 11.815335 4.914417 3.582833 2.547754 6.843739 43 H 6.635426 5.144818 4.667958 5.394806 5.924298 44 H 11.012744 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841914 5.913976 7.086181 6.709235 46 H 4.597525 5.574532 4.499323 6.023915 3.819636 47 H 2.675550 8.954860 7.709761 9.131225 8.201750 48 H 2.676029 8.049924 6.707778 8.356758 6.084889 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358829 4.694182 43 H 6.815409 5.592007 6.667455 8.346793 9.353487 44 H 7.264908 8.338174 3.664635 4.667074 7.150659 45 H 8.008660 6.741336 7.464006 9.318903 11.187810 46 H 5.527949 4.924929 4.392458 6.023763 9.496649 47 H 9.741290 8.536241 8.827629 10.760006 13.291287 48 H 7.847335 7.205657 6.459309 8.091255 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812580 4.167134 9.292791 0.000000 45 H 11.663408 9.204530 2.256690 10.073596 0.000000 46 H 8.488642 7.991825 4.794803 7.426635 4.297770 47 H 13.212223 11.095329 4.704870 11.240322 2.452713 48 H 10.531469 10.134480 6.345762 8.960497 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796411203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2497 1004. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000585 -0.000003066 -0.000002120 2 9 0.000000409 -0.000002204 -0.000000494 3 9 -0.000000251 0.000001479 0.000000268 4 8 -0.000000297 0.000001448 0.000000616 5 7 0.000000142 -0.000000929 0.000002990 6 7 0.000000118 -0.000000230 -0.000001445 7 7 -0.000000207 0.000000390 0.000003717 8 7 0.000000074 -0.000001004 0.000005327 9 7 -0.000000320 0.000002237 -0.000000601 10 6 -0.000000005 0.000000065 0.000000173 11 6 0.000000060 -0.000000329 -0.000001572 12 6 0.000000179 -0.000001281 0.000001397 13 6 -0.000000073 0.000000473 0.000000160 14 6 -0.000000108 0.000001048 -0.000002740 15 6 0.000000226 -0.000001114 -0.000001628 16 6 0.000000081 -0.000000718 -0.000000098 17 6 -0.000000363 0.000001982 0.000000550 18 6 0.000000178 -0.000001220 -0.000001639 19 6 0.000000115 -0.000000388 -0.000000100 20 6 -0.000000443 0.000002352 0.000000586 21 6 0.000000153 -0.000001769 0.000004021 22 6 0.000000569 -0.000002809 -0.000001956 23 6 -0.000000229 0.000001162 0.000000198 24 6 0.000000130 -0.000000499 -0.000001398 25 6 -0.000000165 0.000000339 0.000005157 26 6 0.000000329 -0.000001378 -0.000001655 27 6 -0.000000147 0.000001111 -0.000000966 28 6 0.000000184 -0.000000660 -0.000001528 29 6 -0.000000218 0.000001799 -0.000000672 30 6 -0.000000060 0.000000943 -0.000001021 31 6 -0.000000506 0.000001550 -0.000000638 32 1 0.000000277 -0.000001285 -0.000001979 33 1 0.000000220 -0.000001426 0.000001413 34 1 0.000000404 -0.000002404 0.000000982 35 1 -0.000000293 0.000002006 -0.000002390 36 1 -0.000000206 0.000001551 -0.000002722 37 1 -0.000000028 0.000000695 -0.000003969 38 1 -0.000000307 0.000001538 0.000001809 39 1 -0.000000524 0.000002904 0.000000787 40 1 0.000000235 -0.000001329 -0.000000384 41 1 -0.000000646 0.000003553 0.000000831 42 1 0.000000441 -0.000002867 0.000003571 43 1 0.000000714 -0.000003763 -0.000002159 44 1 -0.000000361 0.000001234 0.000006061 45 1 0.000000514 -0.000002612 -0.000002046 46 1 -0.000000299 0.000001767 -0.000000713 47 1 0.000000258 -0.000001373 -0.000001665 48 1 -0.000000540 0.000003029 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001649 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 0.000000021 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= -1.82D-12 DEPred=-3.00D-12 R= 6.06D-01 Trust test= 6.06D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.16034525D-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: 0.56633 0.43367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 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1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 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2.07346 -0.00000 -0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 -0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 -0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 -0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 0.00000 3.13489 D5 -2.80169 0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 -0.00000 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-0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.972761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716901 2.570069 2 9 0 -3.569139 -1.124048 1.740374 3 9 0 -7.011480 -1.113593 -1.428635 4 8 0 -0.871653 0.275436 -1.264323 5 7 0 -2.122059 2.042584 0.714928 6 7 0 1.547885 -1.021103 0.236548 7 7 0 -1.813696 2.737682 -0.402157 8 7 0 -3.474230 3.765182 0.724607 9 7 0 8.648126 0.957614 -1.666370 10 6 0 -1.559276 -0.214790 -0.140723 11 6 0 -0.888226 -1.566563 0.262672 12 6 0 -1.431722 0.804088 1.016676 13 6 0 -3.037260 -0.461099 -0.474549 14 6 0 -0.806526 -2.523763 -0.929626 15 6 0 0.476513 -1.386726 0.873043 16 6 0 -3.968856 -0.899538 0.467974 17 6 0 -3.518358 -0.256799 -1.770155 18 6 0 2.650204 -0.972072 1.061015 19 6 0 -5.304777 -1.125907 0.179658 20 6 0 -4.850684 -0.470452 -2.111011 21 6 0 -3.113214 2.666947 1.370254 22 6 0 2.403004 -1.318256 2.367218 23 6 0 -5.723127 -0.901910 -1.123820 24 6 0 3.945436 -0.566072 0.496041 25 6 0 -2.654849 3.758621 -0.352604 26 6 0 5.122836 -0.581194 1.259922 27 6 0 4.015315 -0.150168 -0.842171 28 6 0 6.332336 -0.190396 0.709820 29 6 0 5.219928 0.242361 -1.403894 30 6 0 6.388324 0.225278 -0.629183 31 6 0 7.633872 0.628842 -1.201105 32 1 0 -1.530543 -2.010862 1.029087 33 1 0 -0.372750 1.027405 1.169503 34 1 0 -1.852042 0.410571 1.942023 35 1 0 -0.151252 -2.114463 -1.699847 36 1 0 -1.797566 -2.688146 -1.360259 37 1 0 -0.407136 -3.488997 -0.607531 38 1 0 -1.065084 1.231405 -1.326230 39 1 0 -2.813447 0.072269 -2.525210 40 1 0 -5.990429 -1.464570 0.947125 41 1 0 -5.210744 -0.308466 -3.120709 42 1 0 -3.527631 2.296578 2.297600 43 1 0 3.086165 -1.357614 3.203580 44 1 0 -2.668023 4.520423 -1.120088 45 1 0 5.101827 -0.905823 2.294932 46 1 0 3.106838 -0.138699 -1.433656 47 1 0 7.236260 -0.206922 1.309267 48 1 0 5.262433 0.563441 -2.439301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081771 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334419 8.720328 3.128544 4.804531 7 N 5.937199 4.752366 6.550034 2.773704 1.351343 8 N 7.162659 4.994533 6.399300 4.786186 2.189932 9 N 9.353059 12.853046 15.797775 9.552654 11.083530 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089027 6.382715 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024676 4.305548 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258183 9.978303 4.400790 5.655301 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965119 3.836209 6.109235 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143085 5.873798 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637313 11.138141 5.197246 6.608139 25 C 7.079325 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722153 12.439993 6.560451 7.724618 27 C 4.975927 8.071055 11.084329 4.923597 6.700752 28 C 6.078851 9.998648 13.545580 7.484097 8.744314 29 C 6.293704 9.434045 12.306363 6.093269 7.850795 30 C 6.767360 10.324076 13.490236 7.287879 8.805445 31 C 8.192129 11.714622 14.750396 8.513098 10.042312 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279256 3.895067 7.443584 2.595741 2.072996 34 H 3.419294 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949545 6.938158 2.533826 5.195792 36 H 4.783435 3.898564 5.446907 3.106339 5.176052 37 H 3.817930 4.593899 7.066408 3.849429 5.940391 38 H 5.212335 4.606790 6.392897 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465963 6.136065 4.881243 2.131899 43 H 2.446990 6.818255 11.112129 6.188161 6.699279 44 H 8.012792 6.391737 7.120601 4.611688 3.131302 45 H 4.435237 8.691422 12.674397 7.053094 7.960782 46 H 4.906617 7.457483 10.165176 4.003570 6.059354 47 H 6.777928 10.852816 14.536721 8.520228 9.643218 48 H 7.117244 9.915340 12.429113 6.252242 8.165032 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687217 12.670861 0.000000 10 C 3.232170 2.974923 4.500669 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580221 2.428534 3.609047 10.431954 1.547241 13 C 4.673630 3.425573 4.414790 11.831375 1.535104 14 C 3.026747 5.382882 7.028795 10.102140 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522931 4.316389 4.697885 12.930301 2.577881 17 C 5.502530 3.707318 4.733087 12.227384 2.548493 18 C 1.377410 5.985779 7.750061 6.865667 4.442677 19 C 6.853699 5.239606 5.250773 14.227874 3.868017 20 C 6.837830 4.736624 5.279768 13.581419 3.844575 21 C 6.050855 2.198907 1.324127 12.266704 3.605854 22 C 2.315013 6.473070 7.942379 7.775022 4.817372 23 C 7.398136 5.389905 5.500542 14.501211 4.333159 24 C 2.454108 6.699937 8.594385 5.395640 5.552542 25 C 6.391857 1.323749 1.353444 11.718741 4.127126 26 C 3.744475 7.867205 9.648165 4.833092 6.837154 27 C 2.830261 6.520020 8.595233 4.834193 5.618921 28 C 4.879041 8.727427 10.574288 3.510996 7.937353 29 C 4.215601 7.530071 9.619208 3.511841 6.911020 30 C 5.072751 8.581191 10.565682 2.592061 7.974748 31 C 6.467488 9.712984 11.701919 1.163303 9.292475 32 H 3.329333 4.967626 6.101911 10.939956 2.143632 33 H 2.958991 2.733403 4.160834 9.456387 2.160460 34 H 4.064215 3.303346 3.920077 11.116353 2.194224 35 H 2.798593 5.290655 7.175680 9.320291 2.832341 36 H 4.064586 5.509794 6.985937 11.067870 2.767949 37 H 3.259612 6.386871 7.987789 10.143532 3.502252 38 H 3.787304 1.919166 4.053386 9.723020 1.934201 39 H 5.276740 3.551237 4.963421 11.527754 2.709451 40 H 7.584706 6.076561 5.807847 15.066010 4.730802 41 H 7.580111 5.311260 5.864856 13.992368 4.714054 42 H 6.404358 3.228132 2.152663 12.874585 4.015820 43 H 3.358992 7.333582 8.684880 7.746748 5.836997 44 H 7.093861 2.103204 2.150176 11.876333 4.960919 45 H 4.108618 8.268850 9.891055 5.633875 7.126026 46 H 2.449195 5.792168 7.950399 5.653489 4.842529 47 H 5.845616 9.669610 11.438270 3.493412 8.914258 48 H 4.844463 7.677818 9.828059 3.495099 7.240499 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451835 5.913231 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839295 5.828561 20 C 4.747305 4.805848 2.442662 4.686893 6.174395 21 C 4.909166 2.534299 3.632319 6.128110 5.437428 22 C 3.914456 4.586222 6.197325 4.756418 2.438978 23 C 5.073499 5.090020 2.798169 5.180838 6.531313 24 C 4.941633 5.573350 7.050611 5.333500 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703761 8.343259 6.612490 4.731477 27 C 5.222219 5.834049 7.068991 5.375105 4.122396 28 C 7.364122 7.833503 9.448034 7.687375 5.979006 29 C 6.584770 7.100644 8.339046 6.647896 5.508026 30 C 7.546806 8.012303 9.451807 7.708006 6.309100 31 C 8.921244 9.334573 10.751228 9.014041 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129723 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648699 4.949811 40 H 5.148918 5.092490 3.427728 5.613995 6.467835 41 H 5.631540 5.712857 3.427753 5.394954 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623989 43 H 4.948574 5.465054 7.199216 5.796235 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982485 45 H 6.359827 6.873500 8.608864 6.922727 4.862774 46 H 4.569121 5.243234 6.226859 4.610531 3.714437 47 H 8.303689 8.731647 10.430332 8.664110 6.875784 48 H 7.047566 7.537467 8.590392 6.974397 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777042 4.309826 6.823128 4.539406 4.998127 22 C 6.662061 7.301170 1.373723 8.014506 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806377 1.470258 9.272538 9.174834 25 C 4.909013 4.344962 7.247163 5.582475 5.079247 26 C 9.131670 9.162796 2.511226 10.497561 10.528368 27 C 8.125579 7.591361 2.482171 9.426575 8.962057 28 C 10.328405 10.158291 3.780536 11.686687 11.536700 29 C 9.446776 8.760191 3.762194 10.730760 10.120540 30 C 10.475693 9.983815 4.273635 11.798666 11.357603 31 C 11.821382 11.201804 5.702373 13.129900 12.565846 32 H 2.737748 3.855373 4.307987 3.968566 4.822490 33 H 4.139714 4.492841 3.626007 5.471877 5.749543 34 H 2.893114 4.123379 4.791461 4.169900 5.118118 35 H 4.555172 3.846201 4.095799 5.573922 4.995647 36 H 3.355005 3.006758 5.346975 4.136722 3.847509 37 H 4.532975 4.634491 4.297241 5.494611 5.578278 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709092 4.802754 7.097807 4.399696 5.370547 43 H 7.580680 8.340837 2.220200 8.922203 9.592992 44 H 5.795695 4.895662 7.950362 6.365756 5.536675 45 H 9.252844 9.552683 2.745432 10.621687 10.892858 46 H 7.366174 6.634787 2.669534 8.621637 7.993186 47 H 11.257980 11.186918 4.656070 12.625298 12.564313 48 H 9.788221 8.844368 4.629661 11.017203 10.171128 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076297 8.854078 0.000000 24 C 7.812887 2.538933 9.809070 0.000000 25 C 2.090476 7.665115 5.632908 7.936431 0.000000 26 C 8.854101 3.027681 11.109455 1.403571 9.051333 27 C 7.977899 3.776791 9.771473 1.403093 7.746573 28 C 9.890349 4.411200 12.214855 2.425722 9.873854 29 C 9.111299 4.959019 11.006282 2.426447 8.688004 30 C 10.011928 5.219548 12.173843 2.803580 9.712878 31 C 11.236796 6.624658 13.444649 4.232337 10.787643 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826415 6.132546 4.651822 3.870960 34 H 2.647395 4.612489 5.109530 6.054375 4.137541 35 H 6.407855 4.868181 5.731308 4.899213 6.525042 36 H 6.153345 5.780612 4.319326 6.397743 6.581118 37 H 7.009289 4.632293 5.934588 5.357821 7.592442 38 H 3.677858 5.671857 5.127316 5.626447 3.140401 39 H 4.690080 7.285656 3.373301 7.430877 4.281888 40 H 5.052409 8.513977 2.162603 9.986601 6.332228 41 H 5.781130 9.439607 2.145292 9.847989 5.544024 42 H 1.081150 6.945812 5.172682 8.202872 3.150063 43 H 7.615148 1.080629 9.825359 2.948840 8.472400 44 H 3.136140 8.483325 6.223775 8.498362 1.081456 45 H 9.005921 2.731112 11.351983 2.165336 9.430404 46 H 7.377168 4.041458 8.868302 2.147003 7.039519 47 H 10.741250 5.070965 13.204114 3.408790 10.785240 48 H 9.438692 5.900826 11.160658 3.409767 8.789019 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141688 8.077184 7.520988 8.393964 33 H 5.726886 4.968764 6.830265 6.206183 7.042073 34 H 7.077979 6.518592 8.298406 7.825358 8.634180 35 H 6.239162 4.685546 7.179515 5.872970 7.027571 36 H 7.693930 6.363909 8.753245 7.604932 8.719593 37 H 6.520988 5.546251 7.618180 6.798608 7.744325 38 H 6.947233 5.287108 7.803131 6.362831 7.553242 39 H 8.816962 7.036625 9.704626 8.113039 9.396325 40 H 11.152706 10.249105 12.390738 11.580717 12.592612 41 H 11.227074 9.504576 12.162631 10.585357 11.875646 42 H 9.175452 8.528819 10.291989 9.718058 10.544311 43 H 2.920387 4.323117 4.256625 5.323690 5.300931 44 H 9.611890 8.158350 10.322154 8.977870 10.035272 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359702 3.254423 0.000000 34 H 9.995472 2.607711 1.779207 0.000000 35 H 8.269378 3.059453 4.260700 4.746757 0.000000 36 H 9.998988 2.497797 4.715413 4.528806 1.776171 37 H 9.053548 2.474963 4.853547 4.877972 1.774253 38 H 8.720698 4.034410 2.598004 3.460426 3.488483 39 H 10.545591 4.314893 4.529922 4.582021 3.542641 40 H 13.950586 4.493967 6.149611 4.651045 6.443975 41 H 13.021044 5.801968 6.602777 6.117936 5.556882 42 H 11.815304 4.914420 3.582831 2.547754 6.843741 43 H 6.635427 5.144818 4.667963 5.394803 5.924296 44 H 11.012720 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841916 5.913962 7.086166 6.709240 46 H 4.597525 5.574531 4.499308 6.023903 3.819640 47 H 2.675549 8.954861 7.709742 9.131206 8.201756 48 H 2.676028 8.049924 6.707758 8.356742 6.084895 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939764 6.139090 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772615 2.499322 4.300204 42 H 6.420322 7.186804 4.508977 5.358834 4.694187 43 H 6.815407 5.592004 6.667463 8.346797 9.353481 44 H 7.264906 8.338173 3.664635 4.667075 7.150657 45 H 8.008665 6.741346 7.464004 9.318906 11.187803 46 H 5.527951 4.924935 4.392455 6.023767 9.496648 47 H 9.741296 8.536254 8.827624 10.760008 13.291280 48 H 7.847339 7.205667 6.459302 8.091259 11.925084 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610271 0.000000 44 H 5.812580 4.167134 9.292799 0.000000 45 H 11.663410 9.204506 2.256690 10.073584 0.000000 46 H 8.488648 7.991810 4.794803 7.426626 4.297770 47 H 13.212226 11.095299 4.704870 11.240302 2.452713 48 H 10.531476 10.134457 6.345763 8.960478 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799011592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2609. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1626 719. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000602 -0.000003072 -0.000002094 2 9 0.000000398 -0.000002213 -0.000000470 3 9 -0.000000265 0.000001479 0.000000252 4 8 -0.000000270 0.000001458 0.000000624 5 7 0.000000116 -0.000000941 0.000002952 6 7 0.000000059 -0.000000290 -0.000001442 7 7 -0.000000150 0.000000393 0.000003821 8 7 0.000000023 -0.000000977 0.000005326 9 7 -0.000000386 0.000002206 -0.000000571 10 6 -0.000000025 0.000000110 0.000000194 11 6 0.000000115 -0.000000379 -0.000001582 12 6 0.000000193 -0.000001278 0.000001363 13 6 -0.000000084 0.000000449 0.000000199 14 6 -0.000000124 0.000001064 -0.000002741 15 6 0.000000210 -0.000001027 -0.000001671 16 6 0.000000141 -0.000000688 -0.000000159 17 6 -0.000000361 0.000001991 0.000000545 18 6 0.000000293 -0.000001213 -0.000001600 19 6 0.000000050 -0.000000397 -0.000000135 20 6 -0.000000420 0.000002358 0.000000566 21 6 0.000000226 -0.000001757 0.000003934 22 6 0.000000526 -0.000002775 -0.000001967 23 6 -0.000000215 0.000001140 0.000000259 24 6 0.000000110 -0.000000503 -0.000001411 25 6 -0.000000191 0.000000310 0.000005163 26 6 0.000000273 -0.000001385 -0.000001661 27 6 -0.000000177 0.000001094 -0.000000911 28 6 0.000000157 -0.000000694 -0.000001449 29 6 -0.000000319 0.000001801 -0.000000708 30 6 -0.000000126 0.000000911 -0.000000976 31 6 -0.000000234 0.000001646 -0.000000769 32 1 0.000000283 -0.000001304 -0.000001971 33 1 0.000000215 -0.000001437 0.000001415 34 1 0.000000401 -0.000002393 0.000000981 35 1 -0.000000299 0.000001997 -0.000002385 36 1 -0.000000204 0.000001546 -0.000002725 37 1 -0.000000025 0.000000687 -0.000003978 38 1 -0.000000316 0.000001527 0.000001796 39 1 -0.000000534 0.000002914 0.000000790 40 1 0.000000251 -0.000001332 -0.000000377 41 1 -0.000000650 0.000003552 0.000000836 42 1 0.000000413 -0.000002873 0.000003599 43 1 0.000000718 -0.000003762 -0.000002169 44 1 -0.000000367 0.000001242 0.000006069 45 1 0.000000512 -0.000002624 -0.000002050 46 1 -0.000000299 0.000001782 -0.000000715 47 1 0.000000288 -0.000001387 -0.000001665 48 1 -0.000000530 0.000003043 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000011 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -3.68D-11 DEPred=-1.97D-12 R= 1.87D+01 Trust test= 1.87D+01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.70688256D-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= 5.38259591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 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2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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 0.000019 0.000004 NO Predicted change in Energy=-2.141230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716871 2.570080 2 9 0 -3.569145 -1.124052 1.740371 3 9 0 -7.011472 -1.113609 -1.428653 4 8 0 -0.871650 0.275444 -1.264314 5 7 0 -2.122072 2.042587 0.714932 6 7 0 1.547888 -1.021099 0.236552 7 7 0 -1.813704 2.737688 -0.402150 8 7 0 -3.474252 3.765178 0.724602 9 7 0 8.648133 0.957586 -1.666385 10 6 0 -1.559277 -0.214785 -0.140717 11 6 0 -0.888223 -1.566556 0.262681 12 6 0 -1.431732 0.804094 1.016683 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806521 -2.523758 -0.929616 15 6 0 0.476515 -1.386713 0.873051 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518352 -0.256799 -1.770157 18 6 0 2.650207 -0.972063 1.061019 19 6 0 -5.304775 -1.125917 0.179648 20 6 0 -4.850675 -0.470458 -2.111018 21 6 0 -3.113235 2.666944 1.370251 22 6 0 2.403007 -1.318231 2.367225 23 6 0 -5.723121 -0.901920 -1.123832 24 6 0 3.945440 -0.566071 0.496039 25 6 0 -2.654864 3.758622 -0.352602 26 6 0 5.122846 -0.581223 1.259910 27 6 0 4.015313 -0.150145 -0.842166 28 6 0 6.332347 -0.190433 0.709806 29 6 0 5.219927 0.242376 -1.403892 30 6 0 6.388329 0.225264 -0.629191 31 6 0 7.633878 0.628821 -1.201117 32 1 0 -1.530539 -2.010855 1.029097 33 1 0 -0.372761 1.027415 1.169516 34 1 0 -1.852055 0.410576 1.942028 35 1 0 -0.151249 -2.114456 -1.699837 36 1 0 -1.797561 -2.688145 -1.360247 37 1 0 -0.407127 -3.488989 -0.607519 38 1 0 -1.065084 1.231413 -1.326220 39 1 0 -2.813439 0.072272 -2.525209 40 1 0 -5.990430 -1.464584 0.947111 41 1 0 -5.210732 -0.308472 -3.120718 42 1 0 -3.527658 2.296572 2.297593 43 1 0 3.086168 -1.357579 3.203587 44 1 0 -2.668036 4.520425 -1.120086 45 1 0 5.101841 -0.905873 2.294914 46 1 0 3.106832 -0.138654 -1.433643 47 1 0 7.236276 -0.206982 1.309244 48 1 0 5.262428 0.563474 -2.439294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081763 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334425 8.720327 3.128544 4.804542 7 N 5.937188 4.752368 6.550037 2.773704 1.351343 8 N 7.162651 4.994533 6.399296 4.786185 2.189932 9 N 9.353059 12.853057 15.797772 9.552657 11.083556 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382709 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400787 5.655311 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836208 6.109230 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143078 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138140 5.197244 6.608155 25 C 7.079315 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722168 12.439995 6.560455 7.724650 27 C 4.975927 8.071059 11.084323 4.923591 6.700756 28 C 6.078851 9.998663 13.545581 7.484101 8.744347 29 C 6.293704 9.434050 12.306357 6.093266 7.850804 30 C 6.767360 10.324087 13.490233 7.287880 8.805468 31 C 8.192128 11.714633 14.750393 8.513100 10.042337 32 H 2.768076 2.334148 6.073402 3.304698 4.108407 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938147 2.533827 5.195793 36 H 4.783438 3.898555 5.446899 3.106345 5.176051 37 H 3.817938 4.593895 7.066404 3.849431 5.940391 38 H 5.212325 4.606791 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465961 6.136058 4.881241 2.131899 43 H 2.446991 6.818264 11.112133 6.188152 6.699276 44 H 8.012781 6.391739 7.120603 4.611688 3.131301 45 H 4.435237 8.691439 12.674402 7.053100 7.960822 46 H 4.906616 7.457482 10.165168 4.003557 6.059342 47 H 6.777928 10.852834 14.536725 8.520235 9.643259 48 H 7.117244 9.915343 12.429104 6.252236 8.165033 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687240 12.670897 0.000000 10 C 3.232174 2.974924 4.500668 10.387172 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431975 1.547241 13 C 4.673631 3.425575 4.414787 11.831378 1.535104 14 C 3.026742 5.382884 7.028793 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930307 2.577881 17 C 5.502528 3.707319 4.733082 12.227382 2.548493 18 C 1.377410 5.985784 7.750073 6.865667 4.442679 19 C 6.853701 5.239610 5.250771 14.227877 3.868017 20 C 6.837828 4.736625 5.279762 13.581415 3.844575 21 C 6.050868 2.198907 1.324127 12.266737 3.605852 22 C 2.315013 6.473065 7.942382 7.775021 4.817371 23 C 7.398136 5.389908 5.500538 14.501209 4.333159 24 C 2.454107 6.699948 8.594405 5.395640 5.552546 25 C 6.391867 1.323749 1.353444 11.718770 4.127126 26 C 3.744473 7.867232 9.648205 4.833093 6.837163 27 C 2.830262 6.520018 8.595237 4.834193 5.618920 28 C 4.879040 8.727456 10.574331 3.510996 7.937362 29 C 4.215602 7.530075 9.619219 3.511841 6.911021 30 C 5.072752 8.581210 10.565712 2.592061 7.974754 31 C 6.467488 9.713005 11.701952 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959007 2.733402 4.160834 9.456413 2.160460 34 H 4.064229 3.303346 3.920077 11.116376 2.194224 35 H 2.798589 5.290657 7.175678 9.320284 2.832340 36 H 4.064583 5.509798 6.985934 11.067864 2.767950 37 H 3.259604 6.386872 7.987787 10.143518 3.502252 38 H 3.787306 1.919167 4.053385 9.723028 1.934201 39 H 5.276737 3.551237 4.963415 11.527749 2.709451 40 H 7.584708 6.076564 5.807845 15.066014 4.730801 41 H 7.580108 5.311261 5.864850 13.992360 4.714054 42 H 6.404373 3.228132 2.152663 12.874622 4.015817 43 H 3.358992 7.333574 8.684879 7.746746 5.836995 44 H 7.093868 2.103204 2.150176 11.876361 4.960919 45 H 4.108615 8.268885 9.891106 5.633876 7.126037 46 H 2.449197 5.792149 7.950383 5.653489 4.842523 47 H 5.845615 9.669648 11.438325 3.493412 8.914269 48 H 4.844464 7.677813 9.828058 3.495098 7.240497 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451845 5.913232 4.280111 2.220856 19 C 4.439255 4.407497 2.451854 4.839289 5.828563 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437431 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531313 24 C 4.941632 5.573366 7.050613 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703787 8.343266 6.612477 4.731476 27 C 5.222220 5.834055 7.068989 5.375107 4.122397 28 C 7.364121 7.833530 9.448040 7.687363 5.979005 29 C 6.584771 7.100654 8.339045 6.647895 5.508026 30 C 7.546806 8.012322 9.451810 7.707999 6.309100 31 C 8.921244 9.334594 10.751231 9.014033 7.719610 32 H 1.094241 2.816710 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129729 35 H 2.166750 4.187727 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407420 5.623994 43 H 4.948574 5.465053 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036728 7.288486 6.982484 45 H 6.359823 6.873532 8.608873 6.922708 4.862771 46 H 4.569123 5.243228 6.226851 4.610541 3.714438 47 H 8.303687 8.731680 10.430340 8.664094 6.875783 48 H 7.047568 7.537470 8.590388 6.974401 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309820 6.823142 4.539403 4.998122 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806375 1.470258 9.272541 9.174832 25 C 4.909014 4.344960 7.247171 5.582477 5.079245 26 C 9.131679 9.162797 2.511226 10.497569 10.528369 27 C 8.125579 7.591354 2.482171 9.426573 8.962050 28 C 10.328414 10.158292 3.780536 11.686694 11.536700 29 C 9.446777 8.760185 3.762194 10.730759 10.120533 30 C 10.475699 9.983813 4.273635 11.798670 11.357599 31 C 11.821387 11.201801 5.702373 13.129903 12.565842 32 H 2.737750 3.855377 4.307987 3.968569 4.822494 33 H 4.139715 4.492841 3.626020 5.471877 5.749542 34 H 2.893114 4.123378 4.791475 4.169900 5.118117 35 H 4.555165 3.846195 4.095797 5.573913 4.995638 36 H 3.354997 3.006758 5.346972 4.136712 3.847506 37 H 4.532972 4.634490 4.297235 5.494607 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709087 4.802747 7.097824 4.399689 5.370538 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795697 4.895661 7.950368 6.365758 5.536675 45 H 9.252856 9.552687 2.745430 10.621697 10.892860 46 H 7.366170 6.634776 2.669534 8.621632 7.993175 47 H 11.257992 11.186921 4.656070 12.625308 12.564314 48 H 9.788219 8.844359 4.629661 11.017200 10.171118 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076292 8.854081 0.000000 24 C 7.812908 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632908 7.936446 0.000000 26 C 8.854140 3.027681 11.109459 1.403571 9.051366 27 C 7.977906 3.776790 9.771469 1.403093 7.746573 28 C 9.890390 4.411200 12.214858 2.425722 9.873890 29 C 9.111311 4.959018 11.006278 2.426447 8.688010 30 C 10.011958 5.219548 12.173842 2.803580 9.712902 31 C 11.236828 6.624657 13.444648 4.232337 10.787670 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199773 3.826415 6.132547 4.651841 3.870960 34 H 2.647395 4.612496 5.109530 6.054393 4.137541 35 H 6.407853 4.868182 5.731298 4.899208 6.525042 36 H 6.153340 5.780613 4.319319 6.397739 6.581119 37 H 7.009287 4.632294 5.934585 5.357810 7.592442 38 H 3.677857 5.671850 5.127317 5.626449 3.140401 39 H 4.690075 7.285651 3.373301 7.430873 4.281885 40 H 5.052407 8.513984 2.162603 9.986606 6.332230 41 H 5.781123 9.439606 2.145292 9.847983 5.544022 42 H 1.081150 6.945821 5.172674 8.202896 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472393 44 H 3.136140 8.483320 6.223776 8.498374 1.081456 45 H 9.005970 2.731112 11.351989 2.165336 9.430447 46 H 7.377156 4.041457 8.868293 2.147004 7.039499 47 H 10.741301 5.070965 13.204119 3.408789 10.785286 48 H 9.438694 5.900825 11.160650 3.409767 8.789014 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077182 7.520989 8.393963 33 H 5.726917 4.968773 6.830297 6.206196 7.042097 34 H 7.078008 6.518601 8.298435 7.825369 8.634202 35 H 6.239150 4.685548 7.179504 5.872970 7.027565 36 H 7.693918 6.363911 8.753233 7.604933 8.719587 37 H 6.520966 5.546252 7.618158 6.798605 7.744312 38 H 6.947244 5.287102 7.803143 6.362829 7.553248 39 H 8.816961 7.036615 9.704624 8.113030 9.396320 40 H 11.152716 10.249105 12.390747 11.580718 12.592616 41 H 11.227071 9.504566 12.162628 10.585347 11.875639 42 H 9.175495 8.528829 10.292034 9.718073 10.544343 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611921 8.158347 10.322188 8.977873 10.035294 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359727 3.254420 0.000000 34 H 9.995495 2.607708 1.779207 0.000000 35 H 8.269371 3.059453 4.260705 4.746758 0.000000 36 H 9.998981 2.497796 4.715415 4.528803 1.776171 37 H 9.053534 2.474964 4.853549 4.877972 1.774253 38 H 8.720705 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314897 4.529922 4.582020 3.542636 40 H 13.950591 4.493969 6.149611 4.651046 6.443966 41 H 13.021036 5.801973 6.602777 6.117935 5.556874 42 H 11.815339 4.914417 3.582833 2.547754 6.843738 43 H 6.635425 5.144819 4.667958 5.394808 5.924298 44 H 11.012746 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.914000 7.086201 6.709223 46 H 4.597525 5.574534 4.499302 6.023900 3.819652 47 H 2.675550 8.954858 7.709780 9.131241 8.201741 48 H 2.676028 8.049926 6.707765 8.356748 6.084900 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939752 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420314 7.186801 4.508975 5.358828 4.694181 43 H 6.815409 5.592008 6.667453 8.346792 9.353489 44 H 7.264908 8.338174 3.664635 4.667073 7.150660 45 H 8.008648 6.741316 7.464018 9.318906 11.187815 46 H 5.527962 4.924949 4.392437 6.023754 9.496644 47 H 9.741281 8.536226 8.827640 10.760008 13.291292 48 H 7.847344 7.205672 6.459294 8.091247 11.925081 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812579 4.167134 9.292790 0.000000 45 H 11.663410 9.204559 2.256693 10.073625 0.000000 46 H 8.488635 7.991802 4.794801 7.426603 4.297770 47 H 13.212224 11.095354 4.704870 11.240347 2.452714 48 H 10.531463 10.134463 6.345760 8.960470 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796292803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1575 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2722 1530. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000537 -0.000003089 -0.000002031 2 9 0.000000413 -0.000002203 -0.000000497 3 9 -0.000000197 0.000001487 0.000000285 4 8 -0.000000263 0.000001417 0.000000614 5 7 0.000000225 -0.000001015 0.000002949 6 7 0.000000215 -0.000000192 -0.000001372 7 7 -0.000000222 0.000000515 0.000003631 8 7 0.000000105 -0.000001011 0.000005263 9 7 -0.000000346 0.000002232 -0.000000589 10 6 0.000000055 0.000000098 0.000000109 11 6 0.000000056 -0.000000345 -0.000001590 12 6 0.000000190 -0.000001325 0.000001403 13 6 -0.000000004 0.000000491 0.000000191 14 6 -0.000000099 0.000001045 -0.000002747 15 6 0.000000331 -0.000001093 -0.000001668 16 6 0.000000021 -0.000000761 0.000000042 17 6 -0.000000458 0.000001990 0.000000411 18 6 0.000000110 -0.000001230 -0.000001754 19 6 0.000000096 -0.000000386 -0.000000119 20 6 -0.000000456 0.000002341 0.000000620 21 6 0.000000039 -0.000001623 0.000004047 22 6 0.000000596 -0.000002779 -0.000002035 23 6 -0.000000238 0.000001177 0.000000130 24 6 0.000000118 -0.000000511 -0.000001364 25 6 -0.000000163 0.000000284 0.000005228 26 6 0.000000231 -0.000001387 -0.000001677 27 6 -0.000000179 0.000001081 -0.000000897 28 6 0.000000163 -0.000000701 -0.000001386 29 6 -0.000000345 0.000001790 -0.000000738 30 6 -0.000000143 0.000000921 -0.000000998 31 6 -0.000000278 0.000001621 -0.000000741 32 1 0.000000239 -0.000001288 -0.000001957 33 1 0.000000244 -0.000001434 0.000001409 34 1 0.000000381 -0.000002428 0.000001027 35 1 -0.000000290 0.000002012 -0.000002388 36 1 -0.000000220 0.000001551 -0.000002724 37 1 -0.000000030 0.000000700 -0.000003964 38 1 -0.000000337 0.000001535 0.000001834 39 1 -0.000000513 0.000002908 0.000000790 40 1 0.000000236 -0.000001329 -0.000000381 41 1 -0.000000632 0.000003551 0.000000857 42 1 0.000000431 -0.000002900 0.000003622 43 1 0.000000704 -0.000003763 -0.000002153 44 1 -0.000000357 0.000001210 0.000006080 45 1 0.000000530 -0.000002601 -0.000002063 46 1 -0.000000273 0.000001766 -0.000000703 47 1 0.000000297 -0.000001365 -0.000001664 48 1 -0.000000520 0.000003037 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001649 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 0.000000032 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= 5.91D-11 DEPred=-2.14D-12 R=-2.76D+01 Trust test=-2.76D+01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.22244777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259590D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 -0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 0.00334 D104 -3.13253 -0.00000 0.00000 -0.00001 -0.00001 -3.13254 D105 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14078 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 0.00000 0.00000 0.00001 0.00001 3.13422 D112 -0.00466 0.00000 0.00000 0.00001 0.00001 -0.00465 D113 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D119 3.13830 0.00000 0.00000 0.00001 0.00001 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.373111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750068 -1.716913 2.570057 2 9 0 -3.569137 -1.124059 1.740368 3 9 0 -7.011482 -1.113581 -1.428635 4 8 0 -0.871654 0.275447 -1.264323 5 7 0 -2.122058 2.042580 0.714945 6 7 0 1.547886 -1.021104 0.236540 7 7 0 -1.813697 2.737687 -0.402136 8 7 0 -3.474233 3.765175 0.724637 9 7 0 8.648132 0.957599 -1.666371 10 6 0 -1.559276 -0.214788 -0.140725 11 6 0 -0.888226 -1.566564 0.262659 12 6 0 -1.431721 0.804082 1.016682 13 6 0 -3.037261 -0.461094 -0.474551 14 6 0 -0.806525 -2.523754 -0.929647 15 6 0 0.476513 -1.386731 0.873032 16 6 0 -3.968856 -0.899540 0.467970 17 6 0 -3.518361 -0.256785 -1.770155 18 6 0 2.650203 -0.972074 1.061010 19 6 0 -5.304777 -1.125907 0.179655 20 6 0 -4.850687 -0.470436 -2.111010 21 6 0 -3.113214 2.666936 1.370276 22 6 0 2.403001 -1.318265 2.367210 23 6 0 -5.723129 -0.901900 -1.123821 24 6 0 3.945437 -0.566072 0.496038 25 6 0 -2.654853 3.758624 -0.352574 26 6 0 5.122821 -0.581114 1.259945 27 6 0 4.015332 -0.150249 -0.842197 28 6 0 6.332322 -0.190320 0.709844 29 6 0 5.219946 0.242275 -1.403921 30 6 0 6.388327 0.225270 -0.629184 31 6 0 7.633876 0.628831 -1.201106 32 1 0 -1.530542 -2.010869 1.029070 33 1 0 -0.372748 1.027397 1.169509 34 1 0 -1.852039 0.410558 1.942026 35 1 0 -0.151250 -2.114448 -1.699864 36 1 0 -1.797564 -2.688134 -1.360282 37 1 0 -0.407135 -3.488990 -0.607559 38 1 0 -1.065087 1.231416 -1.326222 39 1 0 -2.813451 0.072289 -2.525209 40 1 0 -5.990428 -1.464575 0.947120 41 1 0 -5.210749 -0.308442 -3.120706 42 1 0 -3.527630 2.296558 2.297619 43 1 0 3.086162 -1.357634 3.203572 44 1 0 -2.668028 4.520432 -1.120052 45 1 0 5.101799 -0.905671 2.294978 46 1 0 3.106867 -0.138840 -1.433702 47 1 0 7.236234 -0.206783 1.309311 48 1 0 5.262464 0.563292 -2.439347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437949 0.000000 3 F 8.751869 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081765 3.629481 6.201835 2.933218 0.000000 6 N 2.562413 5.334418 8.720329 3.128547 4.804531 7 N 5.937195 4.752365 6.550034 2.773705 1.351344 8 N 7.162652 4.994530 6.399295 4.786186 2.189932 9 N 9.353061 12.853048 15.797780 9.552660 11.083540 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678123 2.968164 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138895 2.419934 2.919055 14 C 3.914320 4.089029 6.382717 2.819889 5.028590 15 C 1.750356 4.145908 7.838518 3.024677 4.305547 16 C 5.230211 1.352472 3.591727 3.738193 3.482488 17 C 6.260104 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258180 9.978303 4.400791 5.655297 19 C 6.536395 2.334154 2.345122 4.868412 4.522780 20 C 7.405035 4.111290 2.355485 4.135930 4.663333 21 C 5.965111 3.836206 6.109231 4.205344 1.342262 22 C 1.712383 6.008085 10.152972 5.143085 5.873791 23 C 7.497417 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637311 11.138142 5.197248 6.608137 25 C 7.079319 5.390447 6.623935 4.017911 2.090042 26 C 4.703977 8.722140 12.439988 6.560438 7.724575 27 C 4.975928 8.071067 11.084338 4.923621 6.700802 28 C 6.078852 9.998637 13.545576 7.484087 8.744279 29 C 6.293705 9.434056 12.306373 6.093290 7.850842 30 C 6.767362 10.324077 13.490239 7.287884 8.805450 31 C 8.192130 11.714623 14.750400 8.513103 10.042320 32 H 2.768074 2.334147 6.073397 3.304697 4.108408 33 H 3.279251 3.895067 7.443584 2.595741 2.072996 34 H 3.419286 2.311739 6.348560 3.355605 2.059644 35 H 4.382080 4.949547 6.938162 2.533826 5.195793 36 H 4.783436 3.898568 5.446910 3.106337 5.176052 37 H 3.817934 4.593900 7.066410 3.849429 5.940391 38 H 5.212334 4.606789 6.392896 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854694 40 H 6.937715 2.570573 2.609591 5.841233 5.226694 41 H 8.360617 5.195206 2.598845 4.755505 5.457062 42 H 5.872042 3.465959 6.136062 4.881242 2.131899 43 H 2.446989 6.818249 11.112125 6.188162 6.699274 44 H 8.012787 6.391736 7.120599 4.611689 3.131302 45 H 4.435239 8.691399 12.674388 7.053071 7.960704 46 H 4.906618 7.457507 10.165193 4.003618 6.059450 47 H 6.777929 10.852799 14.536714 8.520210 9.643160 48 H 7.117245 9.915360 12.429128 6.252275 8.165110 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612479 10.687230 12.670878 0.000000 10 C 3.232171 2.974924 4.500668 10.387169 0.000000 11 C 2.496567 4.452530 5.943761 10.051601 1.562155 12 C 3.580220 2.428534 3.609047 10.431959 1.547242 13 C 4.673631 3.425574 4.414788 11.831379 1.535104 14 C 3.026747 5.382883 7.028795 10.102134 2.553499 15 C 1.298708 4.886915 6.494039 8.872418 2.558436 16 C 5.522932 4.316389 4.697882 12.930304 2.577881 17 C 5.502532 3.707319 4.733085 12.227389 2.548493 18 C 1.377410 5.985778 7.750058 6.865668 4.442676 19 C 6.853700 5.239606 5.250769 14.227877 3.868017 20 C 6.837833 4.736624 5.279765 13.581425 3.844575 21 C 6.050854 2.198907 1.324127 12.266716 3.605853 22 C 2.315013 6.473065 7.942373 7.775024 4.817369 23 C 7.398138 5.389905 5.500538 14.501215 4.333159 24 C 2.454108 6.699938 8.594385 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718757 4.127126 26 C 3.744477 7.867162 9.648114 4.833093 6.837141 27 C 2.830257 6.520077 8.595295 4.834193 5.618940 28 C 4.879042 8.727392 10.574246 3.510996 7.937342 29 C 4.215598 7.530126 9.619269 3.511841 6.911037 30 C 5.072751 8.581200 10.565692 2.592061 7.974750 31 C 6.467488 9.712995 11.701933 1.163303 9.292478 32 H 3.329333 4.967626 6.101909 10.939955 2.143631 33 H 2.958989 2.733403 4.160835 9.456393 2.160460 34 H 4.064213 3.303346 3.920077 11.116357 2.194225 35 H 2.798593 5.290656 7.175680 9.320285 2.832342 36 H 4.064587 5.509795 6.985936 11.067865 2.767949 37 H 3.259612 6.386872 7.987788 10.143525 3.502252 38 H 3.787307 1.919168 4.053386 9.723030 1.934200 39 H 5.276743 3.551239 4.963420 11.527760 2.709451 40 H 7.584706 6.076560 5.807842 15.066012 4.730802 41 H 7.580114 5.311260 5.864854 13.992374 4.714054 42 H 6.404356 3.228132 2.152663 12.874596 4.015819 43 H 3.358992 7.333580 8.684875 7.746752 5.836996 44 H 7.093863 2.103204 2.150176 11.876352 4.960919 45 H 4.108624 8.268771 9.890960 5.633874 7.126002 46 H 2.449188 5.792279 7.950512 5.653489 4.842566 47 H 5.845619 9.669550 11.438198 3.493412 8.914239 48 H 4.844459 7.677909 9.828160 3.495099 7.240526 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875486 2.487702 0.000000 16 C 3.158696 3.104910 1.395869 3.819914 4.490294 17 C 3.572879 3.639500 1.397064 3.633134 4.921609 18 C 3.675767 4.451831 5.913230 4.280116 2.220857 19 C 4.439256 4.407497 2.451854 4.839298 5.828560 20 C 4.747305 4.805848 2.442662 4.686895 6.174396 21 C 4.909165 2.534299 3.632317 6.128109 5.437426 22 C 3.914456 4.586216 6.197322 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180841 6.531313 24 C 4.941633 5.573348 7.050612 5.333501 3.584555 25 C 5.644211 3.478539 4.238766 6.574010 6.146726 26 C 6.172387 6.703727 8.343249 6.612511 4.731479 27 C 5.222215 5.834086 7.069006 5.375079 4.122394 28 C 7.364125 7.833476 9.448026 7.687391 5.979007 29 C 6.584767 7.100677 8.339060 6.647872 5.508024 30 C 7.546806 8.012306 9.451810 7.708003 6.309100 31 C 8.921244 9.334578 10.751232 9.014036 7.719610 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129721 35 H 2.166750 4.187725 3.544577 1.090940 2.746534 36 H 2.172269 4.240208 2.698346 1.092990 3.442785 37 H 2.164359 4.703020 4.012905 1.093130 2.718911 38 H 3.222501 2.409612 2.734850 3.784895 3.750725 39 H 3.763580 3.871652 2.130677 3.648699 4.949812 40 H 5.148918 5.092490 3.427728 5.613998 6.467835 41 H 5.631540 5.712857 3.427753 5.394955 7.032610 42 H 5.102081 2.874217 3.940817 6.407423 5.623987 43 H 4.948573 5.465049 7.199213 5.796235 3.498933 44 H 6.490848 4.461541 5.036726 7.288485 6.982485 45 H 6.359835 6.873440 8.608846 6.922766 4.862779 46 H 4.569114 5.243306 6.226887 4.610480 3.714433 47 H 8.303693 8.731604 10.430317 8.664136 6.875786 48 H 7.047561 7.537521 8.590415 6.974358 6.138385 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824831 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159455 2.425487 0.000000 21 C 3.777039 4.309824 6.823124 4.539403 4.998125 22 C 6.662057 7.301168 1.373723 8.014502 8.566753 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921364 7.806380 1.470258 9.272538 9.174837 25 C 4.909011 4.344962 7.247161 5.582473 5.079245 26 C 9.131659 9.162789 2.511227 10.497553 10.528363 27 C 8.125591 7.591376 2.482171 9.426586 8.962070 28 C 10.328396 10.158286 3.780537 11.686680 11.536697 29 C 9.446788 8.760206 3.762195 10.730770 10.120553 30 C 10.475695 9.983820 4.273636 11.798669 11.357608 31 C 11.821384 11.201809 5.702374 13.129903 12.565852 32 H 2.737747 3.855372 4.307987 3.968565 4.822488 33 H 4.139714 4.492841 3.626002 5.471877 5.749543 34 H 2.893114 4.123380 4.791456 4.169900 5.118119 35 H 4.555175 3.846205 4.095800 5.573925 4.995651 36 H 3.355008 3.006758 5.346976 4.136726 3.847510 37 H 4.532977 4.634492 4.297244 5.494613 5.578279 38 H 4.023925 2.903510 4.935345 5.079331 4.224092 39 H 3.352392 1.084110 6.618397 3.867643 2.148591 40 H 2.153045 3.866970 8.655405 1.083428 3.411669 41 H 3.843214 2.165834 8.928703 3.401393 1.084146 42 H 3.709088 4.802752 7.097801 4.399692 5.370544 43 H 7.580675 8.340836 2.220200 8.922198 9.592990 44 H 5.795694 4.895661 7.950361 6.365754 5.536674 45 H 9.252826 9.552671 2.745434 10.621672 10.892848 46 H 7.366198 6.634814 2.669533 8.621657 7.993207 47 H 11.257966 11.186908 4.656071 12.625286 12.564305 48 H 9.788240 8.844390 4.629661 11.017221 10.171147 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 5.076294 8.854076 0.000000 24 C 7.812885 2.538934 9.809071 0.000000 25 C 2.090476 7.665110 5.632906 7.936432 0.000000 26 C 8.854053 3.027680 11.109449 1.403572 9.051284 27 C 7.977953 3.776794 9.771485 1.403093 7.746637 28 C 9.890310 4.411200 12.214851 2.425722 9.873814 29 C 9.111350 4.959021 11.006293 2.426447 8.688067 30 C 10.011936 5.219550 12.173847 2.803581 9.712889 31 C 11.236807 6.624660 13.444653 4.232338 10.787658 32 H 4.950063 4.212255 4.841749 5.688401 6.038217 33 H 3.199773 3.826409 6.132546 4.651819 3.870961 34 H 2.647395 4.612481 5.109530 6.054371 4.137541 35 H 6.407856 4.868182 5.731312 4.899213 6.525044 36 H 6.153344 5.780613 4.319329 6.397744 6.581118 37 H 7.009288 4.632296 5.934590 5.357822 7.592442 38 H 3.677858 5.671856 5.127315 5.626450 3.140402 39 H 4.690080 7.285655 3.373301 7.430881 4.281888 40 H 5.052406 8.513972 2.162603 9.986601 6.332226 41 H 5.781128 9.439606 2.145291 9.847992 5.544023 42 H 1.081150 6.945803 5.172679 8.202869 3.150063 43 H 7.615142 1.080629 9.825356 2.948841 8.472397 44 H 3.136140 8.483320 6.223772 8.498364 1.081456 45 H 9.005833 2.731110 11.351972 2.165337 9.430314 46 H 7.377267 4.041460 8.868321 2.147003 7.039636 47 H 10.741184 5.070964 13.204105 3.408790 10.785170 48 H 9.438778 5.900829 11.160674 3.409767 8.789123 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809166 6.141683 8.077187 7.520984 8.393964 33 H 5.726845 4.968808 6.830234 6.206221 7.042076 34 H 7.077946 6.518623 8.298380 7.825386 8.634182 35 H 6.239183 4.685518 7.179531 5.872944 7.027567 36 H 7.693949 6.363885 8.753259 7.604910 8.719590 37 H 6.521022 5.546212 7.618206 6.798572 7.744321 38 H 6.947210 5.287148 7.803113 6.362868 7.553249 39 H 8.816957 7.036642 9.704622 8.113054 9.396331 40 H 11.152698 10.249115 12.390731 11.580727 12.592613 41 H 11.227071 9.504588 12.162630 10.585370 11.875651 42 H 9.175405 8.528868 10.291951 9.718105 10.544317 43 H 2.920385 4.323122 4.256626 5.323696 5.300935 44 H 9.611841 8.158417 10.322113 8.977937 10.035285 45 H 1.084929 3.404841 2.130390 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359707 3.254424 0.000000 34 H 9.995475 2.607711 1.779207 0.000000 35 H 8.269373 3.059453 4.260698 4.746757 0.000000 36 H 9.998983 2.497797 4.715412 4.528807 1.776171 37 H 9.053541 2.474963 4.853546 4.877972 1.774253 38 H 8.720707 4.034410 2.598004 3.460426 3.488483 39 H 10.545598 4.314892 4.529923 4.582022 3.542644 40 H 13.950588 4.493966 6.149611 4.651046 6.443979 41 H 13.021050 5.801967 6.602777 6.117937 5.556886 42 H 11.815313 4.914418 3.582832 2.547754 6.843740 43 H 6.635431 5.144816 4.667959 5.394796 5.924296 44 H 11.012737 6.969254 4.765679 5.189724 7.119831 45 H 4.581344 6.841925 5.913890 7.086106 6.709279 46 H 4.597525 5.574523 4.499392 6.023963 3.819580 47 H 2.675550 8.954866 7.709691 9.131163 8.201782 48 H 2.676029 8.049917 6.707820 8.356789 6.084852 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987550 4.819919 0.000000 39 H 3.163702 4.706426 2.416179 0.000000 40 H 4.939768 6.139092 6.057676 4.950980 0.000000 41 H 4.517949 6.285420 4.772614 2.499322 4.300204 42 H 6.420321 7.186802 4.508976 5.358833 4.694183 43 H 6.815407 5.592005 6.667464 8.346798 9.353475 44 H 7.264905 8.338174 3.664636 4.667076 7.150655 45 H 8.008702 6.741410 7.463961 9.318894 11.187788 46 H 5.527905 4.924858 4.392534 6.023797 9.496666 47 H 9.741321 8.536296 8.827592 10.759999 13.291268 48 H 7.847303 7.205608 6.459361 8.091283 11.925100 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485038 7.610263 0.000000 44 H 5.812579 4.167134 9.292798 0.000000 45 H 11.663403 9.204419 2.256681 10.073492 0.000000 46 H 8.488668 7.991900 4.794809 7.426750 4.297771 47 H 13.212220 11.095234 4.704868 11.240230 2.452711 48 H 10.531494 10.134536 6.345769 8.960592 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595239 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798182251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1633 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1627 862. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000641 -0.000003086 -0.000002174 2 9 0.000000397 -0.000002217 -0.000000440 3 9 -0.000000333 0.000001472 0.000000229 4 8 -0.000000331 0.000001526 0.000000622 5 7 -0.000000058 -0.000000876 0.000003066 6 7 0.000000006 -0.000000409 -0.000001448 7 7 -0.000000040 0.000000268 0.000003802 8 7 0.000000091 -0.000001004 0.000005415 9 7 -0.000000438 0.000002192 -0.000000545 10 6 -0.000000046 0.000000070 0.000000275 11 6 0.000000143 -0.000000399 -0.000001563 12 6 0.000000216 -0.000001225 0.000001306 13 6 -0.000000154 0.000000426 0.000000191 14 6 -0.000000157 0.000001078 -0.000002717 15 6 0.000000089 -0.000000946 -0.000001660 16 6 0.000000198 -0.000000648 -0.000000317 17 6 -0.000000282 0.000001990 0.000000657 18 6 0.000000356 -0.000001150 -0.000001502 19 6 0.000000014 -0.000000389 -0.000000180 20 6 -0.000000433 0.000002355 0.000000542 21 6 0.000000308 -0.000001808 0.000003834 22 6 0.000000551 -0.000002779 -0.000001925 23 6 -0.000000144 0.000001125 0.000000375 24 6 0.000000135 -0.000000507 -0.000001445 25 6 -0.000000286 0.000000323 0.000005156 26 6 0.000000295 -0.000001383 -0.000001703 27 6 -0.000000170 0.000001101 -0.000000865 28 6 0.000000141 -0.000000708 -0.000001501 29 6 -0.000000322 0.000001829 -0.000000682 30 6 -0.000000169 0.000000883 -0.000000910 31 6 -0.000000135 0.000001679 -0.000000822 32 1 0.000000329 -0.000001331 -0.000001981 33 1 0.000000186 -0.000001411 0.000001419 34 1 0.000000403 -0.000002375 0.000000948 35 1 -0.000000300 0.000001994 -0.000002387 36 1 -0.000000206 0.000001543 -0.000002736 37 1 -0.000000020 0.000000672 -0.000003989 38 1 -0.000000257 0.000001555 0.000001758 39 1 -0.000000539 0.000002909 0.000000788 40 1 0.000000266 -0.000001329 -0.000000377 41 1 -0.000000657 0.000003553 0.000000816 42 1 0.000000408 -0.000002854 0.000003562 43 1 0.000000730 -0.000003769 -0.000002176 44 1 -0.000000366 0.000001250 0.000006057 45 1 0.000000492 -0.000002649 -0.000002033 46 1 -0.000000308 0.000001802 -0.000000738 47 1 0.000000283 -0.000001398 -0.000001672 48 1 -0.000000526 0.000003054 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001650 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 0.000000044 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= -9.09D-13 DEPred=-1.37D-11 R= 6.62D-02 Trust test= 6.62D-02 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.15257167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33833 0.66167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 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-3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D99 -0.00204 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 0.00000 3.13795 D101 -3.13771 -0.00000 0.00000 0.00000 0.00000 -3.13771 D102 0.00960 0.00000 0.00001 0.00000 0.00001 0.00961 D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D104 -3.13254 0.00000 0.00001 -0.00000 0.00001 -3.13253 D105 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D106 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00264 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D108 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D111 3.13422 -0.00000 -0.00001 0.00000 -0.00001 3.13421 D112 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D113 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00038 D114 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.887144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716895 2.570070 2 9 0 -3.569140 -1.124051 1.740372 3 9 0 -7.011479 -1.113595 -1.428640 4 8 0 -0.871652 0.275440 -1.264321 5 7 0 -2.122062 2.042584 0.714932 6 7 0 1.547886 -1.021102 0.236547 7 7 0 -1.813698 2.737684 -0.402152 8 7 0 -3.474236 3.765180 0.724610 9 7 0 8.648129 0.957604 -1.666374 10 6 0 -1.559276 -0.214788 -0.140722 11 6 0 -0.888225 -1.566561 0.262673 12 6 0 -1.431725 0.804088 1.016679 13 6 0 -3.037260 -0.461098 -0.474549 14 6 0 -0.806524 -2.523760 -0.929627 15 6 0 0.476514 -1.386723 0.873043 16 6 0 -3.968857 -0.899539 0.467972 17 6 0 -3.518357 -0.256796 -1.770155 18 6 0 2.650205 -0.972070 1.061015 19 6 0 -5.304776 -1.125909 0.179655 20 6 0 -4.850682 -0.470451 -2.111012 21 6 0 -3.113219 2.666944 1.370256 22 6 0 2.403005 -1.318251 2.367218 23 6 0 -5.723126 -0.901911 -1.123823 24 6 0 3.945437 -0.566072 0.496040 25 6 0 -2.654853 3.758622 -0.352599 26 6 0 5.122836 -0.581188 1.259923 27 6 0 4.015317 -0.150175 -0.842174 28 6 0 6.332337 -0.190393 0.709821 29 6 0 5.219931 0.242350 -1.403898 30 6 0 6.388326 0.225273 -0.629185 31 6 0 7.633874 0.628835 -1.201108 32 1 0 -1.530542 -2.010862 1.029087 33 1 0 -0.372752 1.027406 1.169508 34 1 0 -1.852046 0.410570 1.942025 35 1 0 -0.151251 -2.114458 -1.699847 36 1 0 -1.797564 -2.688144 -1.360260 37 1 0 -0.407133 -3.488994 -0.607533 38 1 0 -1.065084 1.231409 -1.326226 39 1 0 -2.813445 0.072273 -2.525209 40 1 0 -5.990429 -1.464575 0.947121 41 1 0 -5.210742 -0.308463 -3.120710 42 1 0 -3.527638 2.296573 2.297601 43 1 0 3.086166 -1.357608 3.203580 44 1 0 -2.668027 4.520425 -1.120082 45 1 0 5.101826 -0.905811 2.294935 46 1 0 3.106841 -0.138711 -1.433660 47 1 0 7.236260 -0.206914 1.309269 48 1 0 5.262437 0.563425 -2.439307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081768 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334421 8.720328 3.128545 4.804534 7 N 5.937196 4.752367 6.550035 2.773704 1.351343 8 N 7.162656 4.994533 6.399298 4.786186 2.189932 9 N 9.353060 12.853050 15.797775 9.552656 11.083538 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968164 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089025 6.382714 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836209 6.109232 4.205343 1.342262 22 C 1.712383 6.008092 10.152976 5.143083 5.873797 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637315 11.138141 5.197246 6.608143 25 C 7.079321 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722155 12.439992 6.560450 7.724619 27 C 4.975927 8.071058 11.084329 4.923599 6.700761 28 C 6.078851 9.998650 13.545580 7.484096 8.744317 29 C 6.293704 9.434048 12.306363 6.093272 7.850805 30 C 6.767361 10.324079 13.490236 7.287880 8.805452 31 C 8.192129 11.714626 14.750396 8.513100 10.042320 32 H 2.768075 2.334148 6.073399 3.304698 4.108407 33 H 3.279252 3.895067 7.443584 2.595742 2.072996 34 H 3.419292 2.311740 6.348559 3.355605 2.059644 35 H 4.382080 4.949544 6.938156 2.533826 5.195792 36 H 4.783436 3.898562 5.446906 3.106340 5.176051 37 H 3.817933 4.593898 7.066407 3.849430 5.940391 38 H 5.212332 4.606790 6.392897 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937721 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465962 6.136062 4.881242 2.131899 43 H 2.446990 6.818257 11.112129 6.188159 6.699277 44 H 8.012788 6.391738 7.120601 4.611688 3.131301 45 H 4.435237 8.691423 12.674397 7.053091 7.960779 46 H 4.906617 7.457487 10.165177 4.003574 6.059367 47 H 6.777928 10.852818 14.536721 8.520227 9.643219 48 H 7.117244 9.915345 12.429113 6.252246 8.165045 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687225 12.670873 0.000000 10 C 3.232171 2.974924 4.500668 10.387167 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580224 2.428534 3.609047 10.431960 1.547241 13 C 4.673630 3.425574 4.414789 11.831377 1.535104 14 C 3.026746 5.382883 7.028795 10.102137 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697884 12.930304 2.577881 17 C 5.502530 3.707318 4.733085 12.227384 2.548493 18 C 1.377410 5.985780 7.750063 6.865668 4.442677 19 C 6.853700 5.239607 5.250772 14.227875 3.868017 20 C 6.837830 4.736624 5.279766 13.581419 3.844575 21 C 6.050858 2.198907 1.324127 12.266715 3.605853 22 C 2.315013 6.473067 7.942379 7.775022 4.817371 23 C 7.398136 5.389906 5.500540 14.501211 4.333159 24 C 2.454107 6.699940 8.594390 5.395640 5.552543 25 C 6.391860 1.323749 1.353444 11.718751 4.127126 26 C 3.744475 7.867205 9.648167 4.833093 6.837154 27 C 2.830260 6.520029 8.595245 4.834193 5.618924 28 C 4.879041 8.727428 10.574292 3.510996 7.937353 29 C 4.215601 7.530081 9.619221 3.511841 6.911023 30 C 5.072751 8.581198 10.565692 2.592061 7.974750 31 C 6.467488 9.712991 11.701930 1.163303 9.292477 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958995 2.733403 4.160834 9.456395 2.160460 34 H 4.064219 3.303346 3.920077 11.116360 2.194224 35 H 2.798592 5.290655 7.175679 9.320289 2.832341 36 H 4.064586 5.509795 6.985936 11.067868 2.767949 37 H 3.259610 6.386871 7.987788 10.143528 3.502252 38 H 3.787305 1.919166 4.053385 9.723024 1.934201 39 H 5.276740 3.551237 4.963419 11.527754 2.709451 40 H 7.584707 6.076562 5.807846 15.066011 4.730802 41 H 7.580111 5.311260 5.864854 13.992367 4.714054 42 H 6.404362 3.228132 2.152663 12.874597 4.015819 43 H 3.358992 7.333580 8.684879 7.746748 5.836996 44 H 7.093863 2.103204 2.150176 11.876343 4.960919 45 H 4.108618 8.268846 9.891052 5.633875 7.126024 46 H 2.449194 5.792182 7.950414 5.653489 4.842534 47 H 5.845616 9.669610 11.438273 3.493412 8.914258 48 H 4.844463 7.677831 9.828076 3.495099 7.240503 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451837 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747305 4.805848 2.442662 4.686893 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437428 22 C 3.914456 4.586222 6.197324 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180837 6.531313 24 C 4.941633 5.573354 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703762 8.343259 6.612490 4.731477 27 C 5.222218 5.834057 7.068993 5.375101 4.122396 28 C 7.364122 7.833506 9.448034 7.687375 5.979006 29 C 6.584770 7.100652 8.339048 6.647892 5.508026 30 C 7.546806 8.012309 9.451808 7.708004 6.309100 31 C 8.921244 9.334580 10.751230 9.014038 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092490 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359827 6.873498 8.608863 6.922728 4.862774 46 H 4.569120 5.243245 6.226862 4.610525 3.714436 47 H 8.303689 8.731649 10.430332 8.664110 6.875784 48 H 7.047566 7.537477 8.590395 6.974392 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824830 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777041 4.309824 6.823131 4.539404 4.998125 22 C 6.662062 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806377 1.470258 9.272539 9.174834 25 C 4.909013 4.344961 7.247165 5.582476 5.079246 26 C 9.131671 9.162795 2.511226 10.497562 10.528368 27 C 8.125581 7.591361 2.482171 9.426576 8.962057 28 C 10.328406 10.158290 3.780536 11.686688 11.536700 29 C 9.446779 8.760192 3.762194 10.730761 10.120541 30 C 10.475695 9.983816 4.273635 11.798668 11.357603 31 C 11.821384 11.201804 5.702373 13.129902 12.565847 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139714 4.492841 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791464 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355003 3.006758 5.346974 4.136720 3.847508 37 H 4.532974 4.634491 4.297240 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802751 7.097811 4.399693 5.370543 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795696 4.895661 7.950363 6.365757 5.536675 45 H 9.252844 9.552682 2.745432 10.621687 10.892857 46 H 7.366177 6.634789 2.669534 8.621639 7.993187 47 H 11.257981 11.186917 4.656070 12.625299 12.564312 48 H 9.788224 8.844370 4.629661 11.017206 10.171129 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812892 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936435 0.000000 26 C 8.854103 3.027680 11.109455 1.403571 9.051333 27 C 7.977910 3.776791 9.771474 1.403093 7.746584 28 C 9.890353 4.411200 12.214855 2.425722 9.873857 29 C 9.111311 4.959019 11.006283 2.426447 8.688016 30 C 10.011937 5.219548 12.173844 2.803580 9.712886 31 C 11.236807 6.624658 13.444650 4.232337 10.787653 32 H 4.950064 4.212255 4.841751 5.688401 6.038217 33 H 3.199773 3.826414 6.132546 4.651827 3.870960 34 H 2.647395 4.612490 5.109529 6.054380 4.137541 35 H 6.407855 4.868181 5.731306 4.899212 6.525042 36 H 6.153343 5.780612 4.319324 6.397742 6.581118 37 H 7.009288 4.632294 5.934588 5.357818 7.592442 38 H 3.677857 5.671855 5.127316 5.626448 3.140401 39 H 4.690078 7.285654 3.373301 7.430877 4.281887 40 H 5.052408 8.513978 2.162603 9.986602 6.332229 41 H 5.781127 9.439607 2.145291 9.847988 5.544023 42 H 1.081150 6.945813 5.172679 8.202878 3.150063 43 H 7.615148 1.080629 9.825360 2.948839 8.472397 44 H 3.136140 8.483322 6.223775 8.498365 1.081456 45 H 9.005919 2.731111 11.351983 2.165336 9.430400 46 H 7.377182 4.041458 8.868303 2.147003 7.039533 47 H 10.741252 5.070964 13.204114 3.408790 10.785240 48 H 9.438707 5.900826 11.160659 3.409767 8.789035 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520988 8.393964 33 H 5.726888 4.968774 6.830269 6.206193 7.042080 34 H 7.077981 6.518600 8.298410 7.825366 8.634187 35 H 6.239162 4.685542 7.179515 5.872966 7.027569 36 H 7.693930 6.363905 8.753244 7.604929 8.719591 37 H 6.520988 5.546245 7.618178 6.798601 7.744321 38 H 6.947232 5.287113 7.803131 6.362836 7.553245 39 H 8.816961 7.036625 9.704625 8.113039 9.396325 40 H 11.152707 10.249107 12.390739 11.580719 12.592613 41 H 11.227072 9.504575 12.162630 10.585357 11.875645 42 H 9.175456 8.528830 10.291995 9.718070 10.544321 43 H 2.920387 4.323118 4.256625 5.323690 5.300931 44 H 9.611890 8.158360 10.322156 8.977881 10.035280 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359710 3.254422 0.000000 34 H 9.995479 2.607710 1.779207 0.000000 35 H 8.269375 3.059453 4.260701 4.746757 0.000000 36 H 9.998985 2.497797 4.715413 4.528805 1.776171 37 H 9.053543 2.474963 4.853547 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460426 3.488483 39 H 10.545591 4.314894 4.529922 4.582021 3.542640 40 H 13.950588 4.493968 6.149611 4.651045 6.443973 41 H 13.021043 5.801970 6.602777 6.117936 5.556881 42 H 11.815315 4.914419 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667961 5.394804 5.924297 44 H 11.012729 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841916 5.913960 7.086165 6.709242 46 H 4.597525 5.574531 4.499321 6.023912 3.819633 47 H 2.675550 8.954861 7.709744 9.131208 8.201757 48 H 2.676029 8.049923 6.707771 8.356752 6.084889 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163704 4.706426 2.416180 0.000000 40 H 4.939761 6.139089 6.057677 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420319 7.186803 4.508976 5.358832 4.694185 43 H 6.815408 5.592005 6.667460 8.346796 9.353482 44 H 7.264906 8.338173 3.664634 4.667074 7.150658 45 H 8.008667 6.741349 7.464000 9.318904 11.187804 46 H 5.527946 4.924926 4.392464 6.023769 9.496650 47 H 9.741297 8.536254 8.827622 10.760007 13.291281 48 H 7.847335 7.205659 6.459310 8.091260 11.925086 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485039 7.610272 0.000000 44 H 5.812579 4.167134 9.292796 0.000000 45 H 11.663409 9.204506 2.256689 10.073579 0.000000 46 H 8.488648 7.991823 4.794804 7.426640 4.297770 47 H 13.212225 11.095303 4.704869 11.240301 2.452713 48 H 10.531476 10.134472 6.345763 8.960495 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798036478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1277 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000618 -0.000003063 -0.000002144 2 9 0.000000381 -0.000002199 -0.000000541 3 9 -0.000000318 0.000001470 0.000000241 4 8 -0.000000282 0.000001472 0.000000645 5 7 0.000000039 -0.000000869 0.000002984 6 7 -0.000000029 -0.000000282 -0.000001464 7 7 -0.000000170 0.000000385 0.000003820 8 7 -0.000000021 -0.000000988 0.000005413 9 7 -0.000000414 0.000002200 -0.000000556 10 6 -0.000000056 0.000000101 0.000000166 11 6 0.000000125 -0.000000375 -0.000001570 12 6 0.000000193 -0.000001283 0.000001369 13 6 -0.000000135 0.000000437 0.000000191 14 6 -0.000000124 0.000001067 -0.000002743 15 6 0.000000209 -0.000001045 -0.000001655 16 6 0.000000218 -0.000000682 -0.000000122 17 6 -0.000000320 0.000001985 0.000000606 18 6 0.000000290 -0.000001220 -0.000001582 19 6 0.000000083 -0.000000401 -0.000000087 20 6 -0.000000405 0.000002369 0.000000535 21 6 0.000000272 -0.000001821 0.000003949 22 6 0.000000517 -0.000002799 -0.000001908 23 6 -0.000000207 0.000001149 0.000000240 24 6 0.000000160 -0.000000499 -0.000001384 25 6 -0.000000102 0.000000287 0.000005072 26 6 0.000000311 -0.000001372 -0.000001646 27 6 -0.000000170 0.000001096 -0.000000958 28 6 0.000000140 -0.000000677 -0.000001463 29 6 -0.000000260 0.000001799 -0.000000714 30 6 -0.000000151 0.000000907 -0.000000974 31 6 -0.000000232 0.000001644 -0.000000773 32 1 0.000000290 -0.000001298 -0.000001978 33 1 0.000000212 -0.000001432 0.000001417 34 1 0.000000406 -0.000002389 0.000000974 35 1 -0.000000303 0.000001992 -0.000002383 36 1 -0.000000195 0.000001548 -0.000002721 37 1 -0.000000025 0.000000688 -0.000003980 38 1 -0.000000305 0.000001515 0.000001788 39 1 -0.000000544 0.000002909 0.000000790 40 1 0.000000236 -0.000001334 -0.000000374 41 1 -0.000000655 0.000003552 0.000000832 42 1 0.000000425 -0.000002856 0.000003571 43 1 0.000000722 -0.000003763 -0.000002168 44 1 -0.000000375 0.000001260 0.000006060 45 1 0.000000508 -0.000002613 -0.000002057 46 1 -0.000000314 0.000001771 -0.000000726 47 1 0.000000284 -0.000001376 -0.000001665 48 1 -0.000000532 0.000003032 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 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 0.000000087 RMS 0.000000020 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= 8.19D-12 DEPred=-2.89D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.33389993D-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: 0.72066 0.27934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 -0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 0.00000 2.19277 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 -0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 -0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 0.00000 -0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 0.00000 1.92304 A58 2.10607 0.00000 -0.00000 0.00000 -0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 0.00000 2.25407 A60 2.06910 0.00000 -0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12573 A64 2.08544 -0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 -0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 -0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 0.00000 2.10155 A71 2.07173 0.00000 -0.00000 0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 -0.00000 0.00000 2.11042 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.110585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716887 2.570070 2 9 0 -3.569142 -1.124059 1.740368 3 9 0 -7.011475 -1.113597 -1.428649 4 8 0 -0.871652 0.275449 -1.264315 5 7 0 -2.122069 2.042584 0.714941 6 7 0 1.547887 -1.021100 0.236546 7 7 0 -1.813704 2.737689 -0.402139 8 7 0 -3.474248 3.765175 0.724622 9 7 0 8.648135 0.957583 -1.666382 10 6 0 -1.559277 -0.214785 -0.140719 11 6 0 -0.888224 -1.566558 0.262671 12 6 0 -1.431729 0.804089 1.016685 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806522 -2.523753 -0.929631 15 6 0 0.476515 -1.386719 0.873042 16 6 0 -3.968857 -0.899543 0.467968 17 6 0 -3.518355 -0.256790 -1.770156 18 6 0 2.650206 -0.972066 1.061015 19 6 0 -5.304776 -1.125915 0.179648 20 6 0 -4.850679 -0.470446 -2.111016 21 6 0 -3.113230 2.666938 1.370265 22 6 0 2.403005 -1.318244 2.367219 23 6 0 -5.723123 -0.901912 -1.123830 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654862 3.758624 -0.352584 26 6 0 5.122834 -0.581165 1.259928 27 6 0 4.015325 -0.150202 -0.842184 28 6 0 6.332336 -0.190376 0.709824 29 6 0 5.219939 0.242319 -1.403909 30 6 0 6.388330 0.225263 -0.629190 31 6 0 7.633879 0.628819 -1.201115 32 1 0 -1.530539 -2.010861 1.029084 33 1 0 -0.372758 1.027408 1.169517 34 1 0 -1.852051 0.410566 1.942029 35 1 0 -0.151249 -2.114448 -1.699850 36 1 0 -1.797561 -2.688138 -1.360263 37 1 0 -0.407128 -3.488987 -0.607539 38 1 0 -1.065086 1.231418 -1.326217 39 1 0 -2.813443 0.072284 -2.525208 40 1 0 -5.990429 -1.464584 0.947111 41 1 0 -5.210738 -0.308455 -3.120714 42 1 0 -3.527650 2.296562 2.297607 43 1 0 3.086166 -1.357601 3.203581 44 1 0 -2.668036 4.520430 -1.120064 45 1 0 5.101821 -0.905765 2.294947 46 1 0 3.106852 -0.138754 -1.433675 47 1 0 7.236256 -0.206880 1.309277 48 1 0 5.262449 0.563372 -2.439325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081763 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128545 4.804540 7 N 5.937189 4.752368 6.550035 2.773705 1.351343 8 N 7.162650 4.994532 6.399295 4.786185 2.189932 9 N 9.353060 12.853056 15.797776 9.552660 11.083557 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678121 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655307 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965111 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143080 5.873796 23 C 7.497422 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637319 11.138141 5.197247 6.608151 25 C 7.079315 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722156 12.439992 6.560446 7.724616 27 C 4.975928 8.071066 11.084331 4.923608 6.700787 28 C 6.078851 9.998653 13.545579 7.484094 8.744318 29 C 6.293705 9.434056 12.306365 6.093280 7.850832 30 C 6.767361 10.324085 13.490236 7.287883 8.805467 31 C 8.192130 11.714632 14.750397 8.513103 10.042337 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595742 2.072995 34 H 3.419288 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949542 6.938152 2.533827 5.195793 36 H 4.783438 3.898558 5.446903 3.106342 5.176051 37 H 3.817938 4.593897 7.066406 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872045 3.465961 6.136059 4.881241 2.131899 43 H 2.446990 6.818259 11.112131 6.188155 6.699276 44 H 8.012782 6.391739 7.120601 4.611688 3.131301 45 H 4.435238 8.691421 12.674396 7.053084 7.960764 46 H 4.906617 7.457498 10.165180 4.003591 6.059406 47 H 6.777928 10.852819 14.536720 8.520222 9.643213 48 H 7.117245 9.915355 12.429115 6.252259 8.165083 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687243 12.670898 0.000000 10 C 3.232173 2.974924 4.500668 10.387173 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431974 1.547241 13 C 4.673632 3.425574 4.414787 11.831380 1.535104 14 C 3.026744 5.382884 7.028794 10.102131 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930308 2.577881 17 C 5.502530 3.707319 4.733082 12.227386 2.548493 18 C 1.377410 5.985783 7.750068 6.865668 4.442678 19 C 6.853701 5.239608 5.250770 14.227878 3.868017 20 C 6.837830 4.736624 5.279763 13.581420 3.844575 21 C 6.050865 2.198907 1.324127 12.266737 3.605852 22 C 2.315013 6.473064 7.942378 7.775023 4.817370 23 C 7.398137 5.389907 5.500538 14.501213 4.333159 24 C 2.454108 6.699947 8.594400 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718773 4.127126 26 C 3.744475 7.867199 9.648163 4.833093 6.837153 27 C 2.830260 6.520055 8.595275 4.834194 5.618933 28 C 4.879041 8.727427 10.574294 3.510996 7.937353 29 C 4.215600 7.530109 9.619254 3.511841 6.911032 30 C 5.072752 8.581212 10.565711 2.592061 7.974754 31 C 6.467488 9.713008 11.701952 1.163303 9.292482 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959003 2.733402 4.160834 9.456411 2.160460 34 H 4.064224 3.303346 3.920077 11.116374 2.194224 35 H 2.798590 5.290656 7.175678 9.320283 2.832341 36 H 4.064584 5.509797 6.985934 11.067862 2.767949 37 H 3.259606 6.386872 7.987787 10.143517 3.502252 38 H 3.787307 1.919167 4.053385 9.723033 1.934201 39 H 5.276739 3.551237 4.963417 11.527754 2.709451 40 H 7.584708 6.076563 5.807844 15.066015 4.730802 41 H 7.580110 5.311260 5.864850 13.992366 4.714054 42 H 6.404369 3.228132 2.152663 12.874620 4.015818 43 H 3.358992 7.333576 8.684878 7.746749 5.836995 44 H 7.093868 2.103204 2.150176 11.876366 4.960919 45 H 4.108620 8.268827 9.891034 5.633875 7.126019 46 H 2.449193 5.792224 7.950458 5.653489 4.842548 47 H 5.845617 9.669601 11.438266 3.493412 8.914255 48 H 4.844462 7.677872 9.828122 3.495099 7.240515 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439256 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573361 7.050613 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703760 8.343258 6.612494 4.731477 27 C 5.222218 5.834077 7.068999 5.375090 4.122396 28 C 7.364123 7.833507 9.448034 7.687376 5.979006 29 C 6.584769 7.100673 8.339054 6.647881 5.508025 30 C 7.546806 8.012320 9.451811 7.707999 6.309100 31 C 8.921244 9.334593 10.751233 9.014033 7.719610 32 H 1.094241 2.816711 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712856 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465052 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359829 6.873487 8.608860 6.922738 4.862775 46 H 4.569118 5.243275 6.226871 4.610507 3.714436 47 H 8.303690 8.731645 10.430330 8.664114 6.875785 48 H 7.047564 7.537505 8.590403 6.974376 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823136 4.539403 4.998122 22 C 6.662063 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806377 1.470258 9.272541 9.174834 25 C 4.909013 4.344960 7.247168 5.582475 5.079245 26 C 9.131671 9.162793 2.511227 10.497562 10.528366 27 C 8.125587 7.591365 2.482171 9.426581 8.962060 28 C 10.328407 10.158288 3.780536 11.686689 11.536698 29 C 9.446785 8.760196 3.762195 10.730766 10.120543 30 C 10.475699 9.983816 4.273635 11.798671 11.357603 31 C 11.821388 11.201805 5.702373 13.129905 12.565847 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123379 4.791469 4.169900 5.118117 35 H 4.555168 3.846198 4.095798 5.573917 4.995642 36 H 3.355000 3.006758 5.346973 4.136716 3.847508 37 H 4.532973 4.634491 4.297238 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802748 7.097817 4.399690 5.370540 43 H 7.580682 8.340836 2.220200 8.922205 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536674 45 H 9.252842 9.552678 2.745432 10.621686 10.892854 46 H 7.366186 6.634796 2.669534 8.621646 7.993191 47 H 11.257981 11.186914 4.656071 12.625298 12.564309 48 H 9.788232 8.844375 4.629661 11.017212 10.171132 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812902 2.538933 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936443 0.000000 26 C 8.854101 3.027680 11.109454 1.403571 9.051327 27 C 7.977938 3.776792 9.771477 1.403093 7.746613 28 C 9.890356 4.411200 12.214855 2.425722 9.873857 29 C 9.111341 4.959020 11.006286 2.426447 8.688048 30 C 10.011955 5.219549 12.173845 2.803580 9.712903 31 C 11.236827 6.624659 13.444651 4.232337 10.787673 32 H 4.950063 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651836 3.870960 34 H 2.647395 4.612491 5.109530 6.054387 4.137541 35 H 6.407854 4.868183 5.731302 4.899210 6.525043 36 H 6.153341 5.780613 4.319322 6.397740 6.581119 37 H 7.009287 4.632295 5.934587 5.357813 7.592442 38 H 3.677857 5.671851 5.127316 5.626451 3.140402 39 H 4.690076 7.285652 3.373301 7.430876 4.281885 40 H 5.052407 8.513980 2.162603 9.986605 6.332229 41 H 5.781124 9.439606 2.145292 9.847987 5.544021 42 H 1.081150 6.945814 5.172676 8.202889 3.150063 43 H 7.615148 1.080629 9.825361 2.948840 8.472395 44 H 3.136140 8.483319 6.223774 8.498373 1.081456 45 H 9.005904 2.731111 11.351981 2.165337 9.430380 46 H 7.377222 4.041459 8.868307 2.147003 7.039578 47 H 10.741248 5.070964 13.204113 3.408790 10.785231 48 H 9.438748 5.900827 11.160662 3.409767 8.789081 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141686 8.077184 7.520986 8.393963 33 H 5.726885 4.968800 6.830271 6.206218 7.042094 34 H 7.077981 6.518619 8.298413 7.825385 8.634199 35 H 6.239166 4.685530 7.179517 5.872954 7.027564 36 H 7.693933 6.363896 8.753246 7.604919 8.719587 37 H 6.520992 5.546227 7.618179 6.798583 7.744312 38 H 6.947226 5.287129 7.803128 6.362852 7.553251 39 H 8.816957 7.036628 9.704622 8.113042 9.396325 40 H 11.152708 10.249111 12.390741 11.580724 12.592616 41 H 11.227070 9.504576 12.162628 10.585357 11.875644 42 H 9.175455 8.528857 10.291999 9.718100 10.544339 43 H 2.920387 4.323119 4.256625 5.323692 5.300932 44 H 9.611883 8.158390 10.322155 8.977915 10.035297 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359725 3.254421 0.000000 34 H 9.995492 2.607709 1.779207 0.000000 35 H 8.269370 3.059453 4.260703 4.746758 0.000000 36 H 9.998980 2.497796 4.715414 4.528805 1.776171 37 H 9.053533 2.474964 4.853548 4.877972 1.774253 38 H 8.720709 4.034410 2.598004 3.460426 3.488484 39 H 10.545591 4.314896 4.529922 4.582021 3.542639 40 H 13.950591 4.493969 6.149611 4.651046 6.443970 41 H 13.021042 5.801972 6.602776 6.117935 5.556878 42 H 11.815336 4.914417 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667959 5.394804 5.924298 44 H 11.012750 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841918 5.913946 7.086156 6.709252 46 H 4.597525 5.574528 4.499358 6.023939 3.819612 47 H 2.675550 8.954862 7.709740 9.131206 8.201762 48 H 2.676029 8.049921 6.707803 8.356777 6.084872 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163707 4.706427 2.416179 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772615 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358829 4.694182 43 H 6.815408 5.592007 6.667457 8.346794 9.353485 44 H 7.264907 8.338174 3.664635 4.667073 7.150658 45 H 8.008676 6.741363 7.463988 9.318899 11.187803 46 H 5.527930 4.924897 4.392491 6.023775 9.496657 47 H 9.741301 8.536260 8.827616 10.760002 13.291282 48 H 7.847320 7.205634 6.459334 8.091265 11.925092 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812578 4.167134 9.292793 0.000000 45 H 11.663405 9.204492 2.256687 10.073558 0.000000 46 H 8.488651 7.991861 4.794805 7.426687 4.297771 47 H 13.212221 11.095300 4.704869 11.240291 2.452713 48 H 10.531477 10.134511 6.345765 8.960544 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795676683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2799 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1286 574. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000591 -0.000003062 -0.000002123 2 9 0.000000414 -0.000002206 -0.000000470 3 9 -0.000000256 0.000001479 0.000000260 4 8 -0.000000273 0.000001469 0.000000613 5 7 0.000000101 -0.000000953 0.000003007 6 7 0.000000136 -0.000000230 -0.000001481 7 7 -0.000000176 0.000000364 0.000003762 8 7 0.000000046 -0.000000981 0.000005328 9 7 -0.000000319 0.000002236 -0.000000602 10 6 -0.000000028 0.000000096 0.000000183 11 6 0.000000092 -0.000000338 -0.000001587 12 6 0.000000178 -0.000001259 0.000001371 13 6 -0.000000083 0.000000454 0.000000195 14 6 -0.000000116 0.000001057 -0.000002737 15 6 0.000000204 -0.000001114 -0.000001579 16 6 0.000000090 -0.000000703 -0.000000152 17 6 -0.000000354 0.000001985 0.000000555 18 6 0.000000251 -0.000001225 -0.000001590 19 6 0.000000098 -0.000000390 -0.000000110 20 6 -0.000000448 0.000002351 0.000000567 21 6 0.000000242 -0.000001771 0.000003933 22 6 0.000000532 -0.000002793 -0.000001991 23 6 -0.000000212 0.000001153 0.000000236 24 6 0.000000111 -0.000000500 -0.000001425 25 6 -0.000000193 0.000000361 0.000005156 26 6 0.000000316 -0.000001388 -0.000001663 27 6 -0.000000152 0.000001115 -0.000000942 28 6 0.000000189 -0.000000663 -0.000001562 29 6 -0.000000217 0.000001810 -0.000000647 30 6 -0.000000069 0.000000938 -0.000001007 31 6 -0.000000506 0.000001553 -0.000000639 32 1 0.000000274 -0.000001295 -0.000001974 33 1 0.000000218 -0.000001437 0.000001411 34 1 0.000000406 -0.000002406 0.000000988 35 1 -0.000000294 0.000002003 -0.000002387 36 1 -0.000000209 0.000001547 -0.000002726 37 1 -0.000000025 0.000000688 -0.000003971 38 1 -0.000000308 0.000001524 0.000001809 39 1 -0.000000535 0.000002905 0.000000778 40 1 0.000000240 -0.000001327 -0.000000388 41 1 -0.000000646 0.000003551 0.000000834 42 1 0.000000418 -0.000002874 0.000003600 43 1 0.000000712 -0.000003759 -0.000002168 44 1 -0.000000364 0.000001230 0.000006067 45 1 0.000000509 -0.000002640 -0.000002047 46 1 -0.000000302 0.000001791 -0.000000704 47 1 0.000000262 -0.000001400 -0.000001671 48 1 -0.000000546 0.000003052 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000027 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= -3.68D-11 DEPred=-4.11D-12 R= 8.96D+00 Trust test= 8.96D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.46929915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35344 0.64656 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 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 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 0.000010 0.000004 NO Predicted change in Energy=-5.408599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716891 2.570070 2 9 0 -3.569141 -1.124054 1.740371 3 9 0 -7.011477 -1.113597 -1.428644 4 8 0 -0.871652 0.275444 -1.264318 5 7 0 -2.122065 2.042584 0.714936 6 7 0 1.547886 -1.021101 0.236547 7 7 0 -1.813700 2.737686 -0.402147 8 7 0 -3.474241 3.765178 0.724615 9 7 0 8.648132 0.957595 -1.666377 10 6 0 -1.559277 -0.214787 -0.140721 11 6 0 -0.888225 -1.566560 0.262672 12 6 0 -1.431727 0.804089 1.016682 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806523 -2.523757 -0.929628 15 6 0 0.476514 -1.386721 0.873043 16 6 0 -3.968857 -0.899541 0.467970 17 6 0 -3.518356 -0.256794 -1.770156 18 6 0 2.650205 -0.972068 1.061015 19 6 0 -5.304776 -1.125912 0.179652 20 6 0 -4.850681 -0.470449 -2.111014 21 6 0 -3.113224 2.666942 1.370260 22 6 0 2.403005 -1.318248 2.367219 23 6 0 -5.723125 -0.901911 -1.123826 24 6 0 3.945438 -0.566072 0.496039 25 6 0 -2.654857 3.758623 -0.352593 26 6 0 5.122836 -0.581180 1.259924 27 6 0 4.015320 -0.150185 -0.842177 28 6 0 6.332337 -0.190387 0.709821 29 6 0 5.219934 0.242339 -1.403902 30 6 0 6.388328 0.225269 -0.629187 31 6 0 7.633876 0.628828 -1.201111 32 1 0 -1.530541 -2.010861 1.029086 33 1 0 -0.372755 1.027407 1.169511 34 1 0 -1.852048 0.410569 1.942026 35 1 0 -0.151250 -2.114454 -1.699848 36 1 0 -1.797563 -2.688142 -1.360261 37 1 0 -0.407131 -3.488991 -0.607535 38 1 0 -1.065085 1.231413 -1.326222 39 1 0 -2.813444 0.072278 -2.525209 40 1 0 -5.990429 -1.464579 0.947117 41 1 0 -5.210740 -0.308460 -3.120712 42 1 0 -3.527643 2.296569 2.297603 43 1 0 3.086166 -1.357605 3.203581 44 1 0 -2.668031 4.520427 -1.120075 45 1 0 5.101824 -0.905794 2.294939 46 1 0 3.106845 -0.138726 -1.433666 47 1 0 7.236259 -0.206903 1.309271 48 1 0 5.262442 0.563405 -2.439314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334421 8.720328 3.128545 4.804536 7 N 5.937193 4.752367 6.550035 2.773704 1.351343 8 N 7.162653 4.994533 6.399297 4.786186 2.189932 9 N 9.353060 12.853052 15.797775 9.552658 11.083546 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678124 2.968164 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089024 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024675 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978304 4.400789 5.655304 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008092 10.152976 5.143082 5.873797 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637317 11.138141 5.197246 6.608146 25 C 7.079319 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722155 12.439992 6.560449 7.724619 27 C 4.975928 8.071061 11.084330 4.923602 6.700771 28 C 6.078851 9.998651 13.545579 7.484095 8.744318 29 C 6.293704 9.434051 12.306364 6.093275 7.850816 30 C 6.767361 10.324082 13.490236 7.287881 8.805458 31 C 8.192129 11.714628 14.750396 8.513101 10.042327 32 H 2.768075 2.334147 6.073400 3.304698 4.108407 33 H 3.279249 3.895067 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348559 3.355605 2.059644 35 H 4.382081 4.949543 6.938154 2.533827 5.195793 36 H 4.783437 3.898560 5.446904 3.106341 5.176051 37 H 3.817935 4.593897 7.066407 3.849430 5.940391 38 H 5.212330 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872047 3.465962 6.136061 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188157 6.699277 44 H 8.012786 6.391738 7.120601 4.611688 3.131301 45 H 4.435238 8.691423 12.674397 7.053089 7.960774 46 H 4.906617 7.457491 10.165178 4.003580 6.059382 47 H 6.777928 10.852819 14.536721 8.520225 9.643218 48 H 7.117244 9.915348 12.429114 6.252251 8.165059 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687232 12.670883 0.000000 10 C 3.232172 2.974924 4.500668 10.387170 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580227 2.428534 3.609047 10.431966 1.547241 13 C 4.673631 3.425574 4.414788 11.831378 1.535104 14 C 3.026745 5.382883 7.028794 10.102134 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316390 4.697884 12.930305 2.577881 17 C 5.502530 3.707319 4.733084 12.227385 2.548493 18 C 1.377410 5.985781 7.750065 6.865668 4.442678 19 C 6.853700 5.239608 5.250772 14.227876 3.868017 20 C 6.837830 4.736624 5.279765 13.581419 3.844575 21 C 6.050861 2.198907 1.324127 12.266724 3.605853 22 C 2.315013 6.473066 7.942379 7.775022 4.817371 23 C 7.398136 5.389906 5.500540 14.501212 4.333159 24 C 2.454108 6.699943 8.594394 5.395640 5.552545 25 C 6.391862 1.323749 1.353444 11.718760 4.127126 26 C 3.744475 7.867203 9.648166 4.833093 6.837154 27 C 2.830260 6.520039 8.595256 4.834193 5.618927 28 C 4.879041 8.727429 10.574294 3.510996 7.937353 29 C 4.215601 7.530092 9.619234 3.511841 6.911026 30 C 5.072751 8.581204 10.565699 2.592061 7.974752 31 C 6.467488 9.712998 11.701939 1.163303 9.292479 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958998 2.733403 4.160834 9.456402 2.160460 34 H 4.064221 3.303346 3.920077 11.116366 2.194224 35 H 2.798591 5.290656 7.175679 9.320286 2.832341 36 H 4.064585 5.509796 6.985935 11.067865 2.767949 37 H 3.259608 6.386872 7.987788 10.143523 3.502252 38 H 3.787306 1.919167 4.053386 9.723027 1.934201 39 H 5.276739 3.551237 4.963418 11.527754 2.709451 40 H 7.584707 6.076562 5.807845 15.066013 4.730802 41 H 7.580111 5.311260 5.864853 13.992366 4.714054 42 H 6.404365 3.228132 2.152663 12.874606 4.015818 43 H 3.358992 7.333578 8.684879 7.746748 5.836996 44 H 7.093865 2.103204 2.150176 11.876352 4.960919 45 H 4.108619 8.268840 9.891047 5.633875 7.126023 46 H 2.449194 5.792197 7.950430 5.653489 4.842539 47 H 5.845617 9.669608 11.438271 3.493412 8.914257 48 H 4.844462 7.677847 9.828093 3.495099 7.240508 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451839 5.913232 4.280114 2.220857 19 C 4.439256 4.407497 2.451854 4.839293 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586222 6.197324 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573357 7.050612 5.333498 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703762 8.343259 6.612491 4.731477 27 C 5.222218 5.834065 7.068995 5.375097 4.122396 28 C 7.364123 7.833507 9.448034 7.687375 5.979006 29 C 6.584769 7.100660 8.339050 6.647888 5.508026 30 C 7.546806 8.012314 9.451810 7.708002 6.309100 31 C 8.921244 9.334585 10.751231 9.014036 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129725 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092490 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940816 6.407422 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359828 6.873495 8.608862 6.922732 4.862774 46 H 4.569120 5.243256 6.226865 4.610518 3.714436 47 H 8.303690 8.731648 10.430331 8.664111 6.875784 48 H 7.047565 7.537488 8.590398 6.974386 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385299 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777040 4.309823 6.823133 4.539404 4.998124 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806377 1.470258 9.272539 9.174834 25 C 4.909013 4.344961 7.247166 5.582476 5.079245 26 C 9.131671 9.162795 2.511226 10.497562 10.528367 27 C 8.125583 7.591363 2.482171 9.426578 8.962058 28 C 10.328406 10.158290 3.780536 11.686688 11.536699 29 C 9.446781 8.760193 3.762194 10.730763 10.120541 30 C 10.475697 9.983816 4.273635 11.798669 11.357603 31 C 11.821385 11.201804 5.702373 13.129903 12.565846 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139714 4.492841 3.626012 5.471877 5.749543 34 H 2.893114 4.123379 4.791467 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573918 4.995644 36 H 3.355002 3.006758 5.346974 4.136718 3.847508 37 H 4.532974 4.634491 4.297239 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709089 4.802750 7.097813 4.399692 5.370542 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795696 4.895661 7.950365 6.365757 5.536675 45 H 9.252843 9.552681 2.745432 10.621687 10.892856 46 H 7.366180 6.634791 2.669534 8.621641 7.993188 47 H 11.257981 11.186916 4.656071 12.625299 12.564311 48 H 9.788226 8.844371 4.629661 11.017208 10.171130 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076294 8.854079 0.000000 24 C 7.812896 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632907 7.936439 0.000000 26 C 8.854103 3.027680 11.109455 1.403571 9.051332 27 C 7.977921 3.776792 9.771475 1.403093 7.746595 28 C 9.890355 4.411200 12.214855 2.425722 9.873857 29 C 9.111322 4.959019 11.006284 2.426447 8.688028 30 C 10.011945 5.219549 12.173844 2.803580 9.712893 31 C 11.236815 6.624658 13.444650 4.232337 10.787661 32 H 4.950063 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651831 3.870960 34 H 2.647395 4.612491 5.109530 6.054383 4.137541 35 H 6.407855 4.868182 5.731304 4.899211 6.525042 36 H 6.153343 5.780613 4.319323 6.397742 6.581118 37 H 7.009288 4.632294 5.934587 5.357816 7.592442 38 H 3.677857 5.671853 5.127316 5.626449 3.140401 39 H 4.690077 7.285654 3.373301 7.430876 4.281886 40 H 5.052408 8.513979 2.162603 9.986603 6.332229 41 H 5.781126 9.439606 2.145292 9.847987 5.544022 42 H 1.081150 6.945814 5.172678 8.202883 3.150063 43 H 7.615148 1.080629 9.825360 2.948840 8.472397 44 H 3.136140 8.483321 6.223775 8.498368 1.081456 45 H 9.005914 2.731111 11.351982 2.165336 9.430394 46 H 7.377197 4.041458 8.868304 2.147003 7.039550 47 H 10.741252 5.070965 13.204114 3.408790 10.785238 48 H 9.438723 5.900826 11.160660 3.409767 8.789052 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520987 8.393964 33 H 5.726887 4.968784 6.830270 6.206203 7.042086 34 H 7.077982 6.518607 8.298411 7.825373 8.634192 35 H 6.239164 4.685538 7.179515 5.872961 7.027567 36 H 7.693931 6.363902 8.753245 7.604925 8.719589 37 H 6.520989 5.546238 7.618178 6.798594 7.744317 38 H 6.947230 5.287119 7.803130 6.362842 7.553247 39 H 8.816960 7.036626 9.704624 8.113040 9.396324 40 H 11.152708 10.249108 12.390740 11.580721 12.592614 41 H 11.227071 9.504576 12.162629 10.585357 11.875645 42 H 9.175456 8.528840 10.291997 9.718082 10.544329 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611888 8.158371 10.322156 8.977894 10.035287 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359716 3.254422 0.000000 34 H 9.995484 2.607710 1.779207 0.000000 35 H 8.269373 3.059453 4.260702 4.746757 0.000000 36 H 9.998983 2.497796 4.715414 4.528805 1.776171 37 H 9.053539 2.474963 4.853547 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488483 39 H 10.545591 4.314895 4.529922 4.582021 3.542639 40 H 13.950589 4.493968 6.149611 4.651045 6.443972 41 H 13.021042 5.801970 6.602777 6.117936 5.556879 42 H 11.815324 4.914418 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667960 5.394804 5.924297 44 H 11.012738 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841917 5.913956 7.086163 6.709246 46 H 4.597525 5.574530 4.499335 6.023923 3.819626 47 H 2.675549 8.954861 7.709743 9.131208 8.201758 48 H 2.676029 8.049923 6.707783 8.356761 6.084883 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939759 6.139088 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358831 4.694184 43 H 6.815408 5.592006 6.667459 8.346795 9.353483 44 H 7.264907 8.338174 3.664635 4.667074 7.150658 45 H 8.008670 6.741354 7.463996 9.318902 11.187804 46 H 5.527941 4.924916 4.392474 6.023771 9.496652 47 H 9.741298 8.536255 8.827620 10.760005 13.291282 48 H 7.847329 7.205649 6.459318 8.091262 11.925088 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812579 4.167134 9.292795 0.000000 45 H 11.663408 9.204501 2.256688 10.073572 0.000000 46 H 8.488649 7.991837 4.794804 7.426657 4.297771 47 H 13.212223 11.095303 4.704869 11.240299 2.452713 48 H 10.531476 10.134487 6.345764 8.960513 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797148414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3407 488. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.75D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000003069 -0.000002114 2 9 0.000000405 -0.000002214 -0.000000454 3 9 -0.000000260 0.000001479 0.000000257 4 8 -0.000000276 0.000001463 0.000000615 5 7 0.000000096 -0.000000950 0.000002997 6 7 0.000000080 -0.000000270 -0.000001452 7 7 -0.000000163 0.000000391 0.000003782 8 7 0.000000039 -0.000000981 0.000005327 9 7 -0.000000373 0.000002215 -0.000000576 10 6 -0.000000025 0.000000094 0.000000197 11 6 0.000000106 -0.000000360 -0.000001567 12 6 0.000000196 -0.000001274 0.000001369 13 6 -0.000000089 0.000000454 0.000000182 14 6 -0.000000123 0.000001063 -0.000002732 15 6 0.000000216 -0.000001059 -0.000001637 16 6 0.000000116 -0.000000691 -0.000000181 17 6 -0.000000349 0.000001986 0.000000563 18 6 0.000000268 -0.000001212 -0.000001598 19 6 0.000000071 -0.000000395 -0.000000120 20 6 -0.000000430 0.000002355 0.000000567 21 6 0.000000237 -0.000001768 0.000003933 22 6 0.000000531 -0.000002784 -0.000001978 23 6 -0.000000213 0.000001146 0.000000249 24 6 0.000000112 -0.000000503 -0.000001420 25 6 -0.000000190 0.000000338 0.000005152 26 6 0.000000303 -0.000001382 -0.000001668 27 6 -0.000000175 0.000001103 -0.000000926 28 6 0.000000161 -0.000000693 -0.000001464 29 6 -0.000000312 0.000001801 -0.000000697 30 6 -0.000000139 0.000000905 -0.000000957 31 6 -0.000000264 0.000001633 -0.000000755 32 1 0.000000283 -0.000001299 -0.000001980 33 1 0.000000211 -0.000001435 0.000001412 34 1 0.000000404 -0.000002394 0.000000982 35 1 -0.000000293 0.000002001 -0.000002390 36 1 -0.000000208 0.000001545 -0.000002728 37 1 -0.000000024 0.000000686 -0.000003977 38 1 -0.000000312 0.000001526 0.000001801 39 1 -0.000000537 0.000002911 0.000000785 40 1 0.000000245 -0.000001330 -0.000000383 41 1 -0.000000650 0.000003552 0.000000834 42 1 0.000000415 -0.000002872 0.000003596 43 1 0.000000722 -0.000003762 -0.000002165 44 1 -0.000000366 0.000001232 0.000006074 45 1 0.000000507 -0.000002621 -0.000002044 46 1 -0.000000295 0.000001776 -0.000000710 47 1 0.000000278 -0.000001380 -0.000001669 48 1 -0.000000530 0.000003040 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 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 0.000000030 RMS 0.000000005 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 6.46D-11 DEPred=-5.41D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.28752486D-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= 5.38259592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 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2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 -0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13490 0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 -0.00000 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-0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 0.00000 -0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 0.00000 0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 -0.00000 0.00000 -0.00000 -0.00000 -0.88932 D39 1.15858 -0.00000 0.00000 0.00000 0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 -0.00000 -0.00000 1.93368 D64 -1.23942 -0.00000 0.00000 -0.00000 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0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13772 -0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06631 0.00000 0.00000 0.00001 0.00001 -3.06630 D90 0.07583 0.00000 0.00000 0.00001 0.00001 0.07584 D91 0.07832 0.00000 0.00000 0.00001 0.00001 0.07833 D92 -3.06273 0.00000 0.00000 0.00001 0.00001 -3.06272 D93 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13771 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0.00000 0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.703796D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716883 2.570073 2 9 0 -3.569143 -1.124055 1.740370 3 9 0 -7.011475 -1.113601 -1.428649 4 8 0 -0.871651 0.275446 -1.264315 5 7 0 -2.122069 2.042585 0.714937 6 7 0 1.547887 -1.021100 0.236548 7 7 0 -1.813703 2.737688 -0.402144 8 7 0 -3.474247 3.765177 0.724614 9 7 0 8.648133 0.957587 -1.666382 10 6 0 -1.559277 -0.214785 -0.140719 11 6 0 -0.888224 -1.566558 0.262675 12 6 0 -1.431730 0.804090 1.016684 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806522 -2.523756 -0.929625 15 6 0 0.476515 -1.386718 0.873045 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518354 -0.256794 -1.770156 18 6 0 2.650206 -0.972066 1.061016 19 6 0 -5.304776 -1.125915 0.179649 20 6 0 -4.850678 -0.470450 -2.111016 21 6 0 -3.113230 2.666941 1.370259 22 6 0 2.403006 -1.318241 2.367221 23 6 0 -5.723123 -0.901914 -1.123830 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654861 3.758623 -0.352592 26 6 0 5.122838 -0.581188 1.259921 27 6 0 4.015320 -0.150179 -0.842176 28 6 0 6.332340 -0.190397 0.709817 29 6 0 5.219934 0.242342 -1.403902 30 6 0 6.388329 0.225265 -0.629190 31 6 0 7.633878 0.628822 -1.201115 32 1 0 -1.530540 -2.010859 1.029089 33 1 0 -0.372758 1.027410 1.169515 34 1 0 -1.852052 0.410570 1.942028 35 1 0 -0.151250 -2.114453 -1.699845 36 1 0 -1.797562 -2.688141 -1.360257 37 1 0 -0.407129 -3.488989 -0.607531 38 1 0 -1.065085 1.231415 -1.326219 39 1 0 -2.813442 0.072279 -2.525208 40 1 0 -5.990429 -1.464583 0.947112 41 1 0 -5.210736 -0.308461 -3.120715 42 1 0 -3.527651 2.296567 2.297602 43 1 0 3.086167 -1.357595 3.203583 44 1 0 -2.668034 4.520428 -1.120074 45 1 0 5.101828 -0.905807 2.294935 46 1 0 3.106843 -0.138715 -1.433663 47 1 0 7.236263 -0.206918 1.309265 48 1 0 5.262440 0.563413 -2.439312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128544 4.804539 7 N 5.937190 4.752368 6.550036 2.773704 1.351343 8 N 7.162652 4.994533 6.399296 4.786185 2.189932 9 N 9.353060 12.853055 15.797774 9.552658 11.083553 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258189 9.978304 4.400788 5.655307 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143080 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637320 11.138141 5.197245 6.608151 25 C 7.079316 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722160 12.439993 6.560449 7.724627 27 C 4.975927 8.071062 11.084328 4.923601 6.700773 28 C 6.078851 9.998656 13.545580 7.484096 8.744327 29 C 6.293704 9.434053 12.306362 6.093274 7.850819 30 C 6.767361 10.324085 13.490235 7.287882 8.805464 31 C 8.192129 11.714631 14.750395 8.513101 10.042334 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279246 3.895068 7.443584 2.595742 2.072995 34 H 3.419290 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949541 6.938151 2.533827 5.195793 36 H 4.783438 3.898558 5.446902 3.106343 5.176051 37 H 3.817937 4.593896 7.066406 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872047 3.465961 6.136059 4.881241 2.131899 43 H 2.446990 6.818261 11.112132 6.188155 6.699276 44 H 8.012783 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691428 12.674398 7.053090 7.960785 46 H 4.906617 7.457491 10.165175 4.003577 6.059379 47 H 6.777928 10.852824 14.536721 8.520226 9.643229 48 H 7.117244 9.915349 12.429111 6.252249 8.165060 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687239 12.670893 0.000000 10 C 3.232173 2.974924 4.500668 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431972 1.547241 13 C 4.673631 3.425574 4.414787 11.831379 1.535104 14 C 3.026743 5.382884 7.028794 10.102132 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930307 2.577881 17 C 5.502529 3.707319 4.733082 12.227384 2.548493 18 C 1.377410 5.985783 7.750069 6.865668 4.442678 19 C 6.853701 5.239609 5.250771 14.227877 3.868017 20 C 6.837829 4.736625 5.279763 13.581418 3.844575 21 C 6.050865 2.198907 1.324127 12.266733 3.605852 22 C 2.315013 6.473065 7.942380 7.775022 4.817370 23 C 7.398136 5.389907 5.500539 14.501211 4.333159 24 C 2.454108 6.699946 8.594400 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718768 4.127126 26 C 3.744475 7.867210 9.648177 4.833093 6.837156 27 C 2.830260 6.520039 8.595258 4.834193 5.618927 28 C 4.879041 8.727436 10.574305 3.510996 7.937356 29 C 4.215601 7.530093 9.619237 3.511841 6.911027 30 C 5.072751 8.581209 10.565708 2.592061 7.974753 31 C 6.467488 9.713004 11.701948 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959003 2.733402 4.160834 9.456409 2.160460 34 H 4.064225 3.303346 3.920077 11.116373 2.194224 35 H 2.798590 5.290656 7.175678 9.320284 2.832340 36 H 4.064584 5.509797 6.985934 11.067863 2.767949 37 H 3.259606 6.386872 7.987787 10.143519 3.502252 38 H 3.787306 1.919167 4.053385 9.723029 1.934201 39 H 5.276738 3.551237 4.963416 11.527752 2.709451 40 H 7.584708 6.076563 5.807845 15.066014 4.730802 41 H 7.580110 5.311260 5.864851 13.992363 4.714054 42 H 6.404369 3.228132 2.152663 12.874617 4.015818 43 H 3.358992 7.333576 8.684879 7.746748 5.836995 44 H 7.093867 2.103204 2.150176 11.876360 4.960919 45 H 4.108618 8.268849 9.891060 5.633875 7.126025 46 H 2.449194 5.792193 7.950427 5.653489 4.842537 47 H 5.845616 9.669617 11.438286 3.493412 8.914260 48 H 4.844463 7.677846 9.828094 3.495099 7.240507 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439256 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573362 7.050613 5.333496 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703769 8.343261 6.612488 4.731477 27 C 5.222218 5.834067 7.068995 5.375097 4.122396 28 C 7.364122 7.833514 9.448036 7.687372 5.979006 29 C 6.584769 7.100663 8.339050 6.647887 5.508026 30 C 7.546806 8.012319 9.451810 7.708000 6.309100 31 C 8.921244 9.334591 10.751232 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359827 6.873504 8.608865 6.922727 4.862774 46 H 4.569120 5.243255 6.226863 4.610521 3.714437 47 H 8.303689 8.731657 10.430333 8.664107 6.875784 48 H 7.047565 7.537489 8.590397 6.974387 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309821 6.823137 4.539403 4.998123 22 C 6.662064 7.301168 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806376 1.470258 9.272540 9.174833 25 C 4.909013 4.344960 7.247168 5.582476 5.079245 26 C 9.131673 9.162795 2.511226 10.497564 10.528367 27 C 8.125583 7.591360 2.482171 9.426578 8.962056 28 C 10.328409 10.158290 3.780536 11.686690 11.536699 29 C 9.446781 8.760191 3.762194 10.730763 10.120539 30 C 10.475698 9.983815 4.273635 11.798670 11.357601 31 C 11.821387 11.201803 5.702373 13.129903 12.565845 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123378 4.791471 4.169900 5.118117 35 H 4.555168 3.846197 4.095798 5.573916 4.995641 36 H 3.354999 3.006758 5.346973 4.136715 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802748 7.097818 4.399691 5.370540 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950366 6.365758 5.536675 45 H 9.252847 9.552682 2.745432 10.621689 10.892856 46 H 7.366179 6.634788 2.669534 8.621640 7.993185 47 H 11.257984 11.186917 4.656070 12.625301 12.564311 48 H 9.788226 8.844369 4.629661 11.017206 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812902 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632908 7.936443 0.000000 26 C 8.854114 3.027680 11.109456 1.403571 9.051340 27 C 7.977923 3.776791 9.771474 1.403093 7.746595 28 C 9.890366 4.411200 12.214856 2.425722 9.873867 29 C 9.111326 4.959019 11.006282 2.426447 8.688030 30 C 10.011953 5.219549 12.173844 2.803580 9.712899 31 C 11.236824 6.624658 13.444649 4.232337 10.787668 32 H 4.950063 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651836 3.870960 34 H 2.647395 4.612493 5.109530 6.054388 4.137541 35 H 6.407854 4.868182 5.731301 4.899209 6.525042 36 H 6.153341 5.780613 4.319321 6.397740 6.581119 37 H 7.009287 4.632294 5.934586 5.357813 7.592442 38 H 3.677857 5.671851 5.127317 5.626449 3.140401 39 H 4.690076 7.285652 3.373301 7.430875 4.281885 40 H 5.052407 8.513981 2.162603 9.986605 6.332229 41 H 5.781124 9.439606 2.145292 9.847986 5.544022 42 H 1.081150 6.945817 5.172676 8.202890 3.150063 43 H 7.615149 1.080629 9.825361 2.948840 8.472395 44 H 3.136140 8.483320 6.223775 8.498372 1.081456 45 H 9.005928 2.731111 11.351984 2.165336 9.430405 46 H 7.377194 4.041458 8.868302 2.147004 7.039545 47 H 10.741265 5.070965 13.204115 3.408790 10.785250 48 H 9.438724 5.900826 11.160657 3.409767 8.789051 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077183 7.520987 8.393963 33 H 5.726896 4.968787 6.830279 6.206207 7.042093 34 H 7.077990 6.518610 8.298419 7.825377 8.634198 35 H 6.239160 4.685538 7.179512 5.872961 7.027565 36 H 7.693928 6.363902 8.753241 7.604925 8.719587 37 H 6.520983 5.546238 7.618172 6.798593 7.744314 38 H 6.947232 5.287117 7.803133 6.362842 7.553249 39 H 8.816959 7.036623 9.704623 8.113037 9.396323 40 H 11.152711 10.249108 12.390742 11.580721 12.592616 41 H 11.227070 9.504572 12.162628 10.585353 11.875642 42 H 9.175468 8.528844 10.292010 9.718086 10.544338 43 H 2.920387 4.323118 4.256625 5.323690 5.300931 44 H 9.611896 8.158371 10.322165 8.977895 10.035293 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359723 3.254421 0.000000 34 H 9.995491 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260703 4.746758 0.000000 36 H 9.998981 2.497796 4.715414 4.528804 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460426 3.488484 39 H 10.545589 4.314896 4.529922 4.582021 3.542638 40 H 13.950590 4.493969 6.149611 4.651046 6.443969 41 H 13.021040 5.801972 6.602776 6.117935 5.556877 42 H 11.815334 4.914417 3.582832 2.547754 6.843739 43 H 6.635427 5.144818 4.667959 5.394806 5.924298 44 H 11.012745 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913966 7.086172 6.709241 46 H 4.597525 5.574530 4.499334 6.023922 3.819628 47 H 2.675550 8.954861 7.709753 9.131218 8.201754 48 H 2.676029 8.049923 6.707786 8.356764 6.084884 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358829 4.694182 43 H 6.815408 5.592007 6.667456 8.346794 9.353486 44 H 7.264907 8.338174 3.664635 4.667073 7.150659 45 H 8.008666 6.741346 7.463999 9.318902 11.187807 46 H 5.527943 4.924919 4.392469 6.023767 9.496651 47 H 9.741294 8.536248 8.827624 10.760004 13.291285 48 H 7.847330 7.205650 6.459317 8.091258 11.925087 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812578 4.167134 9.292792 0.000000 45 H 11.663407 9.204516 2.256689 10.073582 0.000000 46 H 8.488645 7.991836 4.794804 7.426652 4.297770 47 H 13.212222 11.095318 4.704869 11.240310 2.452713 48 H 10.531472 10.134489 6.345763 8.960512 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796402136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2347 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2319 1696. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000596 -0.000003064 -0.000002147 2 9 0.000000413 -0.000002212 -0.000000452 3 9 -0.000000272 0.000001478 0.000000257 4 8 -0.000000278 0.000001464 0.000000618 5 7 0.000000078 -0.000000926 0.000003010 6 7 0.000000014 -0.000000251 -0.000001459 7 7 -0.000000181 0.000000389 0.000003765 8 7 0.000000026 -0.000000981 0.000005351 9 7 -0.000000386 0.000002213 -0.000000570 10 6 -0.000000041 0.000000074 0.000000201 11 6 0.000000105 -0.000000339 -0.000001551 12 6 0.000000198 -0.000001290 0.000001382 13 6 -0.000000101 0.000000455 0.000000169 14 6 -0.000000118 0.000001064 -0.000002734 15 6 0.000000227 -0.000001082 -0.000001636 16 6 0.000000127 -0.000000679 -0.000000211 17 6 -0.000000326 0.000001980 0.000000601 18 6 0.000000256 -0.000001228 -0.000001609 19 6 0.000000092 -0.000000398 -0.000000085 20 6 -0.000000418 0.000002362 0.000000557 21 6 0.000000247 -0.000001796 0.000003962 22 6 0.000000527 -0.000002800 -0.000001930 23 6 -0.000000231 0.000001149 0.000000233 24 6 0.000000130 -0.000000497 -0.000001416 25 6 -0.000000157 0.000000336 0.000005123 26 6 0.000000344 -0.000001377 -0.000001651 27 6 -0.000000167 0.000001109 -0.000000965 28 6 0.000000165 -0.000000679 -0.000001482 29 6 -0.000000279 0.000001802 -0.000000697 30 6 -0.000000148 0.000000905 -0.000000952 31 6 -0.000000278 0.000001627 -0.000000751 32 1 0.000000286 -0.000001291 -0.000001988 33 1 0.000000204 -0.000001432 0.000001411 34 1 0.000000411 -0.000002389 0.000000974 35 1 -0.000000297 0.000001996 -0.000002389 36 1 -0.000000201 0.000001546 -0.000002726 37 1 -0.000000026 0.000000689 -0.000003978 38 1 -0.000000309 0.000001524 0.000001800 39 1 -0.000000544 0.000002904 0.000000784 40 1 0.000000237 -0.000001330 -0.000000383 41 1 -0.000000653 0.000003552 0.000000829 42 1 0.000000426 -0.000002864 0.000003584 43 1 0.000000728 -0.000003762 -0.000002157 44 1 -0.000000367 0.000001239 0.000006065 45 1 0.000000505 -0.000002618 -0.000002044 46 1 -0.000000303 0.000001769 -0.000000711 47 1 0.000000271 -0.000001376 -0.000001670 48 1 -0.000000531 0.000003036 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 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 0.000000051 RMS 0.000000012 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= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.71498591D-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= 5.38259592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 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D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.696490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716901 2.570065 2 9 0 -3.569140 -1.124056 1.740369 3 9 0 -7.011479 -1.113589 -1.428642 4 8 0 -0.871652 0.275445 -1.264319 5 7 0 -2.122062 2.042582 0.714940 6 7 0 1.547886 -1.021102 0.236545 7 7 0 -1.813699 2.737686 -0.402141 8 7 0 -3.474237 3.765177 0.724625 9 7 0 8.648131 0.957597 -1.666376 10 6 0 -1.559276 -0.214787 -0.140722 11 6 0 -0.888225 -1.566562 0.262668 12 6 0 -1.431725 0.804086 1.016682 13 6 0 -3.037260 -0.461096 -0.474550 14 6 0 -0.806524 -2.523756 -0.929635 15 6 0 0.476514 -1.386726 0.873039 16 6 0 -3.968857 -0.899540 0.467970 17 6 0 -3.518357 -0.256790 -1.770155 18 6 0 2.650205 -0.972071 1.061013 19 6 0 -5.304777 -1.125909 0.179652 20 6 0 -4.850682 -0.470443 -2.111013 21 6 0 -3.113220 2.666939 1.370267 22 6 0 2.403004 -1.318256 2.367215 23 6 0 -5.723126 -0.901906 -1.123826 24 6 0 3.945437 -0.566072 0.496039 25 6 0 -2.654855 3.758623 -0.352584 26 6 0 5.122829 -0.581151 1.259933 27 6 0 4.015325 -0.150213 -0.842186 28 6 0 6.332330 -0.190358 0.709830 29 6 0 5.219939 0.242311 -1.403911 30 6 0 6.388327 0.225270 -0.629187 31 6 0 7.633875 0.628830 -1.201110 32 1 0 -1.530542 -2.010865 1.029080 33 1 0 -0.372752 1.027403 1.169511 34 1 0 -1.852045 0.410564 1.942027 35 1 0 -0.151250 -2.114452 -1.699854 36 1 0 -1.797564 -2.688139 -1.360268 37 1 0 -0.407133 -3.488991 -0.607544 38 1 0 -1.065085 1.231414 -1.326221 39 1 0 -2.813446 0.072283 -2.525208 40 1 0 -5.990429 -1.464577 0.947116 41 1 0 -5.210742 -0.308451 -3.120711 42 1 0 -3.527638 2.296565 2.297610 43 1 0 3.086165 -1.357619 3.203577 44 1 0 -2.668029 4.520429 -1.120065 45 1 0 5.101814 -0.905740 2.294956 46 1 0 3.106854 -0.138776 -1.433681 47 1 0 7.236248 -0.206849 1.309288 48 1 0 5.262450 0.563356 -2.439329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437954 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081767 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334420 8.720328 3.128545 4.804534 7 N 5.937194 4.752366 6.550034 2.773704 1.351343 8 N 7.162654 4.994532 6.399297 4.786186 2.189932 9 N 9.353060 12.853051 15.797776 9.552657 11.083543 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678125 2.968164 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089026 6.382714 2.819890 5.028590 15 C 1.750356 4.145910 7.838519 3.024675 4.305548 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258184 9.978303 4.400789 5.655301 19 C 6.536399 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008091 10.152975 5.143083 5.873795 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637315 11.138141 5.197246 6.608142 25 C 7.079320 5.390449 6.623936 4.017911 2.090042 26 C 4.703977 8.722150 12.439990 6.560443 7.724600 27 C 4.975928 8.071064 11.084332 4.923609 6.700784 28 C 6.078852 9.998646 13.545578 7.484090 8.744301 29 C 6.293705 9.434053 12.306366 6.093280 7.850827 30 C 6.767361 10.324080 13.490236 7.287881 8.805454 31 C 8.192130 11.714626 14.750396 8.513101 10.042324 32 H 2.768075 2.334148 6.073399 3.304697 4.108407 33 H 3.279251 3.895068 7.443584 2.595741 2.072995 34 H 3.419290 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949544 6.938157 2.533826 5.195793 36 H 4.783436 3.898563 5.446906 3.106339 5.176052 37 H 3.817934 4.593898 7.066408 3.849430 5.940391 38 H 5.212331 4.606790 6.392897 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854693 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872046 3.465961 6.136062 4.881242 2.131899 43 H 2.446990 6.818256 11.112129 6.188159 6.699277 44 H 8.012787 6.391737 7.120600 4.611689 3.131302 45 H 4.435238 8.691414 12.674393 7.053080 7.960744 46 H 4.906617 7.457498 10.165183 4.003595 6.059411 47 H 6.777928 10.852811 14.536717 8.520217 9.643192 48 H 7.117245 9.915353 12.429118 6.252260 8.165081 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687230 12.670880 0.000000 10 C 3.232171 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580224 2.428534 3.609047 10.431963 1.547242 13 C 4.673630 3.425574 4.414788 11.831378 1.535104 14 C 3.026746 5.382883 7.028794 10.102134 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558435 16 C 5.522932 4.316389 4.697883 12.930304 2.577881 17 C 5.502530 3.707318 4.733085 12.227385 2.548493 18 C 1.377410 5.985780 7.750062 6.865668 4.442677 19 C 6.853700 5.239607 5.250771 14.227876 3.868017 20 C 6.837830 4.736624 5.279765 13.581420 3.844575 21 C 6.050858 2.198907 1.324127 12.266720 3.605853 22 C 2.315013 6.473066 7.942377 7.775023 4.817370 23 C 7.398137 5.389906 5.500540 14.501212 4.333159 24 C 2.454108 6.699940 8.594390 5.395640 5.552544 25 C 6.391860 1.323749 1.353444 11.718758 4.127126 26 C 3.744476 7.867185 9.648143 4.833092 6.837148 27 C 2.830259 6.520055 8.595273 4.834193 5.618932 28 C 4.879042 8.727412 10.574273 3.510996 7.937348 29 C 4.215600 7.530106 9.619248 3.511841 6.911030 30 C 5.072751 8.581201 10.565695 2.592061 7.974751 31 C 6.467488 9.712996 11.701935 1.163303 9.292478 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958995 2.733403 4.160834 9.456398 2.160460 34 H 4.064218 3.303346 3.920077 11.116362 2.194224 35 H 2.798592 5.290656 7.175679 9.320285 2.832341 36 H 4.064585 5.509795 6.985936 11.067865 2.767949 37 H 3.259610 6.386872 7.987788 10.143524 3.502252 38 H 3.787306 1.919167 4.053386 9.723026 1.934201 39 H 5.276740 3.551237 4.963419 11.527754 2.709451 40 H 7.584707 6.076561 5.807844 15.066012 4.730802 41 H 7.580111 5.311260 5.864853 13.992367 4.714054 42 H 6.404361 3.228132 2.152663 12.874602 4.015819 43 H 3.358992 7.333580 8.684878 7.746750 5.836996 44 H 7.093864 2.103204 2.150176 11.876351 4.960919 45 H 4.108621 8.268809 9.891009 5.633874 7.126013 46 H 2.449191 5.792232 7.950465 5.653489 4.842550 47 H 5.845618 9.669582 11.438239 3.493412 8.914249 48 H 4.844461 7.677873 9.828121 3.495099 7.240515 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451836 5.913231 4.280115 2.220857 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747305 4.805848 2.442662 4.686893 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437428 22 C 3.914456 4.586220 6.197324 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180838 6.531313 24 C 4.941633 5.573354 7.050612 5.333499 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172386 6.703747 8.343255 6.612500 4.731478 27 C 5.222217 5.834074 7.068999 5.375089 4.122395 28 C 7.364124 7.833494 9.448030 7.687382 5.979007 29 C 6.584768 7.100668 8.339054 6.647881 5.508025 30 C 7.546806 8.012310 9.451809 7.708002 6.309100 31 C 8.921244 9.334582 10.751230 9.014036 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784896 3.750723 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394954 7.032609 42 H 5.102081 2.874217 3.940817 6.407423 5.623990 43 H 4.948574 5.465052 7.199215 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982485 45 H 6.359831 6.873472 8.608855 6.922747 4.862777 46 H 4.569117 5.243278 6.226874 4.610501 3.714435 47 H 8.303691 8.731629 10.430325 8.664122 6.875785 48 H 7.047563 7.537502 8.590404 6.974374 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777040 4.309824 6.823129 4.539404 4.998125 22 C 6.662061 7.301169 1.373723 8.014506 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806377 1.470258 9.272539 9.174834 25 C 4.909012 4.344961 7.247164 5.582475 5.079245 26 C 9.131666 9.162791 2.511227 10.497558 10.528365 27 C 8.125586 7.591367 2.482171 9.426581 8.962062 28 C 10.328402 10.158287 3.780537 11.686685 11.536697 29 C 9.446784 8.760197 3.762195 10.730766 10.120544 30 C 10.475696 9.983816 4.273636 11.798668 11.357603 31 C 11.821385 11.201805 5.702373 13.129902 12.565847 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626008 5.471877 5.749542 34 H 2.893114 4.123379 4.791463 4.169901 5.118118 35 H 4.555171 3.846201 4.095799 5.573921 4.995646 36 H 3.355004 3.006758 5.346975 4.136721 3.847509 37 H 4.532975 4.634491 4.297241 5.494611 5.578278 38 H 4.023926 2.903510 4.935343 5.079332 4.224093 39 H 3.352392 1.084110 6.618394 3.867643 2.148590 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802752 7.097809 4.399693 5.370544 43 H 7.580680 8.340836 2.220200 8.922203 9.592992 44 H 5.795695 4.895661 7.950363 6.365756 5.536674 45 H 9.252836 9.552676 2.745433 10.621681 10.892852 46 H 7.366187 6.634799 2.669534 8.621647 7.993195 47 H 11.257975 11.186912 4.656071 12.625293 12.564307 48 H 9.788232 8.844377 4.629661 11.017212 10.171135 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 5.076295 8.854078 0.000000 24 C 7.812892 2.538934 9.809070 0.000000 25 C 2.090476 7.665112 5.632907 7.936435 0.000000 26 C 8.854082 3.027680 11.109452 1.403572 9.051310 27 C 7.977934 3.776793 9.771478 1.403093 7.746612 28 C 9.890336 4.411200 12.214853 2.425722 9.873838 29 C 9.111334 4.959020 11.006287 2.426447 8.688044 30 C 10.011940 5.219550 12.173844 2.803580 9.712890 31 C 11.236811 6.624659 13.444650 4.232337 10.787658 32 H 4.950063 4.212255 4.841751 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651826 3.870960 34 H 2.647395 4.612488 5.109530 6.054379 4.137541 35 H 6.407855 4.868182 5.731306 4.899212 6.525043 36 H 6.153343 5.780613 4.319325 6.397742 6.581118 37 H 7.009288 4.632294 5.934588 5.357818 7.592442 38 H 3.677858 5.671854 5.127316 5.626448 3.140402 39 H 4.690079 7.285654 3.373301 7.430877 4.281887 40 H 5.052408 8.513977 2.162603 9.986603 6.332228 41 H 5.781127 9.439606 2.145292 9.847988 5.544022 42 H 1.081150 6.945810 5.172679 8.202878 3.150063 43 H 7.615147 1.080629 9.825360 2.948841 8.472398 44 H 3.136140 8.483321 6.223773 8.498366 1.081456 45 H 9.005879 2.731111 11.351978 2.165337 9.430359 46 H 7.377227 4.041459 8.868310 2.147003 7.039587 47 H 10.741222 5.070965 13.204110 3.408790 10.785208 48 H 9.438746 5.900828 11.160664 3.409767 8.789082 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809164 6.141685 8.077185 7.520986 8.393964 33 H 5.726870 4.968795 6.830255 6.206211 7.042082 34 H 7.077967 6.518615 8.298398 7.825379 8.634188 35 H 6.239172 4.685529 7.179522 5.872954 7.027567 36 H 7.693939 6.363894 8.753251 7.604918 8.719589 37 H 6.521003 5.546227 7.618190 6.798584 7.744319 38 H 6.947220 5.287130 7.803121 6.362852 7.553246 39 H 8.816957 7.036631 9.704622 8.113044 9.396325 40 H 11.152704 10.249111 12.390736 11.580723 12.592614 41 H 11.227070 9.504579 12.162628 10.585360 11.875645 42 H 9.175434 8.528852 10.291977 9.718092 10.544324 43 H 2.920387 4.323120 4.256626 5.323693 5.300933 44 H 9.611867 8.158390 10.322136 8.977911 10.035285 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359712 3.254422 0.000000 34 H 9.995481 2.607710 1.779207 0.000000 35 H 8.269373 3.059453 4.260701 4.746757 0.000000 36 H 9.998983 2.497797 4.715413 4.528806 1.776171 37 H 9.053540 2.474963 4.853547 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488483 39 H 10.545592 4.314894 4.529922 4.582021 3.542641 40 H 13.950588 4.493968 6.149611 4.651046 6.443974 41 H 13.021043 5.801970 6.602777 6.117936 5.556881 42 H 11.815319 4.914418 3.582832 2.547754 6.843740 43 H 6.635429 5.144817 4.667961 5.394802 5.924296 44 H 11.012736 6.969254 4.765678 5.189723 7.119830 45 H 4.581344 6.841921 5.913928 7.086139 6.709260 46 H 4.597525 5.574527 4.499360 6.023940 3.819606 47 H 2.675549 8.954864 7.709721 9.131189 8.201769 48 H 2.676029 8.049920 6.707800 8.356774 6.084869 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163705 4.706426 2.416179 0.000000 40 H 4.939762 6.139089 6.057677 4.950980 0.000000 41 H 4.517948 6.285420 4.772615 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358832 4.694184 43 H 6.815407 5.592005 6.667461 8.346796 9.353481 44 H 7.264906 8.338174 3.664635 4.667075 7.150657 45 H 8.008684 6.741378 7.463980 9.318897 11.187798 46 H 5.527925 4.924890 4.392498 6.023780 9.496658 47 H 9.741308 8.536273 8.827606 10.760001 13.291277 48 H 7.847317 7.205631 6.459335 8.091269 11.925092 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610270 0.000000 44 H 5.812578 4.167134 9.292797 0.000000 45 H 11.663405 9.204466 2.256685 10.073537 0.000000 46 H 8.488655 7.991865 4.794807 7.426697 4.297771 47 H 13.212220 11.095273 4.704869 11.240267 2.452712 48 H 10.531481 10.134508 6.345766 8.960546 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797572686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3158 607. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3370 1635. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000593 -0.000003102 -0.000001974 2 9 0.000000406 -0.000002209 -0.000000478 3 9 -0.000000218 0.000001485 0.000000262 4 8 -0.000000260 0.000001460 0.000000593 5 7 0.000000106 -0.000000968 0.000002967 6 7 0.000000382 -0.000000258 -0.000001417 7 7 -0.000000095 0.000000409 0.000003707 8 7 0.000000115 -0.000001015 0.000005307 9 7 -0.000000342 0.000002226 -0.000000591 10 6 0.000000037 0.000000153 0.000000158 11 6 0.000000061 -0.000000408 -0.000001682 12 6 0.000000171 -0.000001245 0.000001327 13 6 -0.000000008 0.000000456 0.000000270 14 6 -0.000000133 0.000001047 -0.000002748 15 6 0.000000209 -0.000001012 -0.000001612 16 6 0.000000046 -0.000000745 -0.000000013 17 6 -0.000000466 0.000002005 0.000000379 18 6 0.000000231 -0.000001199 -0.000001603 19 6 0.000000023 -0.000000382 -0.000000208 20 6 -0.000000478 0.000002332 0.000000609 21 6 0.000000141 -0.000001659 0.000003918 22 6 0.000000581 -0.000002727 -0.000002140 23 6 -0.000000166 0.000001154 0.000000245 24 6 0.000000092 -0.000000523 -0.000001375 25 6 -0.000000264 0.000000287 0.000005252 26 6 0.000000092 -0.000001408 -0.000001727 27 6 -0.000000196 0.000001054 -0.000000759 28 6 0.000000137 -0.000000741 -0.000001352 29 6 -0.000000415 0.000001811 -0.000000746 30 6 -0.000000118 0.000000923 -0.000001010 31 6 -0.000000208 0.000001650 -0.000000779 32 1 0.000000245 -0.000001326 -0.000001926 33 1 0.000000260 -0.000001439 0.000001413 34 1 0.000000371 -0.000002433 0.000001028 35 1 -0.000000287 0.000002019 -0.000002383 36 1 -0.000000230 0.000001550 -0.000002727 37 1 -0.000000021 0.000000684 -0.000003963 38 1 -0.000000321 0.000001541 0.000001823 39 1 -0.000000507 0.000002919 0.000000784 40 1 0.000000268 -0.000001328 -0.000000376 41 1 -0.000000628 0.000003550 0.000000859 42 1 0.000000402 -0.000002890 0.000003618 43 1 0.000000672 -0.000003765 -0.000002205 44 1 -0.000000358 0.000001221 0.000006076 45 1 0.000000529 -0.000002632 -0.000002081 46 1 -0.000000268 0.000001809 -0.000000716 47 1 0.000000330 -0.000001399 -0.000001662 48 1 -0.000000515 0.000003069 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001650 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 0.000000045 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -1.09D-11 DEPred=-1.70D-12 R= 6.43D+00 Trust test= 6.43D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.78310765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15436 0.84564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 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0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.340671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716894 2.570070 2 9 0 -3.569141 -1.124052 1.740371 3 9 0 -7.011478 -1.113595 -1.428643 4 8 0 -0.871652 0.275442 -1.264319 5 7 0 -2.122063 2.042584 0.714934 6 7 0 1.547886 -1.021102 0.236548 7 7 0 -1.813699 2.737685 -0.402149 8 7 0 -3.474238 3.765179 0.724613 9 7 0 8.648130 0.957600 -1.666376 10 6 0 -1.559276 -0.214788 -0.140721 11 6 0 -0.888225 -1.566561 0.262673 12 6 0 -1.431726 0.804089 1.016681 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806524 -2.523759 -0.929627 15 6 0 0.476514 -1.386723 0.873043 16 6 0 -3.968857 -0.899540 0.467971 17 6 0 -3.518356 -0.256795 -1.770156 18 6 0 2.650205 -0.972070 1.061015 19 6 0 -5.304776 -1.125910 0.179653 20 6 0 -4.850681 -0.470450 -2.111014 21 6 0 -3.113221 2.666943 1.370258 22 6 0 2.403005 -1.318250 2.367219 23 6 0 -5.723125 -0.901911 -1.123825 24 6 0 3.945438 -0.566072 0.496039 25 6 0 -2.654855 3.758622 -0.352596 26 6 0 5.122836 -0.581184 1.259923 27 6 0 4.015318 -0.150180 -0.842176 28 6 0 6.332337 -0.190389 0.709821 29 6 0 5.219932 0.242344 -1.403900 30 6 0 6.388326 0.225271 -0.629187 31 6 0 7.633875 0.628832 -1.201110 32 1 0 -1.530541 -2.010861 1.029087 33 1 0 -0.372754 1.027406 1.169510 34 1 0 -1.852047 0.410570 1.942026 35 1 0 -0.151251 -2.114457 -1.699847 36 1 0 -1.797564 -2.688143 -1.360260 37 1 0 -0.407132 -3.488992 -0.607533 38 1 0 -1.065084 1.231411 -1.326224 39 1 0 -2.813444 0.072276 -2.525209 40 1 0 -5.990429 -1.464577 0.947118 41 1 0 -5.210740 -0.308461 -3.120712 42 1 0 -3.527640 2.296571 2.297602 43 1 0 3.086166 -1.357608 3.203581 44 1 0 -2.668028 4.520426 -1.120078 45 1 0 5.101825 -0.905802 2.294937 46 1 0 3.106843 -0.138719 -1.433663 47 1 0 7.236259 -0.206907 1.309270 48 1 0 5.262439 0.563414 -2.439311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081768 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334421 8.720328 3.128544 4.804535 7 N 5.937195 4.752367 6.550035 2.773704 1.351343 8 N 7.162655 4.994533 6.399298 4.786186 2.189932 9 N 9.353060 12.853051 15.797774 9.552656 11.083542 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024675 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978303 4.400789 5.655303 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143082 5.873797 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637316 11.138141 5.197245 6.608144 25 C 7.079320 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722156 12.439992 6.560449 7.724619 27 C 4.975927 8.071060 11.084329 4.923600 6.700766 28 C 6.078851 9.998651 13.545579 7.484095 8.744317 29 C 6.293704 9.434050 12.306363 6.093273 7.850810 30 C 6.767361 10.324080 13.490235 7.287880 8.805454 31 C 8.192129 11.714627 14.750395 8.513099 10.042323 32 H 2.768075 2.334147 6.073399 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949543 6.938155 2.533826 5.195793 36 H 4.783436 3.898561 5.446905 3.106341 5.176052 37 H 3.817933 4.593898 7.066407 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465962 6.136062 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188158 6.699277 44 H 8.012787 6.391738 7.120601 4.611688 3.131302 45 H 4.435238 8.691423 12.674397 7.053089 7.960776 46 H 4.906617 7.457489 10.165177 4.003577 6.059374 47 H 6.777928 10.852819 14.536720 8.520225 9.643217 48 H 7.117244 9.915346 12.429112 6.252248 8.165052 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687228 12.670878 0.000000 10 C 3.232171 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580225 2.428534 3.609047 10.431963 1.547241 13 C 4.673630 3.425574 4.414789 11.831377 1.535104 14 C 3.026745 5.382883 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697884 12.930304 2.577881 17 C 5.502529 3.707318 4.733085 12.227383 2.548493 18 C 1.377410 5.985781 7.750064 6.865668 4.442677 19 C 6.853700 5.239607 5.250772 14.227875 3.868017 20 C 6.837830 4.736624 5.279765 13.581418 3.844575 21 C 6.050859 2.198907 1.324127 12.266719 3.605853 22 C 2.315013 6.473067 7.942379 7.775022 4.817371 23 C 7.398136 5.389906 5.500540 14.501211 4.333159 24 C 2.454108 6.699941 8.594392 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718755 4.127126 26 C 3.744475 7.867203 9.648166 4.833093 6.837154 27 C 2.830260 6.520033 8.595250 4.834193 5.618925 28 C 4.879041 8.727428 10.574292 3.510996 7.937353 29 C 4.215601 7.530086 9.619227 3.511841 6.911024 30 C 5.072751 8.581200 10.565695 2.592061 7.974750 31 C 6.467488 9.712994 11.701934 1.163303 9.292478 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958997 2.733403 4.160834 9.456398 2.160460 34 H 4.064220 3.303346 3.920077 11.116363 2.194224 35 H 2.798591 5.290656 7.175679 9.320287 2.832341 36 H 4.064585 5.509796 6.985936 11.067866 2.767949 37 H 3.259609 6.386871 7.987788 10.143525 3.502252 38 H 3.787305 1.919167 4.053386 9.723024 1.934201 39 H 5.276739 3.551237 4.963419 11.527752 2.709451 40 H 7.584707 6.076562 5.807846 15.066012 4.730802 41 H 7.580110 5.311260 5.864853 13.992365 4.714054 42 H 6.404363 3.228132 2.152663 12.874601 4.015819 43 H 3.358992 7.333579 8.684879 7.746748 5.836996 44 H 7.093864 2.103204 2.150176 11.876347 4.960919 45 H 4.108619 8.268842 9.891049 5.633875 7.126023 46 H 2.449194 5.792189 7.950422 5.653489 4.842536 47 H 5.845617 9.669608 11.438271 3.493412 8.914257 48 H 4.844462 7.677839 9.828084 3.495099 7.240505 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280114 2.220857 19 C 4.439256 4.407497 2.451854 4.839293 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180837 6.531313 24 C 4.941633 5.573356 7.050611 5.333498 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703762 8.343259 6.612491 4.731477 27 C 5.222218 5.834061 7.068994 5.375099 4.122396 28 C 7.364122 7.833506 9.448034 7.687375 5.979006 29 C 6.584769 7.100656 8.339049 6.647890 5.508026 30 C 7.546806 8.012311 9.451808 7.708003 6.309100 31 C 8.921244 9.334582 10.751230 9.014037 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236720 3.129725 35 H 2.166750 4.187726 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359827 6.873496 8.608863 6.922730 4.862774 46 H 4.569120 5.243251 6.226863 4.610521 3.714436 47 H 8.303690 8.731648 10.430331 8.664111 6.875784 48 H 7.047565 7.537482 8.590396 6.974389 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309823 6.823132 4.539404 4.998125 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272539 9.174834 25 C 4.909013 4.344961 7.247165 5.582476 5.079246 26 C 9.131671 9.162794 2.511226 10.497562 10.528367 27 C 8.125582 7.591361 2.482171 9.426577 8.962057 28 C 10.328406 10.158289 3.780536 11.686688 11.536699 29 C 9.446779 8.760192 3.762194 10.730762 10.120540 30 C 10.475696 9.983815 4.273635 11.798668 11.357602 31 C 11.821384 11.201803 5.702373 13.129902 12.565845 32 H 2.737749 3.855375 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995644 36 H 3.355002 3.006758 5.346974 4.136719 3.847508 37 H 4.532974 4.634491 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802751 7.097812 4.399693 5.370543 43 H 7.580681 8.340836 2.220200 8.922205 9.592992 44 H 5.795696 4.895661 7.950364 6.365757 5.536675 45 H 9.252844 9.552681 2.745432 10.621687 10.892856 46 H 7.366178 6.634789 2.669534 8.621640 7.993187 47 H 11.257981 11.186916 4.656071 12.625299 12.564311 48 H 9.788225 8.844369 4.629661 11.017206 10.171128 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812894 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936436 0.000000 26 C 8.854103 3.027681 11.109455 1.403571 9.051332 27 C 7.977915 3.776792 9.771474 1.403093 7.746589 28 C 9.890354 4.411200 12.214855 2.425722 9.873856 29 C 9.111316 4.959019 11.006283 2.426447 8.688022 30 C 10.011941 5.219549 12.173843 2.803580 9.712889 31 C 11.236810 6.624658 13.444649 4.232337 10.787656 32 H 4.950064 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826414 6.132546 4.651829 3.870960 34 H 2.647395 4.612491 5.109530 6.054381 4.137541 35 H 6.407855 4.868182 5.731305 4.899211 6.525042 36 H 6.153343 5.780612 4.319324 6.397742 6.581118 37 H 7.009288 4.632293 5.934587 5.357817 7.592442 38 H 3.677857 5.671854 5.127316 5.626448 3.140401 39 H 4.690078 7.285654 3.373301 7.430876 4.281887 40 H 5.052408 8.513979 2.162603 9.986603 6.332229 41 H 5.781127 9.439606 2.145292 9.847987 5.544023 42 H 1.081150 6.945814 5.172679 8.202881 3.150063 43 H 7.615148 1.080629 9.825361 2.948840 8.472398 44 H 3.136140 8.483322 6.223774 8.498366 1.081456 45 H 9.005916 2.731112 11.351982 2.165336 9.430396 46 H 7.377189 4.041458 8.868303 2.147003 7.039541 47 H 10.741251 5.070965 13.204113 3.408790 10.785238 48 H 9.438715 5.900826 11.160658 3.409767 8.789043 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520988 8.393964 33 H 5.726887 4.968779 6.830269 6.206198 7.042083 34 H 7.077982 6.518604 8.298410 7.825369 8.634189 35 H 6.239163 4.685539 7.179515 5.872963 7.027568 36 H 7.693931 6.363903 8.753244 7.604927 8.719590 37 H 6.520989 5.546241 7.618179 6.798598 7.744319 38 H 6.947230 5.287115 7.803129 6.362838 7.553245 39 H 8.816960 7.036625 9.704624 8.113038 9.396323 40 H 11.152708 10.249107 12.390740 11.580720 12.592614 41 H 11.227071 9.504575 12.162629 10.585355 11.875644 42 H 9.175456 8.528835 10.291995 9.718076 10.544324 43 H 2.920387 4.323118 4.256626 5.323691 5.300931 44 H 9.611888 8.158365 10.322155 8.977887 10.035282 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359713 3.254422 0.000000 34 H 9.995481 2.607710 1.779207 0.000000 35 H 8.269374 3.059453 4.260701 4.746757 0.000000 36 H 9.998984 2.497797 4.715414 4.528805 1.776171 37 H 9.053541 2.474963 4.853547 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488483 39 H 10.545590 4.314895 4.529922 4.582021 3.542640 40 H 13.950588 4.493968 6.149611 4.651046 6.443972 41 H 13.021041 5.801970 6.602777 6.117936 5.556880 42 H 11.815319 4.914419 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667961 5.394805 5.924297 44 H 11.012732 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841917 5.913958 7.086164 6.709244 46 H 4.597525 5.574530 4.499328 6.023918 3.819629 47 H 2.675549 8.954861 7.709743 9.131208 8.201758 48 H 2.676029 8.049923 6.707777 8.356756 6.084886 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358832 4.694185 43 H 6.815407 5.592005 6.667460 8.346796 9.353483 44 H 7.264906 8.338174 3.664635 4.667074 7.150658 45 H 8.008669 6.741352 7.463997 9.318902 11.187804 46 H 5.527943 4.924921 4.392468 6.023769 9.496651 47 H 9.741297 8.536255 8.827620 10.760005 13.291282 48 H 7.847332 7.205654 6.459313 8.091260 11.925087 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812579 4.167134 9.292796 0.000000 45 H 11.663408 9.204503 2.256689 10.073575 0.000000 46 H 8.488647 7.991830 4.794804 7.426649 4.297771 47 H 13.212223 11.095302 4.704869 11.240299 2.452713 48 H 10.531474 10.134479 6.345763 8.960504 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797711037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3487 3248. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2768 1514. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000587 -0.000003078 -0.000002097 2 9 0.000000393 -0.000002207 -0.000000498 3 9 -0.000000285 0.000001476 0.000000248 4 8 -0.000000265 0.000001460 0.000000622 5 7 0.000000084 -0.000000939 0.000002993 6 7 0.000000051 -0.000000279 -0.000001425 7 7 -0.000000147 0.000000410 0.000003761 8 7 0.000000052 -0.000001000 0.000005334 9 7 -0.000000407 0.000002205 -0.000000560 10 6 -0.000000032 0.000000101 0.000000168 11 6 0.000000120 -0.000000376 -0.000001575 12 6 0.000000197 -0.000001288 0.000001357 13 6 -0.000000095 0.000000449 0.000000211 14 6 -0.000000124 0.000001063 -0.000002741 15 6 0.000000250 -0.000001032 -0.000001670 16 6 0.000000152 -0.000000695 -0.000000122 17 6 -0.000000365 0.000001988 0.000000542 18 6 0.000000264 -0.000001211 -0.000001624 19 6 0.000000069 -0.000000396 -0.000000112 20 6 -0.000000425 0.000002358 0.000000559 21 6 0.000000211 -0.000001737 0.000003938 22 6 0.000000537 -0.000002780 -0.000001970 23 6 -0.000000195 0.000001153 0.000000237 24 6 0.000000125 -0.000000506 -0.000001393 25 6 -0.000000196 0.000000316 0.000005169 26 6 0.000000272 -0.000001382 -0.000001665 27 6 -0.000000180 0.000001091 -0.000000916 28 6 0.000000144 -0.000000698 -0.000001426 29 6 -0.000000323 0.000001800 -0.000000721 30 6 -0.000000172 0.000000899 -0.000000961 31 6 -0.000000172 0.000001662 -0.000000800 32 1 0.000000275 -0.000001302 -0.000001971 33 1 0.000000226 -0.000001433 0.000001414 34 1 0.000000395 -0.000002400 0.000000994 35 1 -0.000000297 0.000001999 -0.000002385 36 1 -0.000000206 0.000001547 -0.000002724 37 1 -0.000000025 0.000000689 -0.000003976 38 1 -0.000000318 0.000001524 0.000001803 39 1 -0.000000534 0.000002912 0.000000786 40 1 0.000000245 -0.000001332 -0.000000376 41 1 -0.000000648 0.000003551 0.000000841 42 1 0.000000418 -0.000002872 0.000003595 43 1 0.000000722 -0.000003764 -0.000002164 44 1 -0.000000364 0.000001233 0.000006073 45 1 0.000000511 -0.000002616 -0.000002055 46 1 -0.000000297 0.000001775 -0.000000716 47 1 0.000000295 -0.000001378 -0.000001664 48 1 -0.000000524 0.000003040 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 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 0.000000079 RMS 0.000000009 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= -1.82D-12 DEPred=-1.34D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.54468121D-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: 0.88871 0.11129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 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0.00000 0.00000 2.11042 A73 2.07346 -0.00000 -0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 0.00000 -0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 0.00000 -0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 -0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D5 -2.80169 0.00000 -0.00000 0.00000 0.00000 -2.80169 D6 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-0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.743571D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716886 2.570072 2 9 0 -3.569142 -1.124056 1.740369 3 9 0 -7.011475 -1.113599 -1.428649 4 8 0 -0.871651 0.275447 -1.264316 5 7 0 -2.122068 2.042584 0.714939 6 7 0 1.547887 -1.021101 0.236548 7 7 0 -1.813703 2.737688 -0.402143 8 7 0 -3.474247 3.765177 0.724617 9 7 0 8.648134 0.957587 -1.666382 10 6 0 -1.559277 -0.214785 -0.140719 11 6 0 -0.888224 -1.566558 0.262673 12 6 0 -1.431729 0.804089 1.016684 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806522 -2.523755 -0.929627 15 6 0 0.476515 -1.386719 0.873044 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518355 -0.256792 -1.770156 18 6 0 2.650206 -0.972066 1.061015 19 6 0 -5.304776 -1.125914 0.179649 20 6 0 -4.850679 -0.470449 -2.111016 21 6 0 -3.113229 2.666940 1.370262 22 6 0 2.403005 -1.318243 2.367220 23 6 0 -5.723123 -0.901913 -1.123830 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654861 3.758624 -0.352589 26 6 0 5.122836 -0.581178 1.259924 27 6 0 4.015321 -0.150188 -0.842179 28 6 0 6.332338 -0.190388 0.709820 29 6 0 5.219936 0.242333 -1.403905 30 6 0 6.388329 0.225265 -0.629190 31 6 0 7.633878 0.628822 -1.201115 32 1 0 -1.530540 -2.010860 1.029087 33 1 0 -0.372757 1.027409 1.169515 34 1 0 -1.852051 0.410568 1.942028 35 1 0 -0.151250 -2.114451 -1.699847 36 1 0 -1.797562 -2.688140 -1.360260 37 1 0 -0.407129 -3.488988 -0.607534 38 1 0 -1.065085 1.231416 -1.326219 39 1 0 -2.813442 0.072281 -2.525208 40 1 0 -5.990429 -1.464583 0.947112 41 1 0 -5.210737 -0.308459 -3.120714 42 1 0 -3.527650 2.296565 2.297604 43 1 0 3.086166 -1.357599 3.203582 44 1 0 -2.668034 4.520429 -1.120070 45 1 0 5.101825 -0.905790 2.294940 46 1 0 3.106846 -0.138731 -1.433668 47 1 0 7.236260 -0.206902 1.309270 48 1 0 5.262443 0.563397 -2.439317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128545 4.804539 7 N 5.937190 4.752367 6.550036 2.773704 1.351343 8 N 7.162651 4.994533 6.399296 4.786185 2.189932 9 N 9.353060 12.853055 15.797774 9.552659 11.083554 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258188 9.978304 4.400788 5.655307 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836208 6.109231 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143080 5.873796 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637319 11.138141 5.197246 6.608150 25 C 7.079316 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722158 12.439992 6.560448 7.724622 27 C 4.975928 8.071063 11.084329 4.923603 6.700778 28 C 6.078851 9.998654 13.545579 7.484095 8.744322 29 C 6.293704 9.434054 12.306363 6.093276 7.850823 30 C 6.767361 10.324084 13.490235 7.287882 8.805464 31 C 8.192129 11.714631 14.750396 8.513102 10.042334 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279246 3.895068 7.443584 2.595742 2.072995 34 H 3.419289 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949542 6.938152 2.533827 5.195793 36 H 4.783438 3.898558 5.446903 3.106342 5.176051 37 H 3.817937 4.593896 7.066406 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872046 3.465961 6.136059 4.881241 2.131899 43 H 2.446990 6.818260 11.112131 6.188155 6.699276 44 H 8.012783 6.391739 7.120602 4.611688 3.131301 45 H 4.435238 8.691425 12.674397 7.053087 7.960776 46 H 4.906617 7.457493 10.165177 4.003582 6.059389 47 H 6.777928 10.852821 14.536720 8.520224 9.643221 48 H 7.117244 9.915351 12.429113 6.252253 8.165068 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687239 12.670894 0.000000 10 C 3.232173 2.974924 4.500668 10.387172 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431972 1.547241 13 C 4.673631 3.425574 4.414787 11.831379 1.535104 14 C 3.026744 5.382884 7.028794 10.102132 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930307 2.577881 17 C 5.502529 3.707319 4.733083 12.227384 2.548493 18 C 1.377410 5.985782 7.750068 6.865668 4.442678 19 C 6.853700 5.239608 5.250771 14.227877 3.868017 20 C 6.837830 4.736625 5.279763 13.581418 3.844575 21 C 6.050864 2.198907 1.324127 12.266733 3.605852 22 C 2.315013 6.473065 7.942379 7.775022 4.817370 23 C 7.398136 5.389907 5.500539 14.501211 4.333159 24 C 2.454108 6.699946 8.594399 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718769 4.127126 26 C 3.744475 7.867205 9.648170 4.833093 6.837154 27 C 2.830260 6.520045 8.595264 4.834194 5.618929 28 C 4.879041 8.727432 10.574299 3.510996 7.937354 29 C 4.215601 7.530099 9.619243 3.511841 6.911029 30 C 5.072751 8.581209 10.565707 2.592061 7.974753 31 C 6.467488 9.713004 11.701948 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959002 2.733402 4.160834 9.456409 2.160460 34 H 4.064224 3.303346 3.920077 11.116372 2.194224 35 H 2.798590 5.290656 7.175678 9.320284 2.832340 36 H 4.064584 5.509797 6.985935 11.067863 2.767949 37 H 3.259606 6.386872 7.987787 10.143519 3.502252 38 H 3.787307 1.919167 4.053385 9.723030 1.934201 39 H 5.276739 3.551237 4.963417 11.527753 2.709451 40 H 7.584708 6.076563 5.807845 15.066014 4.730802 41 H 7.580110 5.311260 5.864851 13.992364 4.714054 42 H 6.404368 3.228132 2.152663 12.874616 4.015818 43 H 3.358992 7.333576 8.684878 7.746749 5.836995 44 H 7.093867 2.103204 2.150176 11.876361 4.960919 45 H 4.108619 8.268839 9.891049 5.633875 7.126023 46 H 2.449194 5.792205 7.950439 5.653489 4.842541 47 H 5.845617 9.669610 11.438276 3.493412 8.914258 48 H 4.844462 7.677856 9.828104 3.495099 7.240510 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439256 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586222 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573361 7.050613 5.333497 3.584555 25 C 5.644211 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703765 8.343259 6.612490 4.731477 27 C 5.222218 5.834070 7.068996 5.375095 4.122396 28 C 7.364122 7.833511 9.448035 7.687374 5.979006 29 C 6.584769 7.100666 8.339051 6.647885 5.508025 30 C 7.546806 8.012319 9.451810 7.708000 6.309100 31 C 8.921244 9.334591 10.751232 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465052 7.199216 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359828 6.873496 8.608862 6.922731 4.862774 46 H 4.569119 5.243262 6.226866 4.610515 3.714436 47 H 8.303690 8.731651 10.430331 8.664110 6.875784 48 H 7.047565 7.537494 8.590399 6.974383 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309822 6.823136 4.539403 4.998123 22 C 6.662064 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806376 1.470258 9.272540 9.174833 25 C 4.909013 4.344961 7.247168 5.582476 5.079245 26 C 9.131672 9.162794 2.511226 10.497563 10.528366 27 C 8.125584 7.591362 2.482171 9.426579 8.962057 28 C 10.328408 10.158289 3.780536 11.686689 11.536698 29 C 9.446782 8.760193 3.762194 10.730764 10.120540 30 C 10.475698 9.983815 4.273635 11.798670 11.357602 31 C 11.821387 11.201804 5.702373 13.129904 12.565845 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123379 4.791470 4.169900 5.118118 35 H 4.555168 3.846198 4.095798 5.573916 4.995642 36 H 3.355000 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802749 7.097817 4.399691 5.370540 43 H 7.580682 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536675 45 H 9.252844 9.552680 2.745432 10.621688 10.892855 46 H 7.366182 6.634791 2.669534 8.621642 7.993187 47 H 11.257983 11.186916 4.656071 12.625300 12.564310 48 H 9.788228 8.844371 4.629661 11.017208 10.171128 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812901 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632908 7.936442 0.000000 26 C 8.854108 3.027680 11.109455 1.403571 9.051334 27 C 7.977928 3.776792 9.771475 1.403093 7.746602 28 C 9.890361 4.411200 12.214855 2.425722 9.873862 29 C 9.111331 4.959019 11.006283 2.426447 8.688037 30 C 10.011953 5.219549 12.173844 2.803580 9.712900 31 C 11.236824 6.624658 13.444650 4.232337 10.787669 32 H 4.950063 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651835 3.870960 34 H 2.647395 4.612492 5.109530 6.054387 4.137541 35 H 6.407854 4.868182 5.731302 4.899210 6.525043 36 H 6.153342 5.780613 4.319322 6.397740 6.581119 37 H 7.009287 4.632294 5.934586 5.357814 7.592442 38 H 3.677857 5.671851 5.127316 5.626450 3.140402 39 H 4.690076 7.285653 3.373301 7.430875 4.281886 40 H 5.052407 8.513981 2.162603 9.986605 6.332229 41 H 5.781125 9.439606 2.145292 9.847986 5.544022 42 H 1.081150 6.945815 5.172676 8.202889 3.150063 43 H 7.615148 1.080629 9.825361 2.948840 8.472395 44 H 3.136140 8.483320 6.223775 8.498372 1.081456 45 H 9.005917 2.731111 11.351982 2.165336 9.430394 46 H 7.377205 4.041458 8.868304 2.147003 7.039558 47 H 10.741257 5.070965 13.204114 3.408790 10.785241 48 H 9.438733 5.900826 11.160659 3.409767 8.789062 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141686 8.077184 7.520987 8.393963 33 H 5.726891 4.968791 6.830275 6.206211 7.042093 34 H 7.077986 6.518613 8.298416 7.825379 8.634197 35 H 6.239163 4.685535 7.179514 5.872959 7.027565 36 H 7.693930 6.363900 8.753243 7.604923 8.719587 37 H 6.520987 5.546234 7.618176 6.798590 7.744314 38 H 6.947230 5.287121 7.803130 6.362845 7.553249 39 H 8.816958 7.036625 9.704623 8.113039 9.396323 40 H 11.152709 10.249109 12.390741 11.580722 12.592616 41 H 11.227070 9.504574 12.162628 10.585355 11.875643 42 H 9.175462 8.528848 10.292004 9.718090 10.544337 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611890 8.158378 10.322160 8.977902 10.035293 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359723 3.254421 0.000000 34 H 9.995490 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260703 4.746758 0.000000 36 H 9.998981 2.497796 4.715414 4.528804 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720707 4.034410 2.598004 3.460426 3.488484 39 H 10.545590 4.314896 4.529922 4.582021 3.542639 40 H 13.950590 4.493968 6.149611 4.651046 6.443970 41 H 13.021040 5.801972 6.602776 6.117936 5.556877 42 H 11.815333 4.914417 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667959 5.394805 5.924298 44 H 11.012745 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841917 5.913957 7.086165 6.709246 46 H 4.597525 5.574529 4.499343 6.023929 3.819622 47 H 2.675550 8.954861 7.709747 9.131212 8.201757 48 H 2.676029 8.049922 6.707792 8.356768 6.084879 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416179 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358829 4.694182 43 H 6.815408 5.592007 6.667457 8.346794 9.353485 44 H 7.264907 8.338174 3.664635 4.667074 7.150659 45 H 8.008670 6.741353 7.463995 9.318900 11.187805 46 H 5.527938 4.924910 4.392477 6.023770 9.496653 47 H 9.741297 8.536253 8.827620 10.760004 13.291283 48 H 7.847326 7.205644 6.459323 8.091261 11.925089 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610274 0.000000 44 H 5.812579 4.167134 9.292793 0.000000 45 H 11.663406 9.204505 2.256688 10.073572 0.000000 46 H 8.488647 7.991845 4.794804 7.426665 4.297771 47 H 13.212222 11.095309 4.704869 11.240302 2.452713 48 H 10.531474 10.134497 6.345764 8.960524 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796264309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000595 -0.000003070 -0.000002111 2 9 0.000000405 -0.000002204 -0.000000487 3 9 -0.000000262 0.000001479 0.000000260 4 8 -0.000000278 0.000001459 0.000000617 5 7 0.000000096 -0.000000946 0.000003009 6 7 0.000000107 -0.000000247 -0.000001451 7 7 -0.000000169 0.000000393 0.000003741 8 7 0.000000054 -0.000000996 0.000005337 9 7 -0.000000350 0.000002226 -0.000000587 10 6 -0.000000019 0.000000092 0.000000180 11 6 0.000000087 -0.000000354 -0.000001583 12 6 0.000000188 -0.000001277 0.000001379 13 6 -0.000000077 0.000000456 0.000000191 14 6 -0.000000117 0.000001060 -0.000002739 15 6 0.000000211 -0.000001080 -0.000001628 16 6 0.000000110 -0.000000708 -0.000000119 17 6 -0.000000363 0.000001986 0.000000541 18 6 0.000000238 -0.000001221 -0.000001610 19 6 0.000000082 -0.000000391 -0.000000117 20 6 -0.000000438 0.000002353 0.000000572 21 6 0.000000210 -0.000001753 0.000003957 22 6 0.000000545 -0.000002790 -0.000001977 23 6 -0.000000212 0.000001155 0.000000229 24 6 0.000000127 -0.000000502 -0.000001404 25 6 -0.000000182 0.000000330 0.000005157 26 6 0.000000298 -0.000001384 -0.000001672 27 6 -0.000000158 0.000001106 -0.000000928 28 6 0.000000173 -0.000000678 -0.000001504 29 6 -0.000000256 0.000001810 -0.000000681 30 6 -0.000000105 0.000000925 -0.000000991 31 6 -0.000000392 0.000001589 -0.000000693 32 1 0.000000276 -0.000001296 -0.000001971 33 1 0.000000218 -0.000001432 0.000001411 34 1 0.000000402 -0.000002400 0.000000986 35 1 -0.000000294 0.000002002 -0.000002388 36 1 -0.000000208 0.000001549 -0.000002725 37 1 -0.000000025 0.000000689 -0.000003973 38 1 -0.000000308 0.000001532 0.000001800 39 1 -0.000000531 0.000002907 0.000000785 40 1 0.000000241 -0.000001329 -0.000000382 41 1 -0.000000646 0.000003551 0.000000836 42 1 0.000000424 -0.000002873 0.000003592 43 1 0.000000713 -0.000003762 -0.000002167 44 1 -0.000000364 0.000001234 0.000006064 45 1 0.000000515 -0.000002627 -0.000002051 46 1 -0.000000300 0.000001782 -0.000000713 47 1 0.000000274 -0.000001387 -0.000001671 48 1 -0.000000536 0.000003044 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001649 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 0.000000013 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 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.30144261D-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= 5.38259592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.225991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716889 2.570078 2 9 0 -3.569141 -1.124042 1.740377 3 9 0 -7.011478 -1.113602 -1.428637 4 8 0 -0.871651 0.275431 -1.264322 5 7 0 -2.122061 2.042587 0.714919 6 7 0 1.547885 -1.021103 0.236553 7 7 0 -1.813695 2.737680 -0.402169 8 7 0 -3.474231 3.765185 0.724587 9 7 0 8.648124 0.957618 -1.666371 10 6 0 -1.559276 -0.214791 -0.140721 11 6 0 -0.888226 -1.566562 0.262681 12 6 0 -1.431724 0.804093 1.016674 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806526 -2.523768 -0.929613 15 6 0 0.476513 -1.386722 0.873050 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518356 -0.256807 -1.770155 18 6 0 2.650205 -0.972070 1.061019 19 6 0 -5.304777 -1.125908 0.179659 20 6 0 -4.850681 -0.470463 -2.111012 21 6 0 -3.113216 2.666953 1.370240 22 6 0 2.403006 -1.318247 2.367223 23 6 0 -5.723125 -0.901917 -1.123821 24 6 0 3.945437 -0.566071 0.496042 25 6 0 -2.654849 3.758619 -0.352622 26 6 0 5.122846 -0.581245 1.259906 27 6 0 4.015304 -0.150117 -0.842155 28 6 0 6.332346 -0.190446 0.709804 29 6 0 5.219917 0.242413 -1.403878 30 6 0 6.388323 0.225280 -0.629183 31 6 0 7.633870 0.628846 -1.201106 32 1 0 -1.530543 -2.010857 1.029098 33 1 0 -0.372752 1.027410 1.169502 34 1 0 -1.852046 0.410580 1.942022 35 1 0 -0.151252 -2.114471 -1.699835 36 1 0 -1.797566 -2.688154 -1.360244 37 1 0 -0.407135 -3.489000 -0.607513 38 1 0 -1.065082 1.231400 -1.326233 39 1 0 -2.813444 0.072258 -2.525211 40 1 0 -5.990430 -1.464569 0.947126 41 1 0 -5.210740 -0.308481 -3.120711 42 1 0 -3.527636 2.296588 2.297587 43 1 0 3.086168 -1.357597 3.203585 44 1 0 -2.668021 4.520418 -1.120109 45 1 0 5.101845 -0.905920 2.294903 46 1 0 3.106820 -0.138610 -1.433628 47 1 0 7.236278 -0.207012 1.309238 48 1 0 5.262414 0.563534 -2.439273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081774 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804532 7 N 5.937200 4.752367 6.550035 2.773703 1.351343 8 N 7.162661 4.994535 6.399301 4.786186 2.189932 9 N 9.353059 12.853047 15.797772 9.552651 11.083527 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678131 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089025 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662301 18 C 2.538211 6.258186 9.978303 4.400789 5.655304 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965122 3.836210 6.109235 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143084 5.873801 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637315 11.138140 5.197244 6.608141 25 C 7.079326 5.390450 6.623939 4.017909 2.090042 26 C 4.703976 8.722163 12.439995 6.560459 7.724648 27 C 4.975927 8.071048 11.084322 4.923581 6.700722 28 C 6.078850 9.998657 13.545582 7.484103 8.744338 29 C 6.293703 9.434039 12.306356 6.093256 7.850768 30 C 6.767360 10.324077 13.490233 7.287876 8.805444 31 C 8.192128 11.714623 14.750393 8.513095 10.042310 32 H 2.768075 2.334147 6.073399 3.304698 4.108408 33 H 3.279257 3.895067 7.443584 2.595742 2.072995 34 H 3.419299 2.311739 6.348559 3.355605 2.059644 35 H 4.382079 4.949543 6.938154 2.533826 5.195792 36 H 4.783435 3.898561 5.446904 3.106341 5.176051 37 H 3.817929 4.593898 7.066406 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437525 39 H 6.470059 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457062 42 H 5.872056 3.465965 6.136065 4.881243 2.131899 43 H 2.446991 6.818260 11.112132 6.188159 6.699280 44 H 8.012793 6.391739 7.120603 4.611687 3.131301 45 H 4.435236 8.691438 12.674403 7.053108 7.960833 46 H 4.906616 7.457469 10.165165 4.003539 6.059296 47 H 6.777927 10.852829 14.536726 8.520239 9.643257 48 H 7.117243 9.915329 12.429102 6.252221 8.164986 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687211 12.670857 0.000000 10 C 3.232170 2.974923 4.500669 10.387163 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580223 2.428534 3.609047 10.431953 1.547241 13 C 4.673629 3.425573 4.414790 11.831373 1.535104 14 C 3.026746 5.382882 7.028795 10.102142 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522931 4.316390 4.697887 12.930300 2.577881 17 C 5.502528 3.707318 4.733087 12.227380 2.548493 18 C 1.377410 5.985781 7.750064 6.865667 4.442677 19 C 6.853699 5.239607 5.250775 14.227872 3.868017 20 C 6.837829 4.736624 5.279768 13.581415 3.844575 21 C 6.050857 2.198907 1.324127 12.266701 3.605854 22 C 2.315013 6.473071 7.942384 7.775020 4.817373 23 C 7.398135 5.389906 5.500544 14.501208 4.333159 24 C 2.454108 6.699937 8.594387 5.395640 5.552542 25 C 6.391857 1.323749 1.353444 11.718734 4.127126 26 C 3.744473 7.867234 9.648200 4.833092 6.837163 27 C 2.830263 6.519984 8.595197 4.834193 5.618909 28 C 4.879040 8.727451 10.574318 3.510996 7.937360 29 C 4.215603 7.530038 9.619174 3.511841 6.911010 30 C 5.072752 8.581188 10.565680 2.592061 7.974746 31 C 6.467488 9.712979 11.701915 1.163303 9.292473 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958994 2.733403 4.160833 9.456387 2.160460 34 H 4.064218 3.303346 3.920077 11.116354 2.194224 35 H 2.798592 5.290654 7.175679 9.320293 2.832340 36 H 4.064586 5.509795 6.985937 11.067873 2.767949 37 H 3.259611 6.386871 7.987789 10.143535 3.502252 38 H 3.787302 1.919165 4.053385 9.723014 1.934201 39 H 5.276738 3.551236 4.963420 11.527749 2.709451 40 H 7.584706 6.076562 5.807849 15.066009 4.730802 41 H 7.580109 5.311260 5.864856 13.992363 4.714054 42 H 6.404361 3.228132 2.152663 12.874584 4.015820 43 H 3.358992 7.333582 8.684882 7.746745 5.836998 44 H 7.093860 2.103204 2.150176 11.876324 4.960919 45 H 4.108614 8.268901 9.891117 5.633876 7.126041 46 H 2.449199 5.792100 7.950330 5.653489 4.842506 47 H 5.845615 9.669650 11.438320 3.493412 8.914270 48 H 4.844465 7.677762 9.827999 3.495098 7.240482 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909167 2.534299 3.632319 6.128109 5.437429 22 C 3.914456 4.586226 6.197326 4.756417 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573353 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172382 6.703784 8.343266 6.612476 4.731475 27 C 5.222221 5.834028 7.068981 5.375120 4.122398 28 C 7.364121 7.833522 9.448039 7.687364 5.979005 29 C 6.584772 7.100626 8.339037 6.647909 5.508027 30 C 7.546806 8.012303 9.451805 7.708007 6.309100 31 C 8.921244 9.334573 10.751226 9.014042 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734852 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102083 2.874217 3.940819 6.407424 5.623992 43 H 4.948574 5.465056 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359821 6.873540 8.608876 6.922701 4.862770 46 H 4.569125 5.243191 6.226840 4.610563 3.714439 47 H 8.303687 8.731677 10.430341 8.664092 6.875782 48 H 7.047570 7.537435 8.590378 6.974420 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385299 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777043 4.309825 6.823132 4.539407 4.998127 22 C 6.662064 7.301170 1.373723 8.014509 8.566756 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174832 25 C 4.909014 4.344962 7.247165 5.582477 5.079247 26 C 9.131677 9.162800 2.511226 10.497567 10.528371 27 C 8.125571 7.591351 2.482171 9.426568 8.962048 28 C 10.328411 10.158294 3.780536 11.686692 11.536702 29 C 9.446769 8.760182 3.762194 10.730753 10.120532 30 C 10.475693 9.983812 4.273635 11.798665 11.357600 31 C 11.821381 11.201800 5.702373 13.129899 12.565843 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139714 4.492841 3.626011 5.471877 5.749543 34 H 2.893113 4.123378 4.791467 4.169900 5.118117 35 H 4.555170 3.846199 4.095798 5.573918 4.995643 36 H 3.355002 3.006757 5.346973 4.136718 3.847507 37 H 4.532974 4.634490 4.297239 5.494609 5.578277 38 H 4.023927 2.903512 4.935342 5.079333 4.224095 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709093 4.802753 7.097812 4.399697 5.370546 43 H 7.580683 8.340837 2.220200 8.922206 9.592993 44 H 5.795696 4.895662 7.950363 6.365758 5.536676 45 H 9.252856 9.552691 2.745430 10.621696 10.892864 46 H 7.366160 6.634770 2.669534 8.621625 7.993172 47 H 11.257991 11.186924 4.656070 12.625306 12.564317 48 H 9.788209 8.844354 4.629661 11.017193 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076298 8.854080 0.000000 24 C 7.812890 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632909 7.936432 0.000000 26 C 8.854134 3.027681 11.109459 1.403571 9.051365 27 C 7.977868 3.776790 9.771466 1.403093 7.746535 28 C 9.890377 4.411200 12.214858 2.425722 9.873882 29 C 9.111270 4.959017 11.006275 2.426447 8.687968 30 C 10.011928 5.219547 12.173841 2.803580 9.712874 31 C 11.236795 6.624657 13.444646 4.232337 10.787638 32 H 4.950065 4.212256 4.841751 5.688401 6.038218 33 H 3.199772 3.826418 6.132547 4.651826 3.870960 34 H 2.647396 4.612495 5.109529 6.054380 4.137541 35 H 6.407855 4.868180 5.731304 4.899212 6.525042 36 H 6.153344 5.780611 4.319323 6.397743 6.581118 37 H 7.009289 4.632291 5.934587 5.357819 7.592441 38 H 3.677857 5.671856 5.127317 5.626445 3.140401 39 H 4.690079 7.285655 3.373301 7.430874 4.281887 40 H 5.052411 8.513980 2.162603 9.986602 6.332230 41 H 5.781129 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945818 5.172682 8.202877 3.150063 43 H 7.615151 1.080629 9.825362 2.948839 8.472400 44 H 3.136140 8.483326 6.223776 8.498361 1.081456 45 H 9.005979 2.731113 11.351990 2.165336 9.430462 46 H 7.377107 4.041456 8.868289 2.147004 7.039446 47 H 10.741295 5.070965 13.204120 3.408789 10.785286 48 H 9.438641 5.900824 11.160646 3.409767 8.788955 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520991 8.393964 33 H 5.726914 4.968740 6.830288 6.206163 7.042075 34 H 7.078003 6.518575 8.298426 7.825343 8.634183 35 H 6.239148 4.685563 7.179504 5.872985 7.027572 36 H 7.693917 6.363923 8.753234 7.604945 8.719594 37 H 6.520965 5.546275 7.618162 6.798629 7.744326 38 H 6.947247 5.287083 7.803142 6.362808 7.553237 39 H 8.816965 7.036613 9.704628 8.113028 9.396321 40 H 11.152713 10.249099 12.390743 11.580712 12.592611 41 H 11.227075 9.504567 12.162632 10.585348 11.875642 42 H 9.175486 8.528792 10.292018 9.718032 10.544313 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611923 8.158308 10.322182 8.977829 10.035267 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359703 3.254422 0.000000 34 H 9.995474 2.607710 1.779207 0.000000 35 H 8.269380 3.059453 4.260701 4.746757 0.000000 36 H 9.998989 2.497797 4.715414 4.528805 1.776171 37 H 9.053550 2.474963 4.853547 4.877972 1.774253 38 H 8.720693 4.034410 2.598004 3.460425 3.488483 39 H 10.545587 4.314895 4.529922 4.582021 3.542639 40 H 13.950585 4.493968 6.149611 4.651045 6.443972 41 H 13.021039 5.801970 6.602777 6.117935 5.556879 42 H 11.815304 4.914420 3.582831 2.547754 6.843741 43 H 6.635424 5.144819 4.667963 5.394808 5.924296 44 H 11.012713 6.969254 4.765678 5.189723 7.119828 45 H 4.581345 6.841909 5.914010 7.086206 6.709215 46 H 4.597525 5.574537 4.499257 6.023867 3.819676 47 H 2.675549 8.954857 7.709777 9.131236 8.201739 48 H 2.676028 8.049928 6.707722 8.356715 6.084921 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163705 4.706426 2.416181 0.000000 40 H 4.939759 6.139088 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358833 4.694188 43 H 6.815407 5.592004 6.667461 8.346796 9.353485 44 H 7.264906 8.338173 3.664634 4.667074 7.150659 45 H 8.008641 6.741304 7.464030 9.318912 11.187813 46 H 5.527980 4.924983 4.392405 6.023748 9.496637 47 H 9.741280 8.536225 8.827644 10.760013 13.291289 48 H 7.847362 7.205703 6.459265 8.091243 11.925074 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610276 0.000000 44 H 5.812580 4.167134 9.292798 0.000000 45 H 11.663414 9.204565 2.256695 10.073643 0.000000 46 H 8.488634 7.991755 4.794799 7.426549 4.297770 47 H 13.212229 11.095345 4.704871 11.240350 2.452714 48 H 10.531463 10.134411 6.345758 8.960409 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799401675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3497 3067. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000607 -0.000003081 -0.000001991 2 9 0.000000401 -0.000002214 -0.000000471 3 9 -0.000000220 0.000001486 0.000000262 4 8 -0.000000215 0.000001388 0.000000613 5 7 0.000000081 -0.000001040 0.000003105 6 7 0.000000211 -0.000000206 -0.000001426 7 7 -0.000000093 0.000000458 0.000003714 8 7 0.000000078 -0.000001111 0.000005320 9 7 -0.000000406 0.000002200 -0.000000561 10 6 -0.000000019 0.000000133 0.000000143 11 6 0.000000062 -0.000000393 -0.000001634 12 6 0.000000194 -0.000001328 0.000001369 13 6 -0.000000041 0.000000455 0.000000253 14 6 -0.000000115 0.000001057 -0.000002750 15 6 0.000000237 -0.000001052 -0.000001681 16 6 0.000000069 -0.000000710 -0.000000111 17 6 -0.000000412 0.000001992 0.000000465 18 6 0.000000270 -0.000001243 -0.000001636 19 6 0.000000077 -0.000000391 -0.000000144 20 6 -0.000000433 0.000002354 0.000000584 21 6 0.000000163 -0.000001607 0.000003897 22 6 0.000000526 -0.000002748 -0.000002066 23 6 -0.000000239 0.000001140 0.000000249 24 6 0.000000113 -0.000000507 -0.000001373 25 6 -0.000000284 0.000000425 0.000005212 26 6 0.000000108 -0.000001394 -0.000001689 27 6 -0.000000222 0.000001039 -0.000000805 28 6 0.000000122 -0.000000766 -0.000001162 29 6 -0.000000550 0.000001777 -0.000000855 30 6 -0.000000220 0.000000888 -0.000000956 31 6 0.000000103 0.000001752 -0.000000924 32 1 0.000000260 -0.000001295 -0.000001954 33 1 0.000000257 -0.000001446 0.000001412 34 1 0.000000398 -0.000002397 0.000000995 35 1 -0.000000290 0.000002005 -0.000002390 36 1 -0.000000206 0.000001550 -0.000002717 37 1 -0.000000025 0.000000691 -0.000003970 38 1 -0.000000364 0.000001536 0.000001818 39 1 -0.000000519 0.000002923 0.000000784 40 1 0.000000253 -0.000001330 -0.000000381 41 1 -0.000000644 0.000003554 0.000000840 42 1 0.000000451 -0.000002874 0.000003569 43 1 0.000000686 -0.000003764 -0.000002190 44 1 -0.000000351 0.000001224 0.000006070 45 1 0.000000545 -0.000002580 -0.000002081 46 1 -0.000000259 0.000001761 -0.000000717 47 1 0.000000347 -0.000001352 -0.000001660 48 1 -0.000000490 0.000003039 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001649 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 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 4.14D-11 DEPred=-5.23D-12 R=-7.92D+00 Trust test=-7.92D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.04254251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22453 0.77547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 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-3.14015 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 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 0.000029 0.000004 NO Predicted change in Energy=-2.317635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716891 2.570072 2 9 0 -3.569141 -1.124051 1.740372 3 9 0 -7.011477 -1.113598 -1.428642 4 8 0 -0.871652 0.275441 -1.264320 5 7 0 -2.122064 2.042585 0.714932 6 7 0 1.547886 -1.021102 0.236548 7 7 0 -1.813700 2.737685 -0.402151 8 7 0 -3.474239 3.765179 0.724609 9 7 0 8.648130 0.957600 -1.666376 10 6 0 -1.559276 -0.214787 -0.140721 11 6 0 -0.888225 -1.566560 0.262674 12 6 0 -1.431726 0.804090 1.016680 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806524 -2.523760 -0.929625 15 6 0 0.476514 -1.386721 0.873044 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518356 -0.256797 -1.770156 18 6 0 2.650205 -0.972069 1.061016 19 6 0 -5.304776 -1.125911 0.179654 20 6 0 -4.850681 -0.470452 -2.111013 21 6 0 -3.113222 2.666944 1.370256 22 6 0 2.403005 -1.318247 2.367220 23 6 0 -5.723125 -0.901913 -1.123825 24 6 0 3.945438 -0.566071 0.496040 25 6 0 -2.654856 3.758622 -0.352599 26 6 0 5.122838 -0.581194 1.259921 27 6 0 4.015317 -0.150170 -0.842173 28 6 0 6.332339 -0.190400 0.709818 29 6 0 5.219930 0.242354 -1.403897 30 6 0 6.388327 0.225271 -0.629186 31 6 0 7.633875 0.628832 -1.201110 32 1 0 -1.530541 -2.010860 1.029088 33 1 0 -0.372754 1.027408 1.169509 34 1 0 -1.852047 0.410571 1.942025 35 1 0 -0.151250 -2.114458 -1.699846 36 1 0 -1.797564 -2.688144 -1.360258 37 1 0 -0.407132 -3.488993 -0.607530 38 1 0 -1.065084 1.231410 -1.326225 39 1 0 -2.813444 0.072273 -2.525209 40 1 0 -5.990429 -1.464576 0.947119 41 1 0 -5.210740 -0.308465 -3.120712 42 1 0 -3.527641 2.296572 2.297600 43 1 0 3.086166 -1.357603 3.203582 44 1 0 -2.668029 4.520425 -1.120082 45 1 0 5.101829 -0.905821 2.294932 46 1 0 3.106840 -0.138702 -1.433658 47 1 0 7.236262 -0.206926 1.309265 48 1 0 5.262436 0.563432 -2.439305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081767 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334421 8.720328 3.128545 4.804535 7 N 5.937194 4.752367 6.550035 2.773704 1.351343 8 N 7.162655 4.994532 6.399297 4.786186 2.189932 9 N 9.353060 12.853051 15.797775 9.552656 11.083542 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678125 2.968164 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008092 10.152976 5.143083 5.873797 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637316 11.138141 5.197246 6.608145 25 C 7.079320 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722157 12.439993 6.560451 7.724625 27 C 4.975927 8.071058 11.084328 4.923598 6.700761 28 C 6.078851 9.998652 13.545580 7.484097 8.744322 29 C 6.293704 9.434048 12.306362 6.093271 7.850806 30 C 6.767360 10.324080 13.490235 7.287881 8.805455 31 C 8.192129 11.714627 14.750396 8.513100 10.042323 32 H 2.768075 2.334148 6.073399 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072996 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949543 6.938155 2.533826 5.195793 36 H 4.783436 3.898561 5.446905 3.106341 5.176052 37 H 3.817934 4.593898 7.066407 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872048 3.465961 6.136062 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188158 6.699277 44 H 8.012787 6.391738 7.120601 4.611688 3.131301 45 H 4.435237 8.691425 12.674398 7.053093 7.960786 46 H 4.906617 7.457486 10.165176 4.003572 6.059363 47 H 6.777928 10.852821 14.536722 8.520228 9.643226 48 H 7.117244 9.915344 12.429112 6.252245 8.165044 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954742 2.254490 0.000000 9 N 7.612480 10.687228 12.670878 0.000000 10 C 3.232172 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580226 2.428534 3.609047 10.431963 1.547241 13 C 4.673630 3.425574 4.414788 11.831377 1.535104 14 C 3.026745 5.382883 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697884 12.930304 2.577881 17 C 5.502530 3.707319 4.733085 12.227384 2.548493 18 C 1.377410 5.985781 7.750065 6.865668 4.442677 19 C 6.853700 5.239608 5.250772 14.227876 3.868017 20 C 6.837830 4.736624 5.279765 13.581419 3.844575 21 C 6.050860 2.198907 1.324127 12.266719 3.605853 22 C 2.315013 6.473067 7.942380 7.775022 4.817371 23 C 7.398136 5.389906 5.500540 14.501211 4.333159 24 C 2.454108 6.699942 8.594393 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718756 4.127126 26 C 3.744475 7.867210 9.648173 4.833093 6.837156 27 C 2.830261 6.520028 8.595244 4.834193 5.618923 28 C 4.879041 8.727434 10.574299 3.510996 7.937355 29 C 4.215601 7.530081 9.619222 3.511841 6.911023 30 C 5.072751 8.581201 10.565696 2.592061 7.974751 31 C 6.467488 9.712994 11.701935 1.163303 9.292478 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958997 2.733403 4.160834 9.456398 2.160460 34 H 4.064220 3.303346 3.920077 11.116363 2.194224 35 H 2.798591 5.290656 7.175679 9.320287 2.832341 36 H 4.064585 5.509796 6.985935 11.067867 2.767949 37 H 3.259609 6.386872 7.987788 10.143526 3.502252 38 H 3.787306 1.919167 4.053386 9.723025 1.934201 39 H 5.276739 3.551237 4.963419 11.527753 2.709451 40 H 7.584707 6.076562 5.807845 15.066012 4.730802 41 H 7.580111 5.311260 5.864853 13.992366 4.714054 42 H 6.404364 3.228132 2.152663 12.874602 4.015819 43 H 3.358992 7.333579 8.684879 7.746748 5.836996 44 H 7.093864 2.103204 2.150176 11.876348 4.960919 45 H 4.108618 8.268853 9.891061 5.633875 7.126026 46 H 2.449195 5.792177 7.950409 5.653489 4.842532 47 H 5.845616 9.669617 11.438282 3.493412 8.914260 48 H 4.844463 7.677829 9.828074 3.495099 7.240502 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839293 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586222 6.197325 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180837 6.531313 24 C 4.941633 5.573356 7.050612 5.333498 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703766 8.343260 6.612488 4.731477 27 C 5.222219 5.834057 7.068992 5.375102 4.122396 28 C 7.364122 7.833510 9.448035 7.687373 5.979006 29 C 6.584770 7.100653 8.339048 6.647892 5.508026 30 C 7.546806 8.012311 9.451809 7.708003 6.309100 31 C 8.921244 9.334582 10.751230 9.014037 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129725 35 H 2.166750 4.187726 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359826 6.873504 8.608865 6.922725 4.862773 46 H 4.569121 5.243242 6.226860 4.610528 3.714437 47 H 8.303689 8.731654 10.430333 8.664107 6.875784 48 H 7.047566 7.537476 8.590394 6.974393 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777040 4.309823 6.823133 4.539404 4.998125 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806377 1.470258 9.272539 9.174834 25 C 4.909013 4.344961 7.247166 5.582475 5.079246 26 C 9.131672 9.162796 2.511226 10.497563 10.528368 27 C 8.125580 7.591360 2.482171 9.426576 8.962056 28 C 10.328407 10.158291 3.780536 11.686689 11.536700 29 C 9.446778 8.760191 3.762194 10.730761 10.120539 30 C 10.475696 9.983815 4.273635 11.798668 11.357603 31 C 11.821385 11.201804 5.702373 13.129902 12.565846 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995644 36 H 3.355002 3.006758 5.346974 4.136719 3.847508 37 H 4.532974 4.634491 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709089 4.802751 7.097812 4.399693 5.370543 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795695 4.895661 7.950365 6.365757 5.536675 45 H 9.252846 9.552683 2.745432 10.621688 10.892858 46 H 7.366176 6.634787 2.669534 8.621638 7.993185 47 H 11.257983 11.186918 4.656070 12.625300 12.564312 48 H 9.788223 8.844368 4.629661 11.017205 10.171127 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812895 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936437 0.000000 26 C 8.854109 3.027680 11.109456 1.403571 9.051339 27 C 7.977910 3.776791 9.771473 1.403093 7.746583 28 C 9.890359 4.411200 12.214856 2.425722 9.873863 29 C 9.111311 4.959019 11.006282 2.426447 8.688016 30 C 10.011941 5.219548 12.173844 2.803580 9.712889 31 C 11.236811 6.624658 13.444649 4.232337 10.787657 32 H 4.950063 4.212255 4.841751 5.688401 6.038217 33 H 3.199773 3.826414 6.132547 4.651829 3.870960 34 H 2.647395 4.612491 5.109530 6.054381 4.137541 35 H 6.407855 4.868182 5.731305 4.899211 6.525043 36 H 6.153343 5.780612 4.319324 6.397742 6.581118 37 H 7.009288 4.632293 5.934587 5.357817 7.592442 38 H 3.677857 5.671854 5.127316 5.626449 3.140401 39 H 4.690078 7.285654 3.373301 7.430876 4.281887 40 H 5.052408 8.513979 2.162603 9.986603 6.332229 41 H 5.781127 9.439606 2.145292 9.847987 5.544023 42 H 1.081150 6.945814 5.172679 8.202881 3.150063 43 H 7.615148 1.080629 9.825360 2.948839 8.472397 44 H 3.136140 8.483322 6.223775 8.498367 1.081456 45 H 9.005928 2.731112 11.351984 2.165336 9.430408 46 H 7.377178 4.041458 8.868301 2.147003 7.039528 47 H 10.741261 5.070965 13.204115 3.408790 10.785248 48 H 9.438706 5.900826 11.160657 3.409767 8.789032 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077183 7.520988 8.393964 33 H 5.726893 4.968774 6.830273 6.206194 7.042083 34 H 7.077985 6.518600 8.298414 7.825366 8.634189 35 H 6.239160 4.685543 7.179513 5.872966 7.027568 36 H 7.693928 6.363906 8.753242 7.604929 8.719590 37 H 6.520984 5.546246 7.618175 6.798601 7.744319 38 H 6.947234 5.287112 7.803133 6.362836 7.553246 39 H 8.816961 7.036624 9.704625 8.113038 9.396324 40 H 11.152709 10.249106 12.390740 11.580719 12.592614 41 H 11.227072 9.504574 12.162630 10.585355 11.875645 42 H 9.175462 8.528830 10.292001 9.718071 10.544325 43 H 2.920387 4.323117 4.256625 5.323690 5.300931 44 H 9.611896 8.158359 10.322162 8.977881 10.035284 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359713 3.254422 0.000000 34 H 9.995481 2.607710 1.779207 0.000000 35 H 8.269374 3.059453 4.260701 4.746757 0.000000 36 H 9.998984 2.497797 4.715414 4.528805 1.776171 37 H 9.053541 2.474963 4.853547 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488483 39 H 10.545591 4.314895 4.529922 4.582021 3.542640 40 H 13.950588 4.493968 6.149611 4.651046 6.443972 41 H 13.021042 5.801970 6.602777 6.117936 5.556880 42 H 11.815319 4.914418 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667960 5.394804 5.924297 44 H 11.012734 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841915 5.913967 7.086171 6.709239 46 H 4.597525 5.574531 4.499318 6.023910 3.819636 47 H 2.675550 8.954860 7.709750 9.131213 8.201754 48 H 2.676029 8.049924 6.707770 8.356751 6.084891 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358832 4.694184 43 H 6.815408 5.592006 6.667460 8.346796 9.353483 44 H 7.264906 8.338174 3.664635 4.667075 7.150658 45 H 8.008664 6.741343 7.464004 9.318904 11.187805 46 H 5.527949 4.924930 4.392460 6.023767 9.496649 47 H 9.741294 8.536249 8.827626 10.760007 13.291283 48 H 7.847336 7.205661 6.459308 8.091258 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485038 7.610272 0.000000 44 H 5.812579 4.167134 9.292796 0.000000 45 H 11.663409 9.204514 2.256690 10.073587 0.000000 46 H 8.488646 7.991820 4.794803 7.426635 4.297770 47 H 13.212225 11.095311 4.704870 11.240310 2.452713 48 H 10.531474 10.134471 6.345762 8.960492 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797741625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2440 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2722 1530. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000587 -0.000003069 -0.000002140 2 9 0.000000394 -0.000002206 -0.000000500 3 9 -0.000000286 0.000001475 0.000000251 4 8 -0.000000284 0.000001482 0.000000624 5 7 0.000000213 -0.000000915 0.000002807 6 7 0.000000006 -0.000000290 -0.000001421 7 7 -0.000000272 0.000000385 0.000003926 8 7 -0.000000024 -0.000000822 0.000005258 9 7 -0.000000382 0.000002217 -0.000000570 10 6 -0.000000017 0.000000105 0.000000207 11 6 0.000000141 -0.000000364 -0.000001531 12 6 0.000000173 -0.000001224 0.000001379 13 6 -0.000000102 0.000000444 0.000000175 14 6 -0.000000124 0.000001061 -0.000002730 15 6 0.000000204 -0.000001046 -0.000001677 16 6 0.000000167 -0.000000694 -0.000000118 17 6 -0.000000363 0.000001986 0.000000553 18 6 0.000000294 -0.000001214 -0.000001596 19 6 0.000000060 -0.000000397 -0.000000115 20 6 -0.000000418 0.000002358 0.000000565 21 6 0.000000283 -0.000001883 0.000003987 22 6 0.000000535 -0.000002783 -0.000001966 23 6 -0.000000196 0.000001156 0.000000223 24 6 0.000000089 -0.000000506 -0.000001428 25 6 -0.000000098 0.000000226 0.000005130 26 6 0.000000338 -0.000001382 -0.000001668 27 6 -0.000000151 0.000001118 -0.000000944 28 6 0.000000175 -0.000000683 -0.000001513 29 6 -0.000000280 0.000001810 -0.000000672 30 6 -0.000000157 0.000000898 -0.000000946 31 6 -0.000000285 0.000001623 -0.000000749 32 1 0.000000287 -0.000001299 -0.000001987 33 1 0.000000192 -0.000001443 0.000001412 34 1 0.000000404 -0.000002399 0.000000985 35 1 -0.000000294 0.000001999 -0.000002395 36 1 -0.000000209 0.000001545 -0.000002730 37 1 -0.000000025 0.000000686 -0.000003981 38 1 -0.000000305 0.000001512 0.000001793 39 1 -0.000000539 0.000002907 0.000000793 40 1 0.000000241 -0.000001332 -0.000000373 41 1 -0.000000648 0.000003550 0.000000842 42 1 0.000000381 -0.000002882 0.000003656 43 1 0.000000733 -0.000003763 -0.000002153 44 1 -0.000000378 0.000001245 0.000006079 45 1 0.000000509 -0.000002636 -0.000002035 46 1 -0.000000304 0.000001785 -0.000000712 47 1 0.000000271 -0.000001392 -0.000001674 48 1 -0.000000534 0.000003047 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000025 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= -1.18D-11 DEPred=-2.32D-11 R= 5.10D-01 Trust test= 5.10D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.77104536D-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: 0.65654 0.34346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 -0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 -0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 -0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 -0.00000 0.00000 2.07173 A72 2.11042 -0.00000 -0.00000 0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 -0.00000 0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 -0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 -0.00000 0.00000 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-3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 -0.00000 -0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 -0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 0.00000 0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 0.00000 -0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 -0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 0.00000 -0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 -0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 -0.00000 -0.00000 -0.00000 -0.88932 D39 1.15858 -0.00000 -0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 -0.00000 -0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 0.00000 -0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 -0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 -0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 -0.00000 -0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 -0.00000 -0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 -0.00000 -0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 0.00000 -0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 0.00000 -0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 -0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 -0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 -0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 -0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 -0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 -0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 -0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 0.00000 -0.00000 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0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 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=-3.642166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716881 2.570076 2 9 0 -3.569143 -1.124051 1.740372 3 9 0 -7.011475 -1.113603 -1.428648 4 8 0 -0.871651 0.275442 -1.264317 5 7 0 -2.122067 2.042586 0.714932 6 7 0 1.547887 -1.021101 0.236550 7 7 0 -1.813701 2.737686 -0.402151 8 7 0 -3.474245 3.765179 0.724604 9 7 0 8.648131 0.957594 -1.666380 10 6 0 -1.559277 -0.214786 -0.140719 11 6 0 -0.888224 -1.566558 0.262678 12 6 0 -1.431729 0.804092 1.016682 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806523 -2.523759 -0.929620 15 6 0 0.476515 -1.386717 0.873048 16 6 0 -3.968857 -0.899541 0.467971 17 6 0 -3.518354 -0.256798 -1.770156 18 6 0 2.650206 -0.972066 1.061017 19 6 0 -5.304776 -1.125914 0.179651 20 6 0 -4.850678 -0.470455 -2.111016 21 6 0 -3.113228 2.666944 1.370252 22 6 0 2.403006 -1.318239 2.367223 23 6 0 -5.723123 -0.901917 -1.123829 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654859 3.758622 -0.352602 26 6 0 5.122842 -0.581210 1.259915 27 6 0 4.015314 -0.150156 -0.842169 28 6 0 6.332343 -0.190418 0.709811 29 6 0 5.219928 0.242367 -1.403894 30 6 0 6.388328 0.225268 -0.629189 31 6 0 7.633876 0.628827 -1.201113 32 1 0 -1.530540 -2.010858 1.029093 33 1 0 -0.372757 1.027411 1.169512 34 1 0 -1.852051 0.410574 1.942027 35 1 0 -0.151250 -2.114458 -1.699841 36 1 0 -1.797562 -2.688145 -1.360252 37 1 0 -0.407129 -3.488991 -0.607524 38 1 0 -1.065084 1.231411 -1.326223 39 1 0 -2.813441 0.072272 -2.525209 40 1 0 -5.990430 -1.464580 0.947115 41 1 0 -5.210736 -0.308468 -3.120715 42 1 0 -3.527649 2.296573 2.297596 43 1 0 3.086167 -1.357591 3.203585 44 1 0 -2.668031 4.520425 -1.120085 45 1 0 5.101836 -0.905850 2.294922 46 1 0 3.106835 -0.138675 -1.433649 47 1 0 7.236270 -0.206957 1.309253 48 1 0 5.262431 0.563457 -2.439299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081765 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334423 8.720327 3.128544 4.804538 7 N 5.937191 4.752368 6.550036 2.773704 1.351343 8 N 7.162653 4.994533 6.399297 4.786185 2.189932 9 N 9.353059 12.853054 15.797773 9.552656 11.083548 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678124 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914321 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024674 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400787 5.655307 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836209 6.109231 4.205343 1.342262 22 C 1.712383 6.008096 10.152978 5.143080 5.873798 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637319 11.138140 5.197245 6.608150 25 C 7.079317 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722163 12.439994 6.560453 7.724638 27 C 4.975927 8.071058 11.084325 4.923593 6.700756 28 C 6.078851 9.998658 13.545580 7.484099 8.744335 29 C 6.293704 9.434049 12.306359 6.093267 7.850803 30 C 6.767360 10.324084 13.490234 7.287880 8.805460 31 C 8.192129 11.714630 14.750394 8.513099 10.042329 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279247 3.895068 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938151 2.533827 5.195793 36 H 4.783437 3.898558 5.446902 3.106343 5.176051 37 H 3.817936 4.593896 7.066405 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465962 6.136060 4.881241 2.131899 43 H 2.446990 6.818261 11.112132 6.188155 6.699276 44 H 8.012784 6.391739 7.120603 4.611688 3.131301 45 H 4.435237 8.691433 12.674400 7.053096 7.960805 46 H 4.906616 7.457483 10.165171 4.003563 6.059350 47 H 6.777928 10.852828 14.536723 8.520231 9.643243 48 H 7.117244 9.915343 12.429107 6.252239 8.165036 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687232 12.670886 0.000000 10 C 3.232172 2.974924 4.500668 10.387170 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431968 1.547241 13 C 4.673631 3.425575 4.414788 11.831377 1.535104 14 C 3.026744 5.382884 7.028794 10.102134 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316391 4.697884 12.930305 2.577881 17 C 5.502529 3.707319 4.733083 12.227382 2.548493 18 C 1.377410 5.985782 7.750069 6.865668 4.442678 19 C 6.853700 5.239609 5.250772 14.227876 3.868017 20 C 6.837829 4.736625 5.279764 13.581416 3.844575 21 C 6.050863 2.198907 1.324127 12.266727 3.605852 22 C 2.315013 6.473066 7.942381 7.775021 4.817371 23 C 7.398136 5.389908 5.500540 14.501210 4.333159 24 C 2.454107 6.699944 8.594398 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718761 4.127126 26 C 3.744474 7.867221 9.648190 4.833093 6.837160 27 C 2.830261 6.520020 8.595238 4.834194 5.618921 28 C 4.879040 8.727444 10.574315 3.510996 7.937358 29 C 4.215602 7.530076 9.619218 3.511841 6.911021 30 C 5.072752 8.581204 10.565702 2.592061 7.974752 31 C 6.467488 9.712998 11.701942 1.163303 9.292480 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160834 9.456405 2.160460 34 H 4.064224 3.303346 3.920077 11.116369 2.194224 35 H 2.798590 5.290656 7.175678 9.320286 2.832340 36 H 4.064584 5.509797 6.985935 11.067866 2.767950 37 H 3.259606 6.386872 7.987787 10.143522 3.502252 38 H 3.787306 1.919167 4.053385 9.723026 1.934201 39 H 5.276738 3.551237 4.963417 11.527750 2.709451 40 H 7.584707 6.076564 5.807846 15.066013 4.730802 41 H 7.580109 5.311261 5.864852 13.992362 4.714054 42 H 6.404368 3.228132 2.152663 12.874611 4.015818 43 H 3.358992 7.333576 8.684879 7.746747 5.836995 44 H 7.093865 2.103204 2.150176 11.876352 4.960919 45 H 4.108616 8.268870 9.891086 5.633875 7.126032 46 H 2.449196 5.792160 7.950393 5.653489 4.842526 47 H 5.845616 9.669633 11.438304 3.493412 8.914265 48 H 4.844464 7.677818 9.828062 3.495099 7.240499 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451842 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941632 5.573361 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703777 8.343263 6.612482 4.731476 27 C 5.222219 5.834055 7.068990 5.375105 4.122397 28 C 7.364121 7.833520 9.448038 7.687368 5.979005 29 C 6.584770 7.100652 8.339045 6.647894 5.508026 30 C 7.546806 8.012316 9.451809 7.708001 6.309100 31 C 8.921244 9.334588 10.751230 9.014036 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359824 6.873519 8.608869 6.922716 4.862772 46 H 4.569122 5.243233 6.226854 4.610536 3.714438 47 H 8.303688 8.731668 10.430337 8.664100 6.875783 48 H 7.047567 7.537472 8.590390 6.974398 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309822 6.823137 4.539404 4.998123 22 C 6.662065 7.301169 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909014 4.344961 7.247168 5.582477 5.079246 26 C 9.131676 9.162797 2.511226 10.497566 10.528368 27 C 8.125579 7.591356 2.482171 9.426574 8.962052 28 C 10.328411 10.158291 3.780536 11.686692 11.536700 29 C 9.446777 8.760187 3.762194 10.730759 10.120535 30 C 10.475697 9.983814 4.273635 11.798669 11.357600 31 C 11.821386 11.201802 5.702373 13.129902 12.565844 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749543 34 H 2.893114 4.123379 4.791471 4.169900 5.118117 35 H 4.555168 3.846197 4.095797 5.573916 4.995641 36 H 3.354999 3.006758 5.346973 4.136715 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709088 4.802749 7.097818 4.399691 5.370540 43 H 7.580683 8.340836 2.220200 8.922207 9.592992 44 H 5.795697 4.895662 7.950365 6.365758 5.536676 45 H 9.252851 9.552685 2.745431 10.621693 10.892859 46 H 7.366172 6.634781 2.669534 8.621634 7.993179 47 H 11.257988 11.186920 4.656070 12.625304 12.564313 48 H 9.788220 8.844363 4.629661 11.017201 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076294 8.854080 0.000000 24 C 7.812901 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632908 7.936441 0.000000 26 C 8.854125 3.027681 11.109457 1.403571 9.051352 27 C 7.977906 3.776791 9.771470 1.403093 7.746575 28 C 9.890375 4.411200 12.214857 2.425722 9.873876 29 C 9.111309 4.959018 11.006279 2.426447 8.688010 30 C 10.011948 5.219548 12.173843 2.803580 9.712894 31 C 11.236819 6.624658 13.444648 4.232337 10.787662 32 H 4.950063 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826414 6.132547 4.651835 3.870960 34 H 2.647395 4.612494 5.109530 6.054387 4.137541 35 H 6.407854 4.868182 5.731301 4.899209 6.525042 36 H 6.153342 5.780613 4.319321 6.397740 6.581119 37 H 7.009288 4.632293 5.934586 5.357813 7.592442 38 H 3.677857 5.671852 5.127317 5.626448 3.140401 39 H 4.690076 7.285653 3.373301 7.430874 4.281886 40 H 5.052408 8.513982 2.162603 9.986605 6.332230 41 H 5.781125 9.439606 2.145292 9.847985 5.544023 42 H 1.081150 6.945818 5.172676 8.202889 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472395 44 H 3.136140 8.483321 6.223776 8.498370 1.081456 45 H 9.005951 2.731112 11.351986 2.165336 9.430429 46 H 7.377164 4.041457 8.868296 2.147004 7.039510 47 H 10.741282 5.070965 13.204117 3.408790 10.785267 48 H 9.438697 5.900825 11.160653 3.409767 8.789019 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141688 8.077183 7.520989 8.393964 33 H 5.726906 4.968772 6.830286 6.206194 7.042090 34 H 7.077998 6.518600 8.298425 7.825367 8.634196 35 H 6.239154 4.685546 7.179508 5.872969 7.027566 36 H 7.693923 6.363909 8.753238 7.604931 8.719589 37 H 6.520974 5.546250 7.618166 6.798604 7.744316 38 H 6.947239 5.287105 7.803138 6.362831 7.553246 39 H 8.816961 7.036619 9.704624 8.113033 9.396321 40 H 11.152712 10.249105 12.390744 11.580718 12.592615 41 H 11.227072 9.504569 12.162629 10.585350 11.875641 42 H 9.175479 8.528828 10.292018 9.718071 10.544334 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611908 8.158350 10.322175 8.977874 10.035287 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359720 3.254421 0.000000 34 H 9.995488 2.607709 1.779207 0.000000 35 H 8.269373 3.059453 4.260703 4.746758 0.000000 36 H 9.998983 2.497796 4.715414 4.528804 1.776171 37 H 9.053538 2.474964 4.853548 4.877972 1.774253 38 H 8.720703 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314896 4.529922 4.582021 3.542638 40 H 13.950589 4.493969 6.149611 4.651046 6.443969 41 H 13.021039 5.801972 6.602777 6.117936 5.556876 42 H 11.815329 4.914418 3.582832 2.547754 6.843739 43 H 6.635426 5.144819 4.667959 5.394806 5.924297 44 H 11.012737 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841913 5.913985 7.086187 6.709230 46 H 4.597525 5.574533 4.499308 6.023904 3.819646 47 H 2.675550 8.954859 7.709765 9.131228 8.201747 48 H 2.676029 8.049925 6.707765 8.356748 6.084896 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358829 4.694183 43 H 6.815408 5.592006 6.667456 8.346794 9.353487 44 H 7.264907 8.338174 3.664634 4.667074 7.150660 45 H 8.008655 6.741328 7.464012 9.318905 11.187811 46 H 5.527956 4.924941 4.392446 6.023759 9.496646 47 H 9.741287 8.536237 8.827633 10.760007 13.291288 48 H 7.847341 7.205668 6.459299 8.091252 11.925083 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663409 9.204539 2.256692 10.073607 0.000000 46 H 8.488640 7.991808 4.794802 7.426615 4.297770 47 H 13.212224 11.095334 4.704870 11.240329 2.452713 48 H 10.531467 10.134464 6.345761 8.960477 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797077083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2405 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1626 719. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000595 -0.000003073 -0.000002097 2 9 0.000000407 -0.000002207 -0.000000485 3 9 -0.000000255 0.000001479 0.000000261 4 8 -0.000000272 0.000001448 0.000000612 5 7 0.000000105 -0.000000969 0.000003029 6 7 0.000000116 -0.000000244 -0.000001452 7 7 -0.000000148 0.000000406 0.000003705 8 7 0.000000100 -0.000001025 0.000005307 9 7 -0.000000331 0.000002230 -0.000000595 10 6 -0.000000011 0.000000085 0.000000171 11 6 0.000000084 -0.000000352 -0.000001581 12 6 0.000000189 -0.000001290 0.000001373 13 6 -0.000000075 0.000000463 0.000000193 14 6 -0.000000119 0.000001056 -0.000002740 15 6 0.000000226 -0.000001076 -0.000001632 16 6 0.000000099 -0.000000710 -0.000000108 17 6 -0.000000373 0.000001987 0.000000528 18 6 0.000000220 -0.000001222 -0.000001611 19 6 0.000000086 -0.000000391 -0.000000118 20 6 -0.000000439 0.000002353 0.000000576 21 6 0.000000166 -0.000001713 0.000003963 22 6 0.000000544 -0.000002790 -0.000001979 23 6 -0.000000216 0.000001156 0.000000226 24 6 0.000000119 -0.000000503 -0.000001403 25 6 -0.000000235 0.000000361 0.000005199 26 6 0.000000320 -0.000001373 -0.000001670 27 6 -0.000000145 0.000001106 -0.000000949 28 6 0.000000175 -0.000000654 -0.000001551 29 6 -0.000000210 0.000001800 -0.000000659 30 6 -0.000000078 0.000000931 -0.000001001 31 6 -0.000000488 0.000001560 -0.000000652 32 1 0.000000274 -0.000001296 -0.000001972 33 1 0.000000227 -0.000001429 0.000001412 34 1 0.000000398 -0.000002403 0.000000990 35 1 -0.000000293 0.000002004 -0.000002388 36 1 -0.000000210 0.000001549 -0.000002725 37 1 -0.000000026 0.000000690 -0.000003972 38 1 -0.000000316 0.000001538 0.000001810 39 1 -0.000000527 0.000002909 0.000000785 40 1 0.000000242 -0.000001329 -0.000000382 41 1 -0.000000646 0.000003553 0.000000836 42 1 0.000000431 -0.000002875 0.000003586 43 1 0.000000714 -0.000003764 -0.000002166 44 1 -0.000000357 0.000001221 0.000006070 45 1 0.000000509 -0.000002615 -0.000002042 46 1 -0.000000301 0.000001767 -0.000000715 47 1 0.000000259 -0.000001375 -0.000001667 48 1 -0.000000539 0.000003026 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 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 0.000000198 RMS 0.000000019 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= -4.55D-13 DEPred=-3.64D-12 R= 1.25D-01 Trust test= 1.25D-01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.20386330D-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: 0.60684 0.39316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 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3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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=-9.693569D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716889 2.570074 2 9 0 -3.569142 -1.124050 1.740373 3 9 0 -7.011477 -1.113599 -1.428643 4 8 0 -0.871651 0.275439 -1.264319 5 7 0 -2.122064 2.042585 0.714930 6 7 0 1.547886 -1.021102 0.236550 7 7 0 -1.813698 2.737684 -0.402154 8 7 0 -3.474238 3.765180 0.724604 9 7 0 8.648129 0.957603 -1.666376 10 6 0 -1.559276 -0.214788 -0.140720 11 6 0 -0.888225 -1.566560 0.262676 12 6 0 -1.431726 0.804090 1.016680 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806524 -2.523761 -0.929622 15 6 0 0.476514 -1.386721 0.873046 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518355 -0.256798 -1.770156 18 6 0 2.650205 -0.972069 1.061017 19 6 0 -5.304776 -1.125911 0.179654 20 6 0 -4.850680 -0.470454 -2.111014 21 6 0 -3.113222 2.666946 1.370252 22 6 0 2.403006 -1.318246 2.367221 23 6 0 -5.723124 -0.901914 -1.123825 24 6 0 3.945438 -0.566072 0.496040 25 6 0 -2.654854 3.758622 -0.352603 26 6 0 5.122840 -0.581204 1.259917 27 6 0 4.015314 -0.150160 -0.842169 28 6 0 6.332340 -0.190410 0.709814 29 6 0 5.219927 0.242366 -1.403894 30 6 0 6.388326 0.225272 -0.629186 31 6 0 7.633874 0.628834 -1.201110 32 1 0 -1.530541 -2.010859 1.029091 33 1 0 -0.372754 1.027408 1.169509 34 1 0 -1.852048 0.410573 1.942025 35 1 0 -0.151251 -2.114460 -1.699843 36 1 0 -1.797564 -2.688146 -1.360254 37 1 0 -0.407132 -3.488994 -0.607526 38 1 0 -1.065083 1.231408 -1.326225 39 1 0 -2.813443 0.072271 -2.525209 40 1 0 -5.990430 -1.464576 0.947119 41 1 0 -5.210739 -0.308467 -3.120713 42 1 0 -3.527642 2.296575 2.297597 43 1 0 3.086167 -1.357601 3.203583 44 1 0 -2.668027 4.520424 -1.120087 45 1 0 5.101833 -0.905841 2.294925 46 1 0 3.106835 -0.138683 -1.433652 47 1 0 7.236266 -0.206944 1.309258 48 1 0 5.262431 0.563452 -2.439299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081768 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334421 8.720327 3.128544 4.804535 7 N 5.937195 4.752367 6.550036 2.773704 1.351343 8 N 7.162656 4.994534 6.399298 4.786185 2.189932 9 N 9.353059 12.853051 15.797773 9.552654 11.083539 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838519 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258187 9.978303 4.400788 5.655304 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836209 6.109233 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143082 5.873798 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637317 11.138140 5.197245 6.608145 25 C 7.079321 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722159 12.439993 6.560452 7.724630 27 C 4.975927 8.071057 11.084326 4.923594 6.700753 28 C 6.078851 9.998654 13.545580 7.484097 8.744326 29 C 6.293704 9.434047 12.306360 6.093267 7.850799 30 C 6.767360 10.324081 13.490234 7.287879 8.805453 31 C 8.192129 11.714627 14.750394 8.513098 10.042321 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072995 34 H 3.419294 2.311740 6.348559 3.355605 2.059644 35 H 4.382081 4.949543 6.938153 2.533826 5.195792 36 H 4.783436 3.898560 5.446904 3.106341 5.176052 37 H 3.817933 4.593897 7.066406 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872051 3.465963 6.136062 4.881242 2.131899 43 H 2.446990 6.818259 11.112131 6.188157 6.699277 44 H 8.012787 6.391739 7.120603 4.611688 3.131301 45 H 4.435237 8.691429 12.674399 7.053095 7.960796 46 H 4.906617 7.457483 10.165172 4.003564 6.059350 47 H 6.777928 10.852824 14.536722 8.520230 9.643233 48 H 7.117244 9.915342 12.429108 6.252239 8.165033 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687224 12.670874 0.000000 10 C 3.232171 2.974924 4.500668 10.387167 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580226 2.428534 3.609047 10.431962 1.547241 13 C 4.673630 3.425574 4.414789 11.831376 1.535104 14 C 3.026745 5.382883 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522932 4.316391 4.697885 12.930303 2.577881 17 C 5.502529 3.707319 4.733084 12.227382 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853700 5.239608 5.250773 14.227874 3.868017 20 C 6.837829 4.736625 5.279765 13.581417 3.844575 21 C 6.050860 2.198907 1.324127 12.266717 3.605853 22 C 2.315013 6.473067 7.942381 7.775021 4.817371 23 C 7.398136 5.389907 5.500541 14.501209 4.333159 24 C 2.454108 6.699940 8.594392 5.395640 5.552544 25 C 6.391860 1.323749 1.353444 11.718751 4.127126 26 C 3.744474 7.867214 9.648180 4.833093 6.837157 27 C 2.830261 6.520018 8.595235 4.834193 5.618920 28 C 4.879041 8.727437 10.574304 3.510996 7.937356 29 C 4.215601 7.530072 9.619212 3.511841 6.911020 30 C 5.072751 8.581198 10.565693 2.592061 7.974750 31 C 6.467488 9.712991 11.701931 1.163303 9.292477 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958997 2.733402 4.160834 9.456397 2.160460 34 H 4.064221 3.303346 3.920077 11.116363 2.194224 35 H 2.798591 5.290655 7.175679 9.320288 2.832340 36 H 4.064585 5.509796 6.985935 11.067867 2.767949 37 H 3.259609 6.386871 7.987788 10.143527 3.502252 38 H 3.787304 1.919166 4.053385 9.723022 1.934201 39 H 5.276738 3.551237 4.963418 11.527751 2.709451 40 H 7.584707 6.076563 5.807847 15.066011 4.730802 41 H 7.580110 5.311260 5.864853 13.992363 4.714054 42 H 6.404364 3.228132 2.152663 12.874600 4.015819 43 H 3.358992 7.333578 8.684880 7.746747 5.836996 44 H 7.093863 2.103204 2.150176 11.876342 4.960919 45 H 4.108617 8.268862 9.891074 5.633875 7.126030 46 H 2.449196 5.792161 7.950393 5.653489 4.842526 47 H 5.845616 9.669623 11.438291 3.493412 8.914262 48 H 4.844463 7.677815 9.828059 3.495098 7.240498 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573356 7.050611 5.333498 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172383 6.703771 8.343261 6.612485 4.731476 27 C 5.222219 5.834052 7.068990 5.375105 4.122397 28 C 7.364122 7.833513 9.448036 7.687371 5.979006 29 C 6.584770 7.100648 8.339045 6.647895 5.508026 30 C 7.546806 8.012311 9.451808 7.708003 6.309100 31 C 8.921244 9.334581 10.751229 9.014038 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767350 1.089858 2.829199 4.236720 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613992 6.467837 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623992 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359825 6.873512 8.608868 6.922720 4.862773 46 H 4.569121 5.243233 6.226855 4.610534 3.714437 47 H 8.303689 8.731660 10.430335 8.664104 6.875784 48 H 7.047567 7.537469 8.590390 6.974398 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385299 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309823 6.823133 4.539405 4.998125 22 C 6.662064 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806376 1.470258 9.272539 9.174833 25 C 4.909014 4.344961 7.247165 5.582477 5.079246 26 C 9.131674 9.162796 2.511226 10.497564 10.528368 27 C 8.125578 7.591357 2.482171 9.426574 8.962054 28 C 10.328408 10.158291 3.780536 11.686690 11.536700 29 C 9.446776 8.760188 3.762194 10.730759 10.120537 30 C 10.475695 9.983814 4.273635 11.798667 11.357601 31 C 11.821384 11.201802 5.702373 13.129901 12.565844 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626012 5.471877 5.749543 34 H 2.893114 4.123379 4.791468 4.169900 5.118117 35 H 4.555169 3.846199 4.095798 5.573918 4.995643 36 H 3.355001 3.006758 5.346973 4.136718 3.847508 37 H 4.532974 4.634491 4.297239 5.494609 5.578277 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709090 4.802751 7.097814 4.399693 5.370543 43 H 7.580682 8.340836 2.220200 8.922205 9.592992 44 H 5.795697 4.895662 7.950364 6.365758 5.536675 45 H 9.252849 9.552685 2.745431 10.621691 10.892859 46 H 7.366172 6.634783 2.669534 8.621635 7.993181 47 H 11.257985 11.186919 4.656070 12.625302 12.564313 48 H 9.788220 8.844364 4.629661 11.017202 10.171123 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076295 8.854080 0.000000 24 C 7.812895 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632909 7.936436 0.000000 26 C 8.854116 3.027681 11.109456 1.403571 9.051344 27 C 7.977902 3.776791 9.771471 1.403093 7.746573 28 C 9.890364 4.411200 12.214856 2.425722 9.873867 29 C 9.111304 4.959019 11.006280 2.426447 8.688006 30 C 10.011940 5.219548 12.173842 2.803580 9.712886 31 C 11.236809 6.624658 13.444648 4.232337 10.787653 32 H 4.950064 4.212255 4.841752 5.688401 6.038218 33 H 3.199773 3.826415 6.132547 4.651830 3.870960 34 H 2.647395 4.612493 5.109530 6.054383 4.137541 35 H 6.407854 4.868181 5.731303 4.899211 6.525042 36 H 6.153343 5.780612 4.319323 6.397742 6.581119 37 H 7.009288 4.632293 5.934587 5.357816 7.592442 38 H 3.677857 5.671854 5.127317 5.626447 3.140401 39 H 4.690077 7.285654 3.373301 7.430875 4.281886 40 H 5.052409 8.513980 2.162603 9.986603 6.332230 41 H 5.781127 9.439606 2.145292 9.847986 5.544023 42 H 1.081150 6.945816 5.172679 8.202882 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472397 44 H 3.136140 8.483322 6.223776 8.498365 1.081456 45 H 9.005940 2.731112 11.351985 2.165336 9.430419 46 H 7.377164 4.041457 8.868298 2.147004 7.039511 47 H 10.741269 5.070965 13.204116 3.408790 10.785256 48 H 9.438693 5.900825 11.160654 3.409767 8.789016 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141688 8.077183 7.520989 8.393964 33 H 5.726898 4.968768 6.830278 6.206189 7.042083 34 H 7.077991 6.518596 8.298418 7.825363 8.634190 35 H 6.239157 4.685546 7.179511 5.872969 7.027568 36 H 7.693925 6.363909 8.753240 7.604932 8.719590 37 H 6.520979 5.546251 7.618171 6.798606 7.744320 38 H 6.947236 5.287105 7.803134 6.362829 7.553243 39 H 8.816961 7.036620 9.704625 8.113034 9.396322 40 H 11.152710 10.249105 12.390742 11.580717 12.592613 41 H 11.227072 9.504571 12.162629 10.585352 11.875642 42 H 9.175469 8.528824 10.292007 9.718065 10.544324 43 H 2.920388 4.323117 4.256625 5.323689 5.300930 44 H 9.611900 8.158347 10.322165 8.977870 10.035279 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359712 3.254421 0.000000 34 H 9.995482 2.607710 1.779207 0.000000 35 H 8.269375 3.059453 4.260702 4.746757 0.000000 36 H 9.998985 2.497797 4.715414 4.528805 1.776171 37 H 9.053542 2.474964 4.853547 4.877972 1.774253 38 H 8.720700 4.034410 2.598004 3.460426 3.488483 39 H 10.545588 4.314895 4.529922 4.582021 3.542639 40 H 13.950588 4.493968 6.149611 4.651045 6.443971 41 H 13.021040 5.801971 6.602777 6.117936 5.556879 42 H 11.815318 4.914419 3.582832 2.547754 6.843740 43 H 6.635426 5.144818 4.667961 5.394806 5.924297 44 H 11.012728 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841914 5.913976 7.086180 6.709234 46 H 4.597525 5.574532 4.499307 6.023903 3.819644 47 H 2.675549 8.954860 7.709756 9.131220 8.201750 48 H 2.676028 8.049925 6.707762 8.356745 6.084896 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939759 6.139088 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358831 4.694185 43 H 6.815408 5.592005 6.667459 8.346795 9.353485 44 H 7.264907 8.338173 3.664634 4.667074 7.150659 45 H 8.008659 6.741335 7.464008 9.318905 11.187808 46 H 5.527955 4.924940 4.392448 6.023761 9.496646 47 H 9.741291 8.536243 8.827629 10.760007 13.291285 48 H 7.847341 7.205669 6.459298 8.091253 11.925083 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485039 7.610275 0.000000 44 H 5.812579 4.167134 9.292795 0.000000 45 H 11.663409 9.204527 2.256691 10.073598 0.000000 46 H 8.488642 7.991808 4.794802 7.426617 4.297770 47 H 13.212224 11.095321 4.704870 11.240317 2.452713 48 H 10.531470 10.134460 6.345762 8.960474 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798062424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 3497 3067. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3497 3067. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003075 -0.000002046 2 9 0.000000406 -0.000002213 -0.000000468 3 9 -0.000000223 0.000001481 0.000000264 4 8 -0.000000253 0.000001423 0.000000611 5 7 0.000000138 -0.000001068 0.000003063 6 7 0.000000157 -0.000000264 -0.000001445 7 7 -0.000000078 0.000000488 0.000003618 8 7 0.000000180 -0.000001095 0.000005238 9 7 -0.000000305 0.000002231 -0.000000609 10 6 0.000000024 0.000000105 0.000000141 11 6 0.000000095 -0.000000385 -0.000001607 12 6 0.000000210 -0.000001329 0.000001349 13 6 -0.000000033 0.000000475 0.000000233 14 6 -0.000000122 0.000001060 -0.000002741 15 6 0.000000242 -0.000001034 -0.000001653 16 6 0.000000060 -0.000000725 -0.000000065 17 6 -0.000000433 0.000001997 0.000000440 18 6 0.000000196 -0.000001232 -0.000001616 19 6 0.000000057 -0.000000390 -0.000000160 20 6 -0.000000446 0.000002345 0.000000600 21 6 0.000000047 -0.000001545 0.000003938 22 6 0.000000545 -0.000002766 -0.000001999 23 6 -0.000000209 0.000001153 0.000000225 24 6 0.000000089 -0.000000510 -0.000001393 25 6 -0.000000345 0.000000372 0.000005316 26 6 0.000000345 -0.000001380 -0.000001654 27 6 -0.000000149 0.000001122 -0.000000967 28 6 0.000000187 -0.000000635 -0.000001647 29 6 -0.000000136 0.000001809 -0.000000608 30 6 -0.000000014 0.000000945 -0.000001024 31 6 -0.000000618 0.000001522 -0.000000593 32 1 0.000000260 -0.000001304 -0.000001956 33 1 0.000000251 -0.000001425 0.000001414 34 1 0.000000378 -0.000002412 0.000001014 35 1 -0.000000293 0.000002008 -0.000002387 36 1 -0.000000217 0.000001548 -0.000002726 37 1 -0.000000025 0.000000690 -0.000003970 38 1 -0.000000336 0.000001553 0.000001820 39 1 -0.000000516 0.000002918 0.000000789 40 1 0.000000254 -0.000001331 -0.000000379 41 1 -0.000000637 0.000003552 0.000000849 42 1 0.000000432 -0.000002899 0.000003598 43 1 0.000000708 -0.000003761 -0.000002170 44 1 -0.000000343 0.000001195 0.000006085 45 1 0.000000502 -0.000002635 -0.000002043 46 1 -0.000000311 0.000001784 -0.000000707 47 1 0.000000246 -0.000001402 -0.000001664 48 1 -0.000000559 0.000003036 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000037 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= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.22897406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42657 0.57343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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=-1.436971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716877 2.570077 2 9 0 -3.569143 -1.124053 1.740371 3 9 0 -7.011473 -1.113604 -1.428650 4 8 0 -0.871651 0.275445 -1.264315 5 7 0 -2.122070 2.042586 0.714935 6 7 0 1.547887 -1.021100 0.236550 7 7 0 -1.813703 2.737688 -0.402148 8 7 0 -3.474250 3.765177 0.724607 9 7 0 8.648133 0.957587 -1.666383 10 6 0 -1.559277 -0.214785 -0.140718 11 6 0 -0.888224 -1.566557 0.262678 12 6 0 -1.431730 0.804092 1.016683 13 6 0 -3.037259 -0.461098 -0.474549 14 6 0 -0.806522 -2.523757 -0.929620 15 6 0 0.476515 -1.386716 0.873048 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518353 -0.256797 -1.770156 18 6 0 2.650207 -0.972064 1.061017 19 6 0 -5.304775 -1.125915 0.179649 20 6 0 -4.850677 -0.470454 -2.111017 21 6 0 -3.113232 2.666942 1.370254 22 6 0 2.403006 -1.318236 2.367223 23 6 0 -5.723122 -0.901917 -1.123831 24 6 0 3.945440 -0.566071 0.496039 25 6 0 -2.654862 3.758623 -0.352598 26 6 0 5.122842 -0.581206 1.259915 27 6 0 4.015316 -0.150162 -0.842171 28 6 0 6.332344 -0.190415 0.709811 29 6 0 5.219930 0.242360 -1.403897 30 6 0 6.388329 0.225264 -0.629190 31 6 0 7.633877 0.628822 -1.201115 32 1 0 -1.530539 -2.010857 1.029093 33 1 0 -0.372759 1.027412 1.169515 34 1 0 -1.852053 0.410573 1.942028 35 1 0 -0.151249 -2.114455 -1.699842 36 1 0 -1.797561 -2.688143 -1.360252 37 1 0 -0.407128 -3.488989 -0.607525 38 1 0 -1.065084 1.231414 -1.326220 39 1 0 -2.813440 0.072275 -2.525209 40 1 0 -5.990429 -1.464583 0.947112 41 1 0 -5.210734 -0.308467 -3.120716 42 1 0 -3.527654 2.296569 2.297597 43 1 0 3.086167 -1.357587 3.203585 44 1 0 -2.668034 4.520426 -1.120080 45 1 0 5.101835 -0.905841 2.294924 46 1 0 3.106837 -0.138684 -1.433653 47 1 0 7.236269 -0.206951 1.309254 48 1 0 5.262434 0.563444 -2.439303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081763 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334424 8.720327 3.128544 4.804541 7 N 5.937189 4.752368 6.550037 2.773704 1.351343 8 N 7.162651 4.994532 6.399295 4.786185 2.189932 9 N 9.353059 12.853056 15.797773 9.552657 11.083554 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089022 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258190 9.978304 4.400787 5.655308 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836208 6.109230 4.205342 1.342262 22 C 1.712383 6.008096 10.152978 5.143079 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637321 11.138140 5.197245 6.608152 25 C 7.079315 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722163 12.439994 6.560452 7.724638 27 C 4.975927 8.071060 11.084326 4.923596 6.700763 28 C 6.078851 9.998659 13.545580 7.484099 8.744337 29 C 6.293704 9.434051 12.306360 6.093270 7.850811 30 C 6.767360 10.324085 13.490234 7.287881 8.805465 31 C 8.192128 11.714631 14.750394 8.513100 10.042335 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595742 2.072995 34 H 3.419290 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949541 6.938150 2.533827 5.195793 36 H 4.783438 3.898557 5.446901 3.106343 5.176051 37 H 3.817938 4.593896 7.066405 3.849431 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872047 3.465960 6.136057 4.881241 2.131899 43 H 2.446990 6.818262 11.112132 6.188154 6.699275 44 H 8.012781 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691433 12.674400 7.053095 7.960803 46 H 4.906617 7.457486 10.165171 4.003567 6.059359 47 H 6.777928 10.852828 14.536723 8.520231 9.643243 48 H 7.117244 9.915346 12.429107 6.252242 8.165046 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687238 12.670894 0.000000 10 C 3.232173 2.974924 4.500667 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431973 1.547241 13 C 4.673631 3.425575 4.414787 11.831378 1.535104 14 C 3.026743 5.382884 7.028793 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930306 2.577881 17 C 5.502529 3.707320 4.733082 12.227383 2.548493 18 C 1.377410 5.985783 7.750071 6.865667 4.442678 19 C 6.853701 5.239609 5.250770 14.227877 3.868017 20 C 6.837829 4.736625 5.279762 13.581416 3.844575 21 C 6.050866 2.198907 1.324127 12.266735 3.605852 22 C 2.315013 6.473064 7.942380 7.775021 4.817370 23 C 7.398136 5.389908 5.500538 14.501210 4.333159 24 C 2.454107 6.699947 8.594402 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718768 4.127126 26 C 3.744474 7.867221 9.648191 4.833092 6.837160 27 C 2.830261 6.520028 8.595247 4.834193 5.618923 28 C 4.879040 8.727446 10.574318 3.510995 7.937359 29 C 4.215601 7.530084 9.619227 3.511840 6.911024 30 C 5.072751 8.581209 10.565709 2.592061 7.974753 31 C 6.467488 9.713004 11.701949 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959004 2.733402 4.160835 9.456410 2.160460 34 H 4.064226 3.303346 3.920077 11.116373 2.194224 35 H 2.798589 5.290657 7.175678 9.320284 2.832340 36 H 4.064583 5.509798 6.985934 11.067863 2.767950 37 H 3.259605 6.386872 7.987787 10.143518 3.502252 38 H 3.787306 1.919167 4.053385 9.723028 1.934201 39 H 5.276738 3.551238 4.963416 11.527750 2.709451 40 H 7.584708 6.076564 5.807844 15.066014 4.730802 41 H 7.580109 5.311261 5.864850 13.992362 4.714054 42 H 6.404371 3.228132 2.152663 12.874619 4.015817 43 H 3.358992 7.333574 8.684878 7.746747 5.836995 44 H 7.093868 2.103204 2.150176 11.876360 4.960919 45 H 4.108617 8.268867 9.891083 5.633875 7.126031 46 H 2.449196 5.792170 7.950404 5.653488 4.842530 47 H 5.845616 9.669632 11.438305 3.493412 8.914264 48 H 4.844463 7.677828 9.828075 3.495098 7.240502 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839290 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941632 5.573363 7.050613 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703778 8.343263 6.612483 4.731476 27 C 5.222219 5.834060 7.068991 5.375102 4.122397 28 C 7.364121 7.833521 9.448038 7.687367 5.979005 29 C 6.584770 7.100658 8.339047 6.647892 5.508026 30 C 7.546805 8.012320 9.451810 7.707999 6.309100 31 C 8.921244 9.334591 10.751231 9.014033 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148918 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940814 6.407420 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359825 6.873518 8.608869 6.922717 4.862772 46 H 4.569122 5.243240 6.226857 4.610531 3.714437 47 H 8.303688 8.731668 10.430337 8.664100 6.875783 48 H 7.047567 7.537479 8.590392 6.974394 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309820 6.823139 4.539402 4.998122 22 C 6.662065 7.301168 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806375 1.470258 9.272541 9.174832 25 C 4.909013 4.344960 7.247169 5.582476 5.079245 26 C 9.131676 9.162796 2.511226 10.497566 10.528368 27 C 8.125581 7.591357 2.482171 9.426575 8.962053 28 C 10.328411 10.158291 3.780536 11.686692 11.536700 29 C 9.446779 8.760188 3.762194 10.730761 10.120536 30 C 10.475698 9.983814 4.273635 11.798670 11.357600 31 C 11.821387 11.201802 5.702373 13.129903 12.565843 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169900 5.118117 35 H 4.555167 3.846196 4.095797 5.573915 4.995640 36 H 3.354998 3.006758 5.346973 4.136714 3.847507 37 H 4.532972 4.634491 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709086 4.802747 7.097821 4.399689 5.370538 43 H 7.580684 8.340835 2.220200 8.922207 9.592992 44 H 5.795696 4.895661 7.950366 6.365758 5.536675 45 H 9.252851 9.552685 2.745431 10.621693 10.892859 46 H 7.366174 6.634782 2.669534 8.621636 7.993180 47 H 11.257988 11.186919 4.656070 12.625304 12.564313 48 H 9.788222 8.844364 4.629661 11.017203 10.171122 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076292 8.854080 0.000000 24 C 7.812905 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632908 7.936444 0.000000 26 C 8.854127 3.027681 11.109457 1.403571 9.051353 27 C 7.977914 3.776791 9.771471 1.403093 7.746583 28 C 9.890378 4.411200 12.214857 2.425722 9.873878 29 C 9.111318 4.959018 11.006280 2.426447 8.688020 30 C 10.011955 5.219548 12.173843 2.803580 9.712900 31 C 11.236825 6.624657 13.444648 4.232337 10.787669 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199774 3.826413 6.132547 4.651838 3.870960 34 H 2.647395 4.612494 5.109530 6.054390 4.137541 35 H 6.407854 4.868182 5.731300 4.899209 6.525042 36 H 6.153341 5.780613 4.319320 6.397739 6.581119 37 H 7.009287 4.632294 5.934586 5.357812 7.592442 38 H 3.677856 5.671850 5.127317 5.626449 3.140401 39 H 4.690075 7.285652 3.373301 7.430874 4.281885 40 H 5.052407 8.513982 2.162603 9.986605 6.332230 41 H 5.781124 9.439606 2.145292 9.847985 5.544022 42 H 1.081150 6.945818 5.172674 8.202893 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472393 44 H 3.136139 8.483319 6.223775 8.498373 1.081456 45 H 9.005949 2.731112 11.351986 2.165336 9.430426 46 H 7.377174 4.041457 8.868297 2.147004 7.039521 47 H 10.741283 5.070965 13.204117 3.408789 10.785268 48 H 9.438708 5.900825 11.160654 3.409767 8.789032 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718822 2.452913 2.453083 1.428757 32 H 6.809161 6.141688 8.077183 7.520988 8.393963 33 H 5.726906 4.968779 6.830288 6.206201 7.042094 34 H 7.077999 6.518605 8.298427 7.825373 8.634199 35 H 6.239155 4.685543 7.179508 5.872966 7.027565 36 H 7.693923 6.363907 8.753237 7.604929 8.719587 37 H 6.520974 5.546246 7.618165 6.798599 7.744313 38 H 6.947238 5.287109 7.803138 6.362835 7.553248 39 H 8.816960 7.036620 9.704624 8.113034 9.396321 40 H 11.152713 10.249107 12.390744 11.580719 12.592616 41 H 11.227071 9.504570 12.162628 10.585350 11.875641 42 H 9.175481 8.528836 10.292021 9.718079 10.544340 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611909 8.158358 10.322177 8.977883 10.035293 45 H 1.084930 3.404840 2.130392 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359724 3.254420 0.000000 34 H 9.995492 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260704 4.746758 0.000000 36 H 9.998981 2.497796 4.715415 4.528804 1.776171 37 H 9.053534 2.474964 4.853548 4.877972 1.774253 38 H 8.720705 4.034410 2.598004 3.460425 3.488484 39 H 10.545588 4.314897 4.529922 4.582021 3.542637 40 H 13.950590 4.493969 6.149611 4.651046 6.443968 41 H 13.021038 5.801972 6.602777 6.117935 5.556876 42 H 11.815336 4.914417 3.582833 2.547754 6.843738 43 H 6.635426 5.144819 4.667958 5.394806 5.924298 44 H 11.012744 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841913 5.913983 7.086186 6.709232 46 H 4.597524 5.574532 4.499317 6.023910 3.819641 47 H 2.675549 8.954859 7.709766 9.131229 8.201747 48 H 2.676028 8.049924 6.707774 8.356755 6.084892 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420315 7.186800 4.508975 5.358828 4.694181 43 H 6.815409 5.592008 6.667454 8.346793 9.353487 44 H 7.264908 8.338174 3.664635 4.667073 7.150659 45 H 8.008657 6.741331 7.464009 9.318904 11.187811 46 H 5.527953 4.924935 4.392453 6.023760 9.496647 47 H 9.741287 8.536237 8.827632 10.760007 13.291288 48 H 7.847338 7.205661 6.459305 8.091253 11.925084 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812579 4.167134 9.292790 0.000000 45 H 11.663409 9.204538 2.256691 10.073604 0.000000 46 H 8.488640 7.991818 4.794802 7.426626 4.297770 47 H 13.212223 11.095336 4.704870 11.240329 2.452713 48 H 10.531468 10.134475 6.345761 8.960490 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796813094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3405 468. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3386 2503. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000599 -0.000003067 -0.000002149 2 9 0.000000395 -0.000002202 -0.000000503 3 9 -0.000000295 0.000001476 0.000000252 4 8 -0.000000298 0.000001474 0.000000634 5 7 0.000000038 -0.000000861 0.000002997 6 7 0.000000044 -0.000000256 -0.000001454 7 7 -0.000000188 0.000000338 0.000003816 8 7 -0.000000023 -0.000000968 0.000005418 9 7 -0.000000401 0.000002212 -0.000000565 10 6 -0.000000045 0.000000086 0.000000189 11 6 0.000000098 -0.000000348 -0.000001566 12 6 0.000000187 -0.000001251 0.000001384 13 6 -0.000000119 0.000000441 0.000000167 14 6 -0.000000117 0.000001061 -0.000002738 15 6 0.000000205 -0.000001078 -0.000001626 16 6 0.000000159 -0.000000687 -0.000000166 17 6 -0.000000309 0.000001981 0.000000619 18 6 0.000000280 -0.000001209 -0.000001618 19 6 0.000000104 -0.000000394 -0.000000084 20 6 -0.000000426 0.000002362 0.000000549 21 6 0.000000302 -0.000001864 0.000003957 22 6 0.000000538 -0.000002800 -0.000001946 23 6 -0.000000217 0.000001149 0.000000237 24 6 0.000000152 -0.000000500 -0.000001398 25 6 -0.000000098 0.000000310 0.000005062 26 6 0.000000249 -0.000001393 -0.000001655 27 6 -0.000000195 0.000001085 -0.000000909 28 6 0.000000138 -0.000000723 -0.000001354 29 6 -0.000000385 0.000001801 -0.000000758 30 6 -0.000000158 0.000000910 -0.000000974 31 6 -0.000000117 0.000001675 -0.000000818 32 1 0.000000290 -0.000001293 -0.000001983 33 1 0.000000200 -0.000001435 0.000001413 34 1 0.000000414 -0.000002391 0.000000969 35 1 -0.000000299 0.000001996 -0.000002387 36 1 -0.000000197 0.000001549 -0.000002723 37 1 -0.000000026 0.000000689 -0.000003978 38 1 -0.000000295 0.000001518 0.000001786 39 1 -0.000000542 0.000002905 0.000000786 40 1 0.000000234 -0.000001330 -0.000000382 41 1 -0.000000653 0.000003552 0.000000827 42 1 0.000000427 -0.000002855 0.000003571 43 1 0.000000720 -0.000003762 -0.000002164 44 1 -0.000000373 0.000001267 0.000006047 45 1 0.000000518 -0.000002617 -0.000002067 46 1 -0.000000293 0.000001779 -0.000000713 47 1 0.000000306 -0.000001379 -0.000001662 48 1 -0.000000523 0.000003049 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000021 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= 2.32D-11 DEPred=-1.44D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.30332198D-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= 5.38259591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98309 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 D14 -2.07224 0.00000 0.00000 0.00000 0.00000 -2.07224 D15 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D16 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 -0.00000 -0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 0.00000 0.00000 1.24954 D32 -2.98549 0.00000 0.00000 0.00000 0.00000 -2.98549 D33 -2.99048 0.00000 0.00000 0.00000 0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 0.00000 0.00000 -0.82067 D35 1.22749 0.00000 0.00000 0.00000 0.00000 1.22749 D36 1.17589 0.00000 0.00000 0.00000 0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 0.00000 0.00000 -2.93748 D38 -0.88932 -0.00000 0.00000 0.00000 0.00000 -0.88932 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 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0.94252 0.00000 0.00000 0.00001 0.00001 0.94253 D67 -0.10430 0.00000 0.00000 0.00001 0.00001 -0.10430 D68 3.00578 0.00000 0.00000 0.00001 0.00001 3.00579 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06628 -0.00000 0.00000 0.00001 0.00001 -3.06628 D90 0.07586 0.00000 0.00000 0.00001 0.00001 0.07586 D91 0.07834 0.00000 0.00000 0.00001 0.00001 0.07835 D92 -3.06270 0.00000 0.00000 0.00001 0.00001 -3.06269 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D102 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D104 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D105 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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 0.000012 0.000004 NO Predicted change in Energy=-8.807838D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716891 2.570074 2 9 0 -3.569141 -1.124046 1.740375 3 9 0 -7.011478 -1.113600 -1.428639 4 8 0 -0.871652 0.275435 -1.264321 5 7 0 -2.122061 2.042586 0.714926 6 7 0 1.547885 -1.021102 0.236550 7 7 0 -1.813697 2.737682 -0.402160 8 7 0 -3.474234 3.765182 0.724598 9 7 0 8.648127 0.957611 -1.666373 10 6 0 -1.559276 -0.214789 -0.140721 11 6 0 -0.888226 -1.566561 0.262677 12 6 0 -1.431725 0.804091 1.016677 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806525 -2.523764 -0.929619 15 6 0 0.476514 -1.386722 0.873047 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518356 -0.256802 -1.770155 18 6 0 2.650205 -0.972070 1.061017 19 6 0 -5.304776 -1.125909 0.179657 20 6 0 -4.850681 -0.470457 -2.111012 21 6 0 -3.113218 2.666949 1.370248 22 6 0 2.403005 -1.318248 2.367221 23 6 0 -5.723125 -0.901914 -1.123823 24 6 0 3.945437 -0.566072 0.496041 25 6 0 -2.654851 3.758621 -0.352610 26 6 0 5.122841 -0.581218 1.259914 27 6 0 4.015311 -0.150144 -0.842164 28 6 0 6.332342 -0.190422 0.709812 29 6 0 5.219923 0.242383 -1.403888 30 6 0 6.388324 0.225276 -0.629184 31 6 0 7.633872 0.628840 -1.201107 32 1 0 -1.530542 -2.010859 1.029093 33 1 0 -0.372752 1.027408 1.169505 34 1 0 -1.852046 0.410575 1.942023 35 1 0 -0.151251 -2.114464 -1.699841 36 1 0 -1.797565 -2.688149 -1.360251 37 1 0 -0.407134 -3.488996 -0.607522 38 1 0 -1.065083 1.231405 -1.326229 39 1 0 -2.813444 0.072266 -2.525210 40 1 0 -5.990430 -1.464572 0.947123 41 1 0 -5.210741 -0.308472 -3.120711 42 1 0 -3.527637 2.296580 2.297594 43 1 0 3.086167 -1.357602 3.203583 44 1 0 -2.668024 4.520421 -1.120096 45 1 0 5.101837 -0.905868 2.294918 46 1 0 3.106830 -0.138657 -1.433643 47 1 0 7.236269 -0.206967 1.309252 48 1 0 5.262425 0.563482 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081771 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804533 7 N 5.937197 4.752367 6.550035 2.773703 1.351343 8 N 7.162658 4.994534 6.399300 4.786186 2.189932 9 N 9.353059 12.853048 15.797773 9.552653 11.083533 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978303 4.400789 5.655303 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965119 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008093 10.152977 5.143084 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637315 11.138140 5.197245 6.608142 25 C 7.079323 5.390450 6.623939 4.017910 2.090042 26 C 4.703976 8.722159 12.439994 6.560455 7.724635 27 C 4.975927 8.071053 11.084325 4.923590 6.700741 28 C 6.078851 9.998654 13.545581 7.484100 8.744329 29 C 6.293704 9.434043 12.306360 6.093263 7.850786 30 C 6.767360 10.324079 13.490234 7.287878 8.805448 31 C 8.192128 11.714624 14.750395 8.513097 10.042315 32 H 2.768075 2.334147 6.073399 3.304698 4.108408 33 H 3.279254 3.895067 7.443584 2.595742 2.072995 34 H 3.419295 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949543 6.938155 2.533826 5.195792 36 H 4.783435 3.898562 5.446905 3.106340 5.176052 37 H 3.817931 4.593898 7.066407 3.849430 5.940391 38 H 5.212333 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854692 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465963 6.136064 4.881242 2.131899 43 H 2.446990 6.818258 11.112131 6.188159 6.699279 44 H 8.012790 6.391739 7.120603 4.611688 3.131302 45 H 4.435237 8.691431 12.674400 7.053100 7.960808 46 H 4.906616 7.457477 10.165171 4.003556 6.059330 47 H 6.777928 10.852824 14.536724 8.520233 9.643239 48 H 7.117244 9.915337 12.429107 6.252233 8.165014 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954739 2.254490 0.000000 9 N 7.612480 10.687218 12.670866 0.000000 10 C 3.232170 2.974923 4.500669 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580224 2.428534 3.609047 10.431957 1.547241 13 C 4.673630 3.425574 4.414789 11.831375 1.535104 14 C 3.026746 5.382883 7.028795 10.102139 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930302 2.577881 17 C 5.502529 3.707318 4.733086 12.227382 2.548493 18 C 1.377410 5.985780 7.750064 6.865667 4.442677 19 C 6.853699 5.239608 5.250774 14.227874 3.868017 20 C 6.837829 4.736624 5.279767 13.581417 3.844575 21 C 6.050857 2.198907 1.324127 12.266708 3.605853 22 C 2.315013 6.473069 7.942381 7.775021 4.817372 23 C 7.398136 5.389907 5.500542 14.501209 4.333159 24 C 2.454108 6.699939 8.594389 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718743 4.127126 26 C 3.744474 7.867220 9.648185 4.833093 6.837159 27 C 2.830262 6.520006 8.595220 4.834193 5.618916 28 C 4.879040 8.727441 10.574306 3.510996 7.937357 29 C 4.215602 7.530059 9.619197 3.511841 6.911016 30 C 5.072752 8.581193 10.565686 2.592061 7.974748 31 C 6.467488 9.712985 11.701923 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958995 2.733403 4.160834 9.456391 2.160460 34 H 4.064218 3.303346 3.920077 11.116357 2.194224 35 H 2.798592 5.290655 7.175679 9.320291 2.832340 36 H 4.064586 5.509795 6.985936 11.067870 2.767949 37 H 3.259610 6.386871 7.987788 10.143531 3.502252 38 H 3.787304 1.919166 4.053385 9.723019 1.934201 39 H 5.276738 3.551237 4.963419 11.527751 2.709451 40 H 7.584706 6.076562 5.807847 15.066010 4.730802 41 H 7.580110 5.311260 5.864855 13.992364 4.714054 42 H 6.404362 3.228132 2.152663 12.874591 4.015819 43 H 3.358992 7.333580 8.684880 7.746746 5.836997 44 H 7.093861 2.103204 2.150176 11.876334 4.960919 45 H 4.108616 8.268875 9.891087 5.633875 7.126033 46 H 2.449197 5.792139 7.950370 5.653489 4.842519 47 H 5.845616 9.669632 11.438299 3.493412 8.914264 48 H 4.844464 7.677795 9.828036 3.495099 7.240492 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573354 7.050611 5.333499 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703774 8.343263 6.612483 4.731476 27 C 5.222220 5.834042 7.068987 5.375111 4.122397 28 C 7.364121 7.833515 9.448037 7.687369 5.979005 29 C 6.584771 7.100639 8.339042 6.647901 5.508026 30 C 7.546806 8.012306 9.451807 7.708005 6.309100 31 C 8.921244 9.334577 10.751228 9.014040 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359824 6.873521 8.608870 6.922714 4.862772 46 H 4.569123 5.243217 6.226850 4.610544 3.714438 47 H 8.303688 8.731664 10.430337 8.664100 6.875783 48 H 7.047568 7.537455 8.590386 6.974406 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309824 6.823132 4.539406 4.998126 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272538 9.174833 25 C 4.909014 4.344962 7.247165 5.582477 5.079247 26 C 9.131674 9.162798 2.511226 10.497564 10.528369 27 C 8.125576 7.591356 2.482171 9.426572 8.962053 28 C 10.328409 10.158292 3.780536 11.686690 11.536701 29 C 9.446774 8.760187 3.762194 10.730757 10.120536 30 C 10.475694 9.983814 4.273635 11.798667 11.357601 31 C 11.821382 11.201802 5.702373 13.129900 12.565844 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995644 36 H 3.355003 3.006758 5.346974 4.136719 3.847508 37 H 4.532974 4.634491 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709091 4.802752 7.097812 4.399695 5.370545 43 H 7.580682 8.340837 2.220200 8.922205 9.592992 44 H 5.795696 4.895662 7.950363 6.365758 5.536675 45 H 9.252851 9.552687 2.745431 10.621692 10.892861 46 H 7.366168 6.634779 2.669534 8.621631 7.993179 47 H 11.257986 11.186921 4.656070 12.625303 12.564315 48 H 9.788216 8.844361 4.629661 11.017199 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812891 2.538933 9.809070 0.000000 25 C 2.090476 7.665116 5.632909 7.936434 0.000000 26 C 8.854120 3.027681 11.109457 1.403571 9.051350 27 C 7.977888 3.776790 9.771470 1.403093 7.746558 28 C 9.890366 4.411200 12.214857 2.425722 9.873871 29 C 9.111290 4.959018 11.006279 2.426447 8.687991 30 C 10.011933 5.219548 12.173842 2.803580 9.712880 31 C 11.236801 6.624657 13.444648 4.232337 10.787646 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651827 3.870960 34 H 2.647395 4.612493 5.109530 6.054380 4.137541 35 H 6.407855 4.868181 5.731305 4.899211 6.525042 36 H 6.153344 5.780612 4.319324 6.397742 6.581118 37 H 7.009289 4.632292 5.934587 5.357818 7.592441 38 H 3.677857 5.671855 5.127317 5.626447 3.140401 39 H 4.690079 7.285655 3.373301 7.430875 4.281887 40 H 5.052410 8.513979 2.162603 9.986602 6.332230 41 H 5.781128 9.439607 2.145292 9.847987 5.544023 42 H 1.081150 6.945816 5.172681 8.202878 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472398 44 H 3.136140 8.483324 6.223776 8.498363 1.081456 45 H 9.005952 2.731112 11.351987 2.165336 9.430433 46 H 7.377142 4.041457 8.868295 2.147004 7.039487 47 H 10.741276 5.070965 13.204117 3.408790 10.785265 48 H 9.438673 5.900825 11.160652 3.409767 8.788993 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077183 7.520989 8.393964 33 H 5.726902 4.968756 6.830279 6.206177 7.042078 34 H 7.077993 6.518587 8.298418 7.825354 8.634185 35 H 6.239154 4.685552 7.179509 5.872975 7.027570 36 H 7.693923 6.363914 8.753239 7.604937 8.719592 37 H 6.520975 5.546260 7.618169 6.798615 7.744323 38 H 6.947240 5.287097 7.803137 6.362822 7.553241 39 H 8.816963 7.036619 9.704627 8.113033 9.396322 40 H 11.152710 10.249103 12.390742 11.580715 12.592612 41 H 11.227074 9.504571 12.162631 10.585352 11.875643 42 H 9.175472 8.528810 10.292008 9.718051 10.544317 43 H 2.920388 4.323116 4.256625 5.323688 5.300930 44 H 9.611908 8.158333 10.322170 8.977854 10.035274 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359706 3.254422 0.000000 34 H 9.995476 2.607710 1.779207 0.000000 35 H 8.269377 3.059453 4.260701 4.746757 0.000000 36 H 9.998987 2.497797 4.715413 4.528805 1.776171 37 H 9.053546 2.474963 4.853547 4.877972 1.774253 38 H 8.720697 4.034410 2.598004 3.460426 3.488483 39 H 10.545589 4.314894 4.529922 4.582021 3.542639 40 H 13.950586 4.493968 6.149611 4.651046 6.443972 41 H 13.021041 5.801970 6.602777 6.117936 5.556880 42 H 11.815310 4.914419 3.582831 2.547754 6.843740 43 H 6.635426 5.144818 4.667962 5.394806 5.924296 44 H 11.012722 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841912 5.913987 7.086187 6.709227 46 H 4.597525 5.574534 4.499287 6.023888 3.819656 47 H 2.675550 8.954859 7.709762 9.131223 8.201747 48 H 2.676028 8.049926 6.707745 8.356733 6.084905 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358832 4.694187 43 H 6.815407 5.592004 6.667461 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667074 7.150659 45 H 8.008653 6.741325 7.464016 9.318908 11.187809 46 H 5.527964 4.924956 4.392433 6.023758 9.496643 47 H 9.741287 8.536238 8.827634 10.760010 13.291286 48 H 7.847349 7.205682 6.459286 8.091251 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812580 4.167134 9.292797 0.000000 45 H 11.663411 9.204537 2.256693 10.073613 0.000000 46 H 8.488640 7.991788 4.794801 7.426592 4.297770 47 H 13.212227 11.095326 4.704870 11.240328 2.452713 48 H 10.531469 10.134441 6.345760 8.960450 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798760288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2347 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3084 373. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000590 -0.000003062 -0.000002121 2 9 0.000000384 -0.000002206 -0.000000525 3 9 -0.000000303 0.000001470 0.000000241 4 8 -0.000000266 0.000001498 0.000000635 5 7 0.000000127 -0.000000832 0.000002815 6 7 -0.000000006 -0.000000299 -0.000001422 7 7 -0.000000244 0.000000351 0.000003997 8 7 -0.000000104 -0.000000844 0.000005346 9 7 -0.000000370 0.000002215 -0.000000576 10 6 -0.000000051 0.000000125 0.000000173 11 6 0.000000151 -0.000000384 -0.000001538 12 6 0.000000166 -0.000001206 0.000001370 13 6 -0.000000136 0.000000432 0.000000189 14 6 -0.000000130 0.000001054 -0.000002737 15 6 0.000000227 -0.000001037 -0.000001681 16 6 0.000000211 -0.000000683 -0.000000123 17 6 -0.000000334 0.000001989 0.000000586 18 6 0.000000333 -0.000001208 -0.000001596 19 6 0.000000068 -0.000000404 -0.000000098 20 6 -0.000000410 0.000002365 0.000000542 21 6 0.000000368 -0.000001962 0.000003957 22 6 0.000000520 -0.000002774 -0.000001972 23 6 -0.000000196 0.000001152 0.000000236 24 6 0.000000132 -0.000000500 -0.000001411 25 6 -0.000000042 0.000000248 0.000005041 26 6 0.000000269 -0.000001373 -0.000001685 27 6 -0.000000162 0.000001092 -0.000000904 28 6 0.000000138 -0.000000697 -0.000001436 29 6 -0.000000320 0.000001793 -0.000000708 30 6 -0.000000129 0.000000905 -0.000000979 31 6 -0.000000281 0.000001628 -0.000000752 32 1 0.000000285 -0.000001300 -0.000001985 33 1 0.000000202 -0.000001454 0.000001414 34 1 0.000000407 -0.000002402 0.000000986 35 1 -0.000000296 0.000001998 -0.000002390 36 1 -0.000000204 0.000001544 -0.000002727 37 1 -0.000000026 0.000000690 -0.000003982 38 1 -0.000000312 0.000001488 0.000001799 39 1 -0.000000549 0.000002914 0.000000790 40 1 0.000000241 -0.000001337 -0.000000374 41 1 -0.000000653 0.000003552 0.000000842 42 1 0.000000383 -0.000002859 0.000003620 43 1 0.000000726 -0.000003760 -0.000002164 44 1 -0.000000387 0.000001263 0.000006079 45 1 0.000000512 -0.000002604 -0.000002049 46 1 -0.000000293 0.000001767 -0.000000721 47 1 0.000000286 -0.000001369 -0.000001669 48 1 -0.000000521 0.000003024 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 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 0.000000199 RMS 0.000000029 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 Trust test= 0.00D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.50358151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259590D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 -0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 0.00001 0.00001 3.13490 D5 -2.80169 0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 -0.00000 -0.00000 1.40044 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 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-0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000472 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.809118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716868 2.570069 2 9 0 -3.569145 -1.124078 1.740358 3 9 0 -7.011468 -1.113601 -1.428672 4 8 0 -0.871651 0.275471 -1.264303 5 7 0 -2.122084 2.042582 0.714965 6 7 0 1.547891 -1.021096 0.236543 7 7 0 -1.813715 2.737701 -0.402105 8 7 0 -3.474276 3.765163 0.724654 9 7 0 8.648150 0.957535 -1.666401 10 6 0 -1.559278 -0.214776 -0.140714 11 6 0 -0.888220 -1.566550 0.262667 12 6 0 -1.431739 0.804088 1.016700 13 6 0 -3.037258 -0.461091 -0.474552 14 6 0 -0.806515 -2.523736 -0.929642 15 6 0 0.476518 -1.386710 0.873039 16 6 0 -3.968857 -0.899551 0.467958 17 6 0 -3.518351 -0.256773 -1.770158 18 6 0 2.650209 -0.972057 1.061012 19 6 0 -5.304774 -1.125927 0.179632 20 6 0 -4.850672 -0.470432 -2.111024 21 6 0 -3.113254 2.666922 1.370288 22 6 0 2.403005 -1.318227 2.367218 23 6 0 -5.723118 -0.901912 -1.123846 24 6 0 3.945444 -0.566071 0.496034 25 6 0 -2.654882 3.758629 -0.352546 26 6 0 5.122828 -0.581104 1.259942 27 6 0 4.015343 -0.150272 -0.842209 28 6 0 6.332332 -0.190327 0.709834 29 6 0 5.219960 0.242235 -1.403939 30 6 0 6.388340 0.225238 -0.629202 31 6 0 7.633891 0.628781 -1.201131 32 1 0 -1.530534 -2.010861 1.029077 33 1 0 -0.372769 1.027410 1.169537 34 1 0 -1.852062 0.410555 1.942039 35 1 0 -0.151245 -2.114423 -1.699859 36 1 0 -1.797554 -2.688122 -1.360275 37 1 0 -0.407117 -3.488970 -0.607558 38 1 0 -1.065089 1.231439 -1.326197 39 1 0 -2.813438 0.072312 -2.525204 40 1 0 -5.990428 -1.464608 0.947089 41 1 0 -5.210729 -0.308432 -3.120722 42 1 0 -3.527679 2.296534 2.297623 43 1 0 3.086165 -1.357585 3.203581 44 1 0 -2.668055 4.520444 -1.120019 45 1 0 5.101804 -0.905642 2.294981 46 1 0 3.106878 -0.138870 -1.433715 47 1 0 7.236243 -0.206783 1.309302 48 1 0 5.262480 0.563232 -2.439372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615387 4.273546 6.297134 0.000000 5 N 5.081746 3.629484 6.201835 2.933218 0.000000 6 N 2.562413 5.334429 8.720328 3.128547 4.804553 7 N 5.937171 4.752370 6.550039 2.773707 1.351343 8 N 7.162634 4.994530 6.399288 4.786184 2.189932 9 N 9.353061 12.853070 15.797776 9.552670 11.083598 10 C 3.864935 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678106 2.968165 6.386763 2.407511 1.449651 13 C 5.019020 2.372400 4.138896 2.419935 2.919054 14 C 3.914329 4.089018 6.382707 2.819893 5.028590 15 C 1.750357 4.145915 7.838519 3.024670 4.305550 16 C 5.230216 1.352472 3.591727 3.738193 3.482490 17 C 6.260101 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258194 9.978305 4.400786 5.655314 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405036 4.111290 2.355485 4.135930 4.663331 21 C 5.965096 3.836205 6.109223 4.205341 1.342262 22 C 1.712383 6.008097 10.152978 5.143071 5.873789 23 C 7.497422 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637328 11.138142 5.197248 6.608169 25 C 7.079298 5.390450 6.623936 4.017911 2.090042 26 C 4.703977 8.722157 12.439989 6.560435 7.724602 27 C 4.975929 8.071085 11.084336 4.923630 6.700851 28 C 6.078852 9.998656 13.545576 7.484087 8.744315 29 C 6.293706 9.434075 12.306369 6.093301 7.850898 30 C 6.767362 10.324097 13.490237 7.287890 8.805500 31 C 8.192131 11.714645 14.750397 8.513112 10.042375 32 H 2.768077 2.334146 6.073404 3.304698 4.108406 33 H 3.279226 3.895068 7.443584 2.595741 2.072995 34 H 3.419276 2.311742 6.348560 3.355605 2.059644 35 H 4.382089 4.949537 6.938144 2.533828 5.195794 36 H 4.783444 3.898550 5.446897 3.106347 5.176051 37 H 3.817950 4.593892 7.066404 3.849431 5.940391 38 H 5.212314 4.606790 6.392898 0.977305 2.437527 39 H 6.470051 4.494158 4.498025 2.324152 3.854690 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360617 5.195206 2.598845 4.755505 5.457059 42 H 5.872032 3.465955 6.136048 4.881239 2.131899 43 H 2.446989 6.818263 11.112132 6.188147 6.699268 44 H 8.012764 6.391740 7.120602 4.611690 3.131301 45 H 4.435239 8.691415 12.674391 7.053062 7.960718 46 H 4.906618 7.457524 10.165189 4.003633 6.059505 47 H 6.777928 10.852818 14.536715 8.520208 9.643192 48 H 7.117246 9.915380 12.429122 6.252292 8.165176 6 7 8 9 10 6 N 0.000000 7 N 5.082994 0.000000 8 N 6.954761 2.254490 0.000000 9 N 7.612479 10.687284 12.670956 0.000000 10 C 3.232179 2.974926 4.500666 10.387185 0.000000 11 C 2.496566 4.452532 5.943760 10.051600 1.562155 12 C 3.580243 2.428534 3.609047 10.432006 1.547242 13 C 4.673634 3.425577 4.414782 11.831389 1.535104 14 C 3.026738 5.382887 7.028791 10.102116 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522937 4.316393 4.697879 12.930317 2.577880 17 C 5.502531 3.707321 4.733075 12.227389 2.548493 18 C 1.377410 5.985787 7.750079 6.865668 4.442680 19 C 6.853703 5.239612 5.250765 14.227885 3.868017 20 C 6.837830 4.736627 5.279754 13.581420 3.844575 21 C 6.050879 2.198906 1.324128 12.266789 3.605850 22 C 2.315013 6.473054 7.942374 7.775024 4.817366 23 C 7.398138 5.389910 5.500531 14.501215 4.333159 24 C 2.454108 6.699961 8.594423 5.395640 5.552552 25 C 6.391878 1.323749 1.353444 11.718825 4.127126 26 C 3.744477 7.867178 9.648148 4.833093 6.837147 27 C 2.830257 6.520123 8.595353 4.834193 5.618955 28 C 4.879042 8.727419 10.574294 3.510996 7.937351 29 C 4.215599 7.530179 9.619338 3.511841 6.911054 30 C 5.072751 8.581244 10.565755 2.592061 7.974765 31 C 6.467488 9.713046 11.702005 1.163303 9.292494 32 H 3.329332 4.967627 6.101906 10.939953 2.143632 33 H 2.959019 2.733401 4.160836 9.456448 2.160460 34 H 4.064238 3.303346 3.920077 11.116405 2.194225 35 H 2.798585 5.290660 7.175677 9.320267 2.832341 36 H 4.064580 5.509801 6.985930 11.067848 2.767950 37 H 3.259596 6.386875 7.987785 10.143491 3.502252 38 H 3.787313 1.919170 4.053385 9.723053 1.934201 39 H 5.276739 3.551238 4.963409 11.527755 2.709451 40 H 7.584711 6.076566 5.807840 15.066023 4.730801 41 H 7.580109 5.311262 5.864841 13.992363 4.714054 42 H 6.404384 3.228132 2.152663 12.874673 4.015814 43 H 3.358992 7.333564 8.684873 7.746753 5.836991 44 H 7.093879 2.103204 2.150176 11.876419 4.960920 45 H 4.108624 8.268774 9.890981 5.633874 7.126003 46 H 2.449188 5.792333 7.950574 5.653489 4.842585 47 H 5.845619 9.669573 11.438242 3.493412 8.914247 48 H 4.844459 7.677975 9.828241 3.495099 7.240546 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819905 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675767 4.451849 5.913234 4.280111 2.220857 19 C 4.439255 4.407498 2.451854 4.839286 5.828563 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909163 2.534299 3.632310 6.128104 5.437431 22 C 3.914456 4.586216 6.197322 4.756423 2.438978 23 C 5.073499 5.090020 2.798169 5.180832 6.531314 24 C 4.941633 5.573377 7.050617 5.333491 3.584555 25 C 5.644210 3.478539 4.238766 6.574011 6.146726 26 C 6.172387 6.703751 8.343253 6.612504 4.731479 27 C 5.222215 5.834128 7.069014 5.375062 4.122395 28 C 7.364124 7.833507 9.448032 7.687380 5.979007 29 C 6.584766 7.100723 8.339069 6.647853 5.508024 30 C 7.546805 8.012347 9.451818 7.707987 6.309100 31 C 8.921243 9.334622 10.751240 9.014019 7.719610 32 H 1.094241 2.816709 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129730 35 H 2.166750 4.187728 3.544567 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409613 2.734851 3.784899 3.750719 39 H 3.763582 3.871650 2.130677 3.648701 4.949808 40 H 5.148917 5.092491 3.427728 5.613985 6.467839 41 H 5.631541 5.712856 3.427753 5.394951 7.032608 42 H 5.102078 2.874216 3.940807 6.407416 5.623995 43 H 4.948573 5.465046 7.199214 5.796240 3.498933 44 H 6.490849 4.461541 5.036727 7.288487 6.982484 45 H 6.359834 6.873454 8.608849 6.922764 4.862779 46 H 4.569113 5.243353 6.226896 4.610458 3.714433 47 H 8.303693 8.731631 10.430323 8.664127 6.875786 48 H 7.047560 7.537574 8.590425 6.974335 6.138385 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824828 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777034 4.309814 6.823147 4.539397 4.998115 22 C 6.662064 7.301165 1.373723 8.014510 8.566752 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921374 7.806377 1.470258 9.272545 9.174834 25 C 4.909013 4.344958 7.247174 5.582475 5.079242 26 C 9.131669 9.162787 2.511227 10.497561 10.528360 27 C 8.125602 7.591375 2.482171 9.426592 8.962066 28 C 10.328407 10.158283 3.780537 11.686689 11.536693 29 C 9.446800 8.760205 3.762195 10.730777 10.120548 30 C 10.475707 9.983819 4.273636 11.798676 11.357603 31 C 11.821397 11.201808 5.702374 13.129911 12.565847 32 H 2.737751 3.855379 4.307987 3.968570 4.822496 33 H 4.139715 4.492840 3.626024 5.471877 5.749542 34 H 2.893115 4.123379 4.791479 4.169901 5.118118 35 H 4.555163 3.846194 4.095797 5.573910 4.995636 36 H 3.354993 3.006759 5.346972 4.136709 3.847506 37 H 4.532970 4.634491 4.297234 5.494605 5.578277 38 H 4.023926 2.903510 4.935343 5.079333 4.224093 39 H 3.352392 1.084110 6.618390 3.867643 2.148590 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709079 4.802739 7.097830 4.399681 5.370529 43 H 7.580683 8.340832 2.220200 8.922207 9.592990 44 H 5.795697 4.895660 7.950371 6.365758 5.536673 45 H 9.252834 9.552667 2.745434 10.621680 10.892845 46 H 7.366208 6.634814 2.669534 8.621662 7.993203 47 H 11.257977 11.186905 4.656071 12.625295 12.564301 48 H 9.788252 8.844390 4.629661 11.017227 10.171142 21 22 23 24 25 21 C 0.000000 22 C 6.877819 0.000000 23 C 5.076286 8.854079 0.000000 24 C 7.812925 2.538934 9.809072 0.000000 25 C 2.090476 7.665103 5.632906 7.936462 0.000000 26 C 8.854089 3.027680 11.109451 1.403572 9.051308 27 C 7.978009 3.776794 9.771484 1.403093 7.746688 28 C 9.890358 4.411200 12.214852 2.425722 9.873850 29 C 9.111416 4.959022 11.006293 2.426447 8.688129 30 C 10.011996 5.219551 12.173847 2.803581 9.712942 31 C 11.236875 6.624660 13.444653 4.232338 10.787720 32 H 4.950059 4.212256 4.841756 5.688400 6.038216 33 H 3.199775 3.826405 6.132546 4.651855 3.870960 34 H 2.647395 4.612490 5.109530 6.054404 4.137541 35 H 6.407852 4.868186 5.731295 4.899204 6.525044 36 H 6.153336 5.780615 4.319317 6.397735 6.581120 37 H 7.009284 4.632300 5.934584 5.357802 7.592442 38 H 3.677856 5.671842 5.127316 5.626457 3.140402 39 H 4.690069 7.285648 3.373301 7.430875 4.281882 40 H 5.052402 8.513983 2.162603 9.986610 6.332229 41 H 5.781116 9.439603 2.145292 9.847985 5.544018 42 H 1.081150 6.945815 5.172665 8.202914 3.150063 43 H 7.615144 1.080629 9.825361 2.948841 8.472385 44 H 3.136140 8.483309 6.223775 8.498390 1.081456 45 H 9.005857 2.731110 11.351975 2.165337 9.430323 46 H 7.377327 4.041461 8.868320 2.147003 7.039695 47 H 10.741228 5.070964 13.204107 3.408790 10.785202 48 H 9.438853 5.900829 11.160673 3.409767 8.789199 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809165 6.141682 8.077186 7.520982 8.393962 33 H 5.726873 4.968862 6.830271 6.206279 7.042126 34 H 7.077975 6.518666 8.298415 7.825432 8.634225 35 H 6.239177 4.685499 7.179522 5.872925 7.027552 36 H 7.693942 6.363870 8.753250 7.604893 8.719576 37 H 6.521007 5.546180 7.618185 6.798537 7.744291 38 H 6.947211 5.287169 7.803120 6.362893 7.553267 39 H 8.816949 7.036637 9.704615 8.113050 9.396325 40 H 11.152709 10.249123 12.390742 11.580735 12.592623 41 H 11.227063 9.504579 12.162621 10.585359 11.875642 42 H 9.175448 8.528926 10.292005 9.718173 10.544382 43 H 2.920385 4.323123 4.256626 5.323696 5.300935 44 H 9.611860 8.158466 10.322146 8.977998 10.035337 45 H 1.084930 3.404841 2.130390 3.874737 3.388939 46 H 3.393436 1.084120 3.873112 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359760 3.254419 0.000000 34 H 9.995522 2.607707 1.779207 0.000000 35 H 8.269356 3.059454 4.260707 4.746759 0.000000 36 H 9.998967 2.497796 4.715416 4.528803 1.776171 37 H 9.053509 2.474964 4.853549 4.877972 1.774253 38 H 8.720728 4.034410 2.598004 3.460426 3.488485 39 H 10.545592 4.314899 4.529921 4.582020 3.542637 40 H 13.950599 4.493970 6.149612 4.651047 6.443963 41 H 13.021039 5.801975 6.602776 6.117936 5.556872 42 H 11.815385 4.914412 3.582835 2.547753 6.843735 43 H 6.635431 5.144818 4.667951 5.394802 5.924301 44 H 11.012798 6.969254 4.765678 5.189723 7.119832 45 H 4.581344 6.841925 5.913905 7.086127 6.709279 46 H 4.597524 5.574521 4.499453 6.024008 3.819556 47 H 2.675550 8.954865 7.709723 9.131196 8.201775 48 H 2.676029 8.049915 6.707885 8.356840 6.084828 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163712 4.706429 2.416178 0.000000 40 H 4.939748 6.139082 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772614 2.499322 4.300204 42 H 6.420307 7.186796 4.508975 5.358821 4.694173 43 H 6.815410 5.592012 6.667447 8.346789 9.353488 44 H 7.264910 8.338175 3.664636 4.667072 7.150660 45 H 8.008700 6.741404 7.463955 9.318885 11.187800 46 H 5.527887 4.924822 4.392564 6.023794 9.496672 47 H 9.741313 8.536278 8.827596 10.759991 13.291280 48 H 7.847282 7.205568 6.459395 8.091280 11.925107 41 42 43 44 45 41 H 0.000000 42 H 6.243154 0.000000 43 H 10.485035 7.610274 0.000000 44 H 5.812576 4.167134 9.292781 0.000000 45 H 11.663397 9.204450 2.256681 10.073497 0.000000 46 H 8.488659 7.991960 4.794810 7.426807 4.297771 47 H 13.212212 11.095286 4.704868 11.240257 2.452711 48 H 10.531483 10.134611 6.345770 8.960670 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739710 0.0624626 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9791667111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2319 1696. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000003082 -0.000002165 2 9 0.000000427 -0.000002206 -0.000000451 3 9 -0.000000243 0.000001481 0.000000274 4 8 -0.000000361 0.000001502 0.000000612 5 7 0.000000054 -0.000000941 0.000003071 6 7 0.000000229 -0.000000281 -0.000001482 7 7 -0.000000084 0.000000353 0.000003517 8 7 0.000000213 -0.000001064 0.000005352 9 7 -0.000000412 0.000002213 -0.000000562 10 6 0.000000046 0.000000039 0.000000185 11 6 0.000000057 -0.000000316 -0.000001597 12 6 0.000000208 -0.000001278 0.000001336 13 6 -0.000000040 0.000000490 0.000000146 14 6 -0.000000125 0.000001048 -0.000002732 15 6 0.000000202 -0.000001088 -0.000001508 16 6 0.000000024 -0.000000737 -0.000000094 17 6 -0.000000356 0.000001993 0.000000536 18 6 0.000000116 -0.000001166 -0.000001617 19 6 0.000000090 -0.000000378 -0.000000133 20 6 -0.000000496 0.000002331 0.000000593 21 6 0.000000074 -0.000001654 0.000003975 22 6 0.000000608 -0.000002818 -0.000001961 23 6 -0.000000185 0.000001166 0.000000208 24 6 0.000000131 -0.000000512 -0.000001409 25 6 -0.000000290 0.000000334 0.000005261 26 6 0.000000327 -0.000001392 -0.000001673 27 6 -0.000000174 0.000001115 -0.000000934 28 6 0.000000179 -0.000000680 -0.000001553 29 6 -0.000000233 0.000001828 -0.000000652 30 6 -0.000000167 0.000000905 -0.000000956 31 6 -0.000000268 0.000001627 -0.000000740 32 1 0.000000279 -0.000001315 -0.000001963 33 1 0.000000222 -0.000001398 0.000001412 34 1 0.000000381 -0.000002424 0.000001006 35 1 -0.000000295 0.000002013 -0.000002378 36 1 -0.000000221 0.000001548 -0.000002735 37 1 -0.000000025 0.000000689 -0.000003966 38 1 -0.000000259 0.000001565 0.000001812 39 1 -0.000000521 0.000002898 0.000000778 40 1 0.000000241 -0.000001324 -0.000000395 41 1 -0.000000637 0.000003551 0.000000838 42 1 0.000000420 -0.000002882 0.000003577 43 1 0.000000717 -0.000003764 -0.000002161 44 1 -0.000000349 0.000001200 0.000006068 45 1 0.000000491 -0.000002652 -0.000002037 46 1 -0.000000308 0.000001800 -0.000000712 47 1 0.000000275 -0.000001396 -0.000001672 48 1 -0.000000537 0.000003059 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001650 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 0.000000046 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= 6.50D-11 DEPred=-1.81D-11 R=-3.59D+00 Trust test=-3.59D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.25936014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32501 0.67499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 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0.00000 2.04867 R32 2.59596 0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 0.00000 2.64941 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.557676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716872 2.570076 2 9 0 -3.569145 -1.124062 1.740366 3 9 0 -7.011471 -1.113606 -1.428659 4 8 0 -0.871650 0.275453 -1.264310 5 7 0 -2.122075 2.042585 0.714943 6 7 0 1.547889 -1.021098 0.236549 7 7 0 -1.813707 2.737692 -0.402135 8 7 0 -3.474259 3.765174 0.724620 9 7 0 8.648138 0.957570 -1.666390 10 6 0 -1.559277 -0.214782 -0.140716 11 6 0 -0.888223 -1.566554 0.262677 12 6 0 -1.431735 0.804091 1.016689 13 6 0 -3.037258 -0.461096 -0.474550 14 6 0 -0.806519 -2.523751 -0.929625 15 6 0 0.476516 -1.386713 0.873046 16 6 0 -3.968857 -0.899546 0.467966 17 6 0 -3.518352 -0.256790 -1.770157 18 6 0 2.650208 -0.972061 1.061016 19 6 0 -5.304775 -1.125921 0.179642 20 6 0 -4.850674 -0.470448 -2.111020 21 6 0 -3.113241 2.666937 1.370263 22 6 0 2.403007 -1.318231 2.367222 23 6 0 -5.723120 -0.901917 -1.123837 24 6 0 3.945441 -0.566071 0.496037 25 6 0 -2.654868 3.758625 -0.352584 26 6 0 5.122839 -0.581181 1.259921 27 6 0 4.015323 -0.150190 -0.842181 28 6 0 6.332342 -0.190395 0.709816 29 6 0 5.219938 0.242327 -1.403909 30 6 0 6.388333 0.225256 -0.629195 31 6 0 7.633882 0.628808 -1.201121 32 1 0 -1.530538 -2.010857 1.029090 33 1 0 -0.372764 1.027413 1.169524 34 1 0 -1.852058 0.410568 1.942032 35 1 0 -0.151248 -2.114445 -1.699845 36 1 0 -1.797559 -2.688138 -1.360256 37 1 0 -0.407124 -3.488983 -0.607532 38 1 0 -1.065085 1.231422 -1.326212 39 1 0 -2.813439 0.072287 -2.525207 40 1 0 -5.990429 -1.464593 0.947103 41 1 0 -5.210731 -0.308457 -3.120719 42 1 0 -3.527664 2.296560 2.297604 43 1 0 3.086167 -1.357583 3.203585 44 1 0 -2.668040 4.520431 -1.120063 45 1 0 5.101828 -0.905791 2.294938 46 1 0 3.106848 -0.138731 -1.433669 47 1 0 7.236264 -0.206911 1.309265 48 1 0 5.262446 0.563389 -2.439321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615393 4.273546 6.297133 0.000000 5 N 5.081758 3.629484 6.201835 2.933217 0.000000 6 N 2.562413 5.334426 8.720327 3.128545 4.804545 7 N 5.937183 4.752369 6.550038 2.773705 1.351343 8 N 7.162647 4.994534 6.399295 4.786184 2.189932 9 N 9.353060 12.853061 15.797773 9.552661 11.083569 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678117 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914325 4.089019 6.382708 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024672 4.305550 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260104 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258192 9.978304 4.400786 5.655312 19 C 6.536403 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965108 3.836209 6.109229 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143076 5.873796 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637324 11.138141 5.197245 6.608159 25 C 7.079309 5.390452 6.623938 4.017910 2.090041 26 C 4.703976 8.722163 12.439993 6.560448 7.724632 27 C 4.975928 8.071068 11.084327 4.923604 6.700788 28 C 6.078851 9.998660 13.545579 7.484096 8.744335 29 C 6.293704 9.434059 12.306361 6.093278 7.850836 30 C 6.767361 10.324090 13.490234 7.287883 8.805478 31 C 8.192129 11.714637 14.750394 8.513104 10.042349 32 H 2.768077 2.334146 6.073403 3.304698 4.108406 33 H 3.279238 3.895068 7.443584 2.595742 2.072995 34 H 3.419287 2.311741 6.348559 3.355605 2.059644 35 H 4.382085 4.949538 6.938146 2.533828 5.195793 36 H 4.783440 3.898552 5.446899 3.106345 5.176051 37 H 3.817941 4.593893 7.066404 3.849431 5.940391 38 H 5.212321 4.606791 6.392899 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324151 3.854690 40 H 6.937726 2.570573 2.609591 5.841233 5.226697 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872044 3.465961 6.136055 4.881240 2.131899 43 H 2.446990 6.818264 11.112133 6.188151 6.699274 44 H 8.012776 6.391741 7.120604 4.611688 3.131301 45 H 4.435237 8.691430 12.674398 7.053086 7.960784 46 H 4.906617 7.457496 10.165175 4.003583 6.059399 47 H 6.777928 10.852828 14.536721 8.520225 9.643234 48 H 7.117244 9.915355 12.429110 6.252255 8.165082 6 7 8 9 10 6 N 0.000000 7 N 5.082986 0.000000 8 N 6.954752 2.254490 0.000000 9 N 7.612480 10.687253 12.670914 0.000000 10 C 3.232175 2.974924 4.500667 10.387176 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580236 2.428534 3.609047 10.431985 1.547241 13 C 4.673632 3.425575 4.414786 11.831382 1.535104 14 C 3.026741 5.382885 7.028793 10.102127 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316393 4.697884 12.930310 2.577881 17 C 5.502529 3.707319 4.733080 12.227384 2.548493 18 C 1.377410 5.985785 7.750074 6.865668 4.442679 19 C 6.853701 5.239611 5.250771 14.227879 3.868017 20 C 6.837829 4.736626 5.279760 13.581416 3.844575 21 C 6.050871 2.198907 1.324128 12.266753 3.605851 22 C 2.315013 6.473061 7.942380 7.775022 4.817369 23 C 7.398136 5.389909 5.500537 14.501211 4.333159 24 C 2.454108 6.699952 8.594410 5.395640 5.552548 25 C 6.391870 1.323749 1.353444 11.718786 4.127126 26 C 3.744475 7.867212 9.648183 4.833093 6.837157 27 C 2.830260 6.520054 8.595276 4.834193 5.618932 28 C 4.879041 8.727441 10.574315 3.510996 7.937358 29 C 4.215601 7.530110 9.619259 3.511841 6.911032 30 C 5.072751 8.581221 10.565725 2.592061 7.974757 31 C 6.467488 9.713017 11.701968 1.163303 9.292485 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959011 2.733401 4.160835 9.456424 2.160460 34 H 4.064232 3.303346 3.920077 11.116386 2.194224 35 H 2.798588 5.290657 7.175677 9.320279 2.832340 36 H 4.064582 5.509799 6.985933 11.067859 2.767950 37 H 3.259601 6.386873 7.987787 10.143509 3.502252 38 H 3.787308 1.919167 4.053385 9.723036 1.934201 39 H 5.276738 3.551236 4.963413 11.527751 2.709451 40 H 7.584709 6.076565 5.807846 15.066017 4.730801 41 H 7.580108 5.311261 5.864847 13.992361 4.714054 42 H 6.404376 3.228132 2.152663 12.874638 4.015817 43 H 3.358992 7.333571 8.684877 7.746748 5.836994 44 H 7.093871 2.103204 2.150176 11.876378 4.960919 45 H 4.108619 8.268845 9.891060 5.633875 7.126025 46 H 2.449194 5.792213 7.950449 5.653489 4.842544 47 H 5.845617 9.669620 11.438293 3.493412 8.914261 48 H 4.844462 7.677868 9.828121 3.495099 7.240514 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451847 5.913233 4.280111 2.220857 19 C 4.439255 4.407497 2.451854 4.839288 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632314 6.128106 5.437431 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180832 6.531314 24 C 4.941632 5.573369 7.050614 5.333494 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703774 8.343261 6.612487 4.731477 27 C 5.222218 5.834080 7.068997 5.375091 4.122396 28 C 7.364122 7.833521 9.448037 7.687370 5.979006 29 C 6.584769 7.100678 8.339053 6.647881 5.508026 30 C 7.546805 8.012330 9.451812 7.707995 6.309100 31 C 8.921243 9.334603 10.751234 9.014029 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129730 35 H 2.166750 4.187727 3.544568 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784899 3.750720 39 H 3.763582 3.871650 2.130677 3.648701 4.949809 40 H 5.148917 5.092491 3.427728 5.613986 6.467838 41 H 5.631541 5.712856 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940812 6.407419 5.623995 43 H 4.948574 5.465051 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036728 7.288486 6.982483 45 H 6.359827 6.873504 8.608864 6.922728 4.862774 46 H 4.569120 5.243272 6.226867 4.610512 3.714436 47 H 8.303689 8.731662 10.430334 8.664106 6.875784 48 H 7.047565 7.537506 8.590401 6.974378 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309818 6.823143 4.539402 4.998120 22 C 6.662066 7.301167 1.373723 8.014511 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921371 7.806376 1.470258 9.272542 9.174832 25 C 4.909014 4.344959 7.247171 5.582477 5.079245 26 C 9.131675 9.162793 2.511226 10.497565 10.528366 27 C 8.125586 7.591361 2.482171 9.426580 8.962055 28 C 10.328411 10.158289 3.780536 11.686692 11.536698 29 C 9.446785 8.760192 3.762194 10.730765 10.120538 30 C 10.475701 9.983815 4.273635 11.798672 11.357600 31 C 11.821390 11.201803 5.702373 13.129906 12.565844 32 H 2.737750 3.855378 4.307987 3.968569 4.822495 33 H 4.139715 4.492841 3.626021 5.471877 5.749542 34 H 2.893114 4.123378 4.791477 4.169900 5.118117 35 H 4.555164 3.846195 4.095797 5.573912 4.995638 36 H 3.354995 3.006759 5.346972 4.136710 3.847506 37 H 4.532971 4.634491 4.297235 5.494606 5.578276 38 H 4.023927 2.903511 4.935342 5.079334 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148590 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709086 4.802745 7.097826 4.399688 5.370536 43 H 7.580685 8.340835 2.220200 8.922208 9.592992 44 H 5.795698 4.895661 7.950368 6.365760 5.536675 45 H 9.252848 9.552680 2.745432 10.621691 10.892855 46 H 7.366183 6.634789 2.669534 8.621642 7.993185 47 H 11.257986 11.186915 4.656070 12.625303 12.564310 48 H 9.788230 8.844370 4.629661 11.017209 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076291 8.854081 0.000000 24 C 7.812913 2.538933 9.809071 0.000000 25 C 2.090476 7.665110 5.632908 7.936450 0.000000 26 C 8.854121 3.027680 11.109456 1.403571 9.051344 27 C 7.977941 3.776792 9.771474 1.403093 7.746612 28 C 9.890377 4.411200 12.214856 2.425722 9.873874 29 C 9.111346 4.959019 11.006283 2.426447 8.688050 30 C 10.011970 5.219549 12.173844 2.803580 9.712914 31 C 11.236843 6.624658 13.444649 4.232337 10.787685 32 H 4.950062 4.212256 4.841755 5.688400 6.038217 33 H 3.199773 3.826412 6.132546 4.651846 3.870960 34 H 2.647395 4.612495 5.109529 6.054397 4.137541 35 H 6.407853 4.868183 5.731297 4.899207 6.525042 36 H 6.153339 5.780614 4.319318 6.397738 6.581119 37 H 7.009286 4.632295 5.934585 5.357808 7.592442 38 H 3.677856 5.671847 5.127317 5.626451 3.140401 39 H 4.690073 7.285650 3.373301 7.430873 4.281883 40 H 5.052407 8.513984 2.162603 9.986607 6.332231 41 H 5.781121 9.439605 2.145292 9.847984 5.544021 42 H 1.081150 6.945820 5.172672 8.202902 3.150063 43 H 7.615149 1.080629 9.825363 2.948840 8.472391 44 H 3.136140 8.483316 6.223777 8.498378 1.081456 45 H 9.005929 2.731111 11.351984 2.165336 9.430402 46 H 7.377215 4.041458 8.868302 2.147004 7.039567 47 H 10.741274 5.070965 13.204115 3.408790 10.785254 48 H 9.438749 5.900826 11.160658 3.409767 8.789077 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141686 8.077183 7.520987 8.393963 33 H 5.726901 4.968804 6.830287 6.206225 7.042107 34 H 7.077997 6.518624 8.298428 7.825392 8.634210 35 H 6.239160 4.685531 7.179510 5.872955 7.027561 36 H 7.693927 6.363897 8.753240 7.604919 8.719583 37 H 6.520981 5.546227 7.618168 6.798582 7.744305 38 H 6.947231 5.287125 7.803133 6.362850 7.553253 39 H 8.816957 7.036623 9.704621 8.113037 9.396321 40 H 11.152713 10.249111 12.390745 11.580724 12.592619 41 H 11.227068 9.504571 12.162626 10.585351 11.875640 42 H 9.175477 8.528862 10.292022 9.718107 10.544356 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611898 8.158387 10.322171 8.977915 10.035307 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359738 3.254419 0.000000 34 H 9.995504 2.607708 1.779207 0.000000 35 H 8.269366 3.059453 4.260706 4.746758 0.000000 36 H 9.998977 2.497796 4.715415 4.528803 1.776171 37 H 9.053526 2.474964 4.853549 4.877972 1.774253 38 H 8.720712 4.034410 2.598004 3.460426 3.488485 39 H 10.545588 4.314898 4.529922 4.582020 3.542637 40 H 13.950593 4.493969 6.149611 4.651046 6.443964 41 H 13.021037 5.801974 6.602776 6.117935 5.556873 42 H 11.815353 4.914416 3.582833 2.547754 6.843737 43 H 6.635427 5.144819 4.667956 5.394807 5.924299 44 H 11.012761 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913966 7.086175 6.709243 46 H 4.597525 5.574530 4.499355 6.023938 3.819619 47 H 2.675550 8.954860 7.709759 9.131225 8.201754 48 H 2.676028 8.049922 6.707807 8.356780 6.084875 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163710 4.706428 2.416179 0.000000 40 H 4.939750 6.139083 6.057679 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420312 7.186800 4.508975 5.358825 4.694181 43 H 6.815409 5.592009 6.667451 8.346792 9.353489 44 H 7.264909 8.338174 3.664635 4.667072 7.150662 45 H 8.008667 6.741347 7.463995 9.318899 11.187810 46 H 5.527936 4.924905 4.392481 6.023768 9.496654 47 H 9.741293 8.536245 8.827623 10.760002 13.291288 48 H 7.847323 7.205636 6.459329 8.091259 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243160 0.000000 43 H 10.485037 7.610278 0.000000 44 H 5.812578 4.167134 9.292787 0.000000 45 H 11.663405 9.204520 2.256689 10.073578 0.000000 46 H 8.488643 7.991857 4.794804 7.426673 4.297770 47 H 13.212220 11.095329 4.704869 11.240313 2.452713 48 H 10.531470 10.134514 6.345763 8.960538 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794660863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2723 1559. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000597 -0.000003073 -0.000002097 2 9 0.000000417 -0.000002211 -0.000000445 3 9 -0.000000231 0.000001484 0.000000271 4 8 -0.000000277 0.000001426 0.000000612 5 7 0.000000003 -0.000000983 0.000003159 6 7 0.000000137 -0.000000236 -0.000001482 7 7 -0.000000068 0.000000453 0.000003571 8 7 0.000000117 -0.000001155 0.000005405 9 7 -0.000000374 0.000002207 -0.000000579 10 6 -0.000000004 0.000000080 0.000000159 11 6 0.000000071 -0.000000354 -0.000001621 12 6 0.000000215 -0.000001354 0.000001378 13 6 -0.000000050 0.000000476 0.000000188 14 6 -0.000000109 0.000001067 -0.000002751 15 6 0.000000243 -0.000001076 -0.000001593 16 6 0.000000053 -0.000000711 -0.000000142 17 6 -0.000000370 0.000001988 0.000000529 18 6 0.000000182 -0.000001222 -0.000001634 19 6 0.000000092 -0.000000391 -0.000000117 20 6 -0.000000446 0.000002349 0.000000584 21 6 0.000000110 -0.000001602 0.000003944 22 6 0.000000550 -0.000002797 -0.000001949 23 6 -0.000000234 0.000001149 0.000000225 24 6 0.000000154 -0.000000498 -0.000001385 25 6 -0.000000243 0.000000385 0.000005185 26 6 0.000000281 -0.000001376 -0.000001650 27 6 -0.000000183 0.000001084 -0.000000938 28 6 0.000000161 -0.000000670 -0.000001459 29 6 -0.000000266 0.000001793 -0.000000711 30 6 -0.000000116 0.000000927 -0.000000996 31 6 -0.000000310 0.000001622 -0.000000727 32 1 0.000000266 -0.000001298 -0.000001958 33 1 0.000000244 -0.000001420 0.000001411 34 1 0.000000398 -0.000002396 0.000000985 35 1 -0.000000302 0.000002000 -0.000002375 36 1 -0.000000207 0.000001549 -0.000002722 37 1 -0.000000026 0.000000690 -0.000003967 38 1 -0.000000318 0.000001551 0.000001814 39 1 -0.000000525 0.000002910 0.000000780 40 1 0.000000242 -0.000001328 -0.000000390 41 1 -0.000000645 0.000003553 0.000000832 42 1 0.000000458 -0.000002867 0.000003537 43 1 0.000000706 -0.000003763 -0.000002172 44 1 -0.000000352 0.000001220 0.000006061 45 1 0.000000510 -0.000002613 -0.000002060 46 1 -0.000000301 0.000001772 -0.000000713 47 1 0.000000283 -0.000001375 -0.000001666 48 1 -0.000000531 0.000003036 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001649 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 0.000000023 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= -6.46D-11 DEPred=-3.56D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.99329746D-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: 0.71795 0.28205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 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-0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 -0.00000 0.00000 -0.00000 -3.13771 D102 0.00960 -0.00000 -0.00000 0.00000 -0.00000 0.00960 D103 0.00334 0.00000 -0.00000 0.00000 -0.00000 0.00334 D104 -3.13253 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D105 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.313683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716888 2.570069 2 9 0 -3.569141 -1.124060 1.740368 3 9 0 -7.011476 -1.113597 -1.428648 4 8 0 -0.871652 0.275449 -1.264316 5 7 0 -2.122069 2.042584 0.714942 6 7 0 1.547887 -1.021100 0.236546 7 7 0 -1.813704 2.737689 -0.402138 8 7 0 -3.474247 3.765175 0.724624 9 7 0 8.648135 0.957583 -1.666382 10 6 0 -1.559277 -0.214784 -0.140720 11 6 0 -0.888224 -1.566558 0.262670 12 6 0 -1.431729 0.804088 1.016685 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806522 -2.523753 -0.929632 15 6 0 0.476515 -1.386720 0.873041 16 6 0 -3.968857 -0.899543 0.467968 17 6 0 -3.518355 -0.256789 -1.770156 18 6 0 2.650206 -0.972067 1.061014 19 6 0 -5.304776 -1.125915 0.179648 20 6 0 -4.850680 -0.470445 -2.111016 21 6 0 -3.113229 2.666938 1.370266 22 6 0 2.403005 -1.318245 2.367218 23 6 0 -5.723124 -0.901911 -1.123830 24 6 0 3.945439 -0.566071 0.496038 25 6 0 -2.654862 3.758624 -0.352583 26 6 0 5.122833 -0.581161 1.259929 27 6 0 4.015325 -0.150206 -0.842185 28 6 0 6.332335 -0.190371 0.709825 29 6 0 5.219940 0.242314 -1.403911 30 6 0 6.388330 0.225263 -0.629190 31 6 0 7.633879 0.628819 -1.201115 32 1 0 -1.530540 -2.010861 1.029083 33 1 0 -0.372757 1.027407 1.169516 34 1 0 -1.852050 0.410566 1.942029 35 1 0 -0.151249 -2.114448 -1.699851 36 1 0 -1.797561 -2.688137 -1.360265 37 1 0 -0.407128 -3.488987 -0.607541 38 1 0 -1.065085 1.231419 -1.326217 39 1 0 -2.813444 0.072286 -2.525208 40 1 0 -5.990429 -1.464585 0.947111 41 1 0 -5.210739 -0.308453 -3.120713 42 1 0 -3.527649 2.296561 2.297608 43 1 0 3.086165 -1.357603 3.203580 44 1 0 -2.668036 4.520431 -1.120063 45 1 0 5.101819 -0.905756 2.294950 46 1 0 3.106853 -0.138762 -1.433678 47 1 0 7.236254 -0.206871 1.309280 48 1 0 5.262451 0.563364 -2.439327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128546 4.804539 7 N 5.937189 4.752368 6.550035 2.773704 1.351343 8 N 7.162650 4.994533 6.399295 4.786185 2.189932 9 N 9.353060 12.853055 15.797776 9.552660 11.083556 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840941 12 C 3.678121 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258187 9.978304 4.400789 5.655306 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965111 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143080 5.873795 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637318 11.138141 5.197247 6.608151 25 C 7.079315 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722155 12.439991 6.560446 7.724613 27 C 4.975928 8.071066 11.084331 4.923609 6.700789 28 C 6.078851 9.998651 13.545579 7.484093 8.744316 29 C 6.293705 9.434056 12.306366 6.093282 7.850834 30 C 6.767361 10.324084 13.490236 7.287884 8.805466 31 C 8.192129 11.714631 14.750397 8.513103 10.042337 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595742 2.072995 34 H 3.419288 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949542 6.938153 2.533827 5.195793 36 H 4.783438 3.898559 5.446903 3.106342 5.176051 37 H 3.817937 4.593896 7.066406 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872044 3.465961 6.136059 4.881241 2.131899 43 H 2.446990 6.818258 11.112130 6.188156 6.699275 44 H 8.012782 6.391739 7.120601 4.611688 3.131301 45 H 4.435238 8.691419 12.674395 7.053083 7.960759 46 H 4.906617 7.457498 10.165181 4.003593 6.059411 47 H 6.777928 10.852817 14.536719 8.520221 9.643209 48 H 7.117245 9.915355 12.429117 6.252261 8.165086 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687243 12.670898 0.000000 10 C 3.232173 2.974924 4.500668 10.387173 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431974 1.547242 13 C 4.673632 3.425574 4.414787 11.831380 1.535104 14 C 3.026744 5.382884 7.028794 10.102130 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522934 4.316391 4.697883 12.930308 2.577881 17 C 5.502530 3.707318 4.733082 12.227386 2.548493 18 C 1.377410 5.985782 7.750068 6.865668 4.442678 19 C 6.853701 5.239608 5.250771 14.227878 3.868017 20 C 6.837830 4.736624 5.279762 13.581420 3.844575 21 C 6.050864 2.198907 1.324127 12.266737 3.605852 22 C 2.315013 6.473064 7.942378 7.775022 4.817370 23 C 7.398137 5.389907 5.500538 14.501213 4.333159 24 C 2.454108 6.699946 8.594399 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718773 4.127126 26 C 3.744476 7.867196 9.648160 4.833092 6.837152 27 C 2.830259 6.520058 8.595278 4.834193 5.618934 28 C 4.879041 8.727425 10.574291 3.510996 7.937352 29 C 4.215600 7.530112 9.619257 3.511841 6.911033 30 C 5.072751 8.581212 10.565710 2.592061 7.974754 31 C 6.467488 9.713008 11.701952 1.163303 9.292482 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959002 2.733402 4.160834 9.456411 2.160460 34 H 4.064224 3.303346 3.920077 11.116373 2.194224 35 H 2.798590 5.290656 7.175679 9.320282 2.832341 36 H 4.064584 5.509797 6.985934 11.067862 2.767949 37 H 3.259606 6.386872 7.987787 10.143517 3.502252 38 H 3.787307 1.919167 4.053385 9.723032 1.934201 39 H 5.276740 3.551237 4.963416 11.527755 2.709451 40 H 7.584708 6.076563 5.807845 15.066015 4.730802 41 H 7.580111 5.311260 5.864850 13.992366 4.714054 42 H 6.404368 3.228132 2.152663 12.874619 4.015818 43 H 3.358992 7.333576 8.684878 7.746749 5.836995 44 H 7.093868 2.103204 2.150176 11.876366 4.960919 45 H 4.108620 8.268823 9.891028 5.633875 7.126018 46 H 2.449192 5.792229 7.950464 5.653488 4.842550 47 H 5.845617 9.669598 11.438261 3.493412 8.914254 48 H 4.844461 7.677877 9.828127 3.495099 7.240517 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490295 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805847 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586221 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573361 7.050613 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703758 8.343257 6.612495 4.731478 27 C 5.222217 5.834079 7.069000 5.375089 4.122396 28 C 7.364123 7.833505 9.448033 7.687377 5.979006 29 C 6.584768 7.100674 8.339055 6.647880 5.508025 30 C 7.546806 8.012320 9.451811 7.707999 6.309100 31 C 8.921244 9.334592 10.751233 9.014032 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712856 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465052 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359829 6.873484 8.608859 6.922740 4.862776 46 H 4.569118 5.243279 6.226873 4.610504 3.714435 47 H 8.303691 8.731642 10.430329 8.664116 6.875785 48 H 7.047564 7.537507 8.590405 6.974374 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777039 4.309821 6.823135 4.539403 4.998122 22 C 6.662063 7.301168 1.373723 8.014507 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806377 1.470258 9.272540 9.174834 25 C 4.909013 4.344960 7.247168 5.582476 5.079245 26 C 9.131670 9.162793 2.511227 10.497561 10.528366 27 C 8.125587 7.591366 2.482171 9.426581 8.962061 28 C 10.328406 10.158288 3.780536 11.686688 11.536698 29 C 9.446785 8.760197 3.762195 10.730766 10.120544 30 C 10.475699 9.983817 4.273635 11.798670 11.357604 31 C 11.821388 11.201806 5.702373 13.129904 12.565847 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626014 5.471877 5.749542 34 H 2.893114 4.123379 4.791468 4.169900 5.118117 35 H 4.555169 3.846199 4.095798 5.573917 4.995643 36 H 3.355000 3.006758 5.346973 4.136717 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709088 4.802748 7.097816 4.399690 5.370540 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536674 45 H 9.252840 9.552678 2.745432 10.621684 10.892853 46 H 7.366187 6.634798 2.669534 8.621647 7.993193 47 H 11.257979 11.186914 4.656071 12.625297 12.564309 48 H 9.788233 8.844377 4.629661 11.017212 10.171133 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812901 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936443 0.000000 26 C 8.854098 3.027680 11.109454 1.403571 9.051324 27 C 7.977940 3.776792 9.771478 1.403093 7.746616 28 C 9.890353 4.411200 12.214854 2.425722 9.873854 29 C 9.111343 4.959020 11.006286 2.426447 8.688051 30 C 10.011955 5.219549 12.173845 2.803580 9.712903 31 C 11.236827 6.624659 13.444651 4.232337 10.787673 32 H 4.950062 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651835 3.870960 34 H 2.647395 4.612490 5.109530 6.054386 4.137541 35 H 6.407854 4.868183 5.731303 4.899210 6.525043 36 H 6.153341 5.780613 4.319322 6.397740 6.581118 37 H 7.009287 4.632295 5.934587 5.357814 7.592442 38 H 3.677857 5.671851 5.127317 5.626450 3.140401 39 H 4.690076 7.285653 3.373301 7.430877 4.281885 40 H 5.052407 8.513979 2.162603 9.986604 6.332229 41 H 5.781124 9.439606 2.145292 9.847987 5.544021 42 H 1.081150 6.945814 5.172675 8.202888 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472395 44 H 3.136140 8.483319 6.223775 8.498373 1.081456 45 H 9.005898 2.731111 11.351980 2.165337 9.430375 46 H 7.377227 4.041459 8.868308 2.147003 7.039584 47 H 10.741243 5.070964 13.204112 3.408790 10.785227 48 H 9.438752 5.900827 11.160664 3.409767 8.789086 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809163 6.141686 8.077184 7.520986 8.393963 33 H 5.726882 4.968801 6.830268 6.206220 7.042094 34 H 7.077978 6.518620 8.298410 7.825386 8.634198 35 H 6.239167 4.685529 7.179518 5.872953 7.027564 36 H 7.693934 6.363895 8.753246 7.604918 8.719586 37 H 6.520995 5.546225 7.618181 6.798581 7.744312 38 H 6.947225 5.287130 7.803127 6.362854 7.553251 39 H 8.816958 7.036630 9.704622 8.113043 9.396325 40 H 11.152707 10.249112 12.390740 11.580724 12.592616 41 H 11.227070 9.504577 12.162628 10.585358 11.875645 42 H 9.175452 8.528859 10.291996 9.718101 10.544339 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611880 8.158393 10.322152 8.977918 10.035297 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359725 3.254421 0.000000 34 H 9.995491 2.607709 1.779207 0.000000 35 H 8.269369 3.059453 4.260703 4.746757 0.000000 36 H 9.998980 2.497796 4.715414 4.528805 1.776171 37 H 9.053533 2.474963 4.853548 4.877972 1.774253 38 H 8.720709 4.034410 2.598004 3.460426 3.488484 39 H 10.545592 4.314896 4.529922 4.582021 3.542640 40 H 13.950591 4.493968 6.149611 4.651046 6.443970 41 H 13.021043 5.801971 6.602776 6.117935 5.556879 42 H 11.815335 4.914417 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667959 5.394804 5.924298 44 H 11.012750 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841919 5.913942 7.086152 6.709254 46 H 4.597524 5.574528 4.499362 6.023942 3.819609 47 H 2.675549 8.954862 7.709736 9.131203 8.201763 48 H 2.676029 8.049921 6.707806 8.356779 6.084870 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358829 4.694182 43 H 6.815408 5.592007 6.667457 8.346795 9.353484 44 H 7.264907 8.338174 3.664635 4.667073 7.150659 45 H 8.008678 6.741367 7.463985 9.318898 11.187802 46 H 5.527928 4.924893 4.392495 6.023777 9.496657 47 H 9.741302 8.536262 8.827613 10.760002 13.291281 48 H 7.847318 7.205631 6.459336 8.091267 11.925093 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812578 4.167134 9.292793 0.000000 45 H 11.663405 9.204486 2.256686 10.073552 0.000000 46 H 8.488652 7.991866 4.794806 7.426693 4.297771 47 H 13.212221 11.095296 4.704869 11.240287 2.452712 48 H 10.531479 10.134515 6.345765 8.960550 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796044481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1451 725. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2314 1075. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000598 -0.000003078 -0.000002089 2 9 0.000000399 -0.000002209 -0.000000477 3 9 -0.000000270 0.000001478 0.000000250 4 8 -0.000000262 0.000001460 0.000000626 5 7 0.000000085 -0.000000976 0.000003002 6 7 0.000000081 -0.000000279 -0.000001420 7 7 -0.000000142 0.000000430 0.000003765 8 7 0.000000044 -0.000000998 0.000005337 9 7 -0.000000415 0.000002204 -0.000000555 10 6 -0.000000018 0.000000115 0.000000180 11 6 0.000000116 -0.000000389 -0.000001589 12 6 0.000000208 -0.000001294 0.000001352 13 6 -0.000000081 0.000000445 0.000000224 14 6 -0.000000126 0.000001070 -0.000002735 15 6 0.000000216 -0.000001019 -0.000001670 16 6 0.000000134 -0.000000695 -0.000000144 17 6 -0.000000379 0.000001990 0.000000521 18 6 0.000000277 -0.000001220 -0.000001619 19 6 0.000000053 -0.000000393 -0.000000136 20 6 -0.000000427 0.000002354 0.000000569 21 6 0.000000214 -0.000001699 0.000003911 22 6 0.000000539 -0.000002763 -0.000001989 23 6 -0.000000199 0.000001146 0.000000249 24 6 0.000000123 -0.000000509 -0.000001398 25 6 -0.000000197 0.000000294 0.000005171 26 6 0.000000242 -0.000001394 -0.000001678 27 6 -0.000000193 0.000001088 -0.000000874 28 6 0.000000143 -0.000000728 -0.000001381 29 6 -0.000000384 0.000001811 -0.000000746 30 6 -0.000000195 0.000000890 -0.000000938 31 6 -0.000000079 0.000001691 -0.000000843 32 1 0.000000276 -0.000001306 -0.000001965 33 1 0.000000220 -0.000001434 0.000001414 34 1 0.000000393 -0.000002397 0.000000993 35 1 -0.000000296 0.000001998 -0.000002388 36 1 -0.000000208 0.000001546 -0.000002726 37 1 -0.000000024 0.000000685 -0.000003978 38 1 -0.000000316 0.000001530 0.000001793 39 1 -0.000000533 0.000002912 0.000000790 40 1 0.000000250 -0.000001331 -0.000000375 41 1 -0.000000645 0.000003550 0.000000841 42 1 0.000000414 -0.000002882 0.000003607 43 1 0.000000714 -0.000003762 -0.000002169 44 1 -0.000000365 0.000001237 0.000006071 45 1 0.000000517 -0.000002630 -0.000002062 46 1 -0.000000292 0.000001794 -0.000000715 47 1 0.000000308 -0.000001391 -0.000001669 48 1 -0.000000520 0.000003061 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001649 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 0.000000022 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 5.46D-12 DEPred=-3.31D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.00320231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38719 0.61281 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 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 0.00000 2.05598 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 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-3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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 0.000007 0.000004 NO Predicted change in Energy=-3.563529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716878 2.570073 2 9 0 -3.569143 -1.124060 1.740367 3 9 0 -7.011473 -1.113602 -1.428654 4 8 0 -0.871651 0.275452 -1.264313 5 7 0 -2.122073 2.042585 0.714943 6 7 0 1.547888 -1.021099 0.236547 7 7 0 -1.813706 2.737691 -0.402137 8 7 0 -3.474255 3.765174 0.724622 9 7 0 8.648138 0.957574 -1.666386 10 6 0 -1.559277 -0.214783 -0.140718 11 6 0 -0.888223 -1.566555 0.262674 12 6 0 -1.431732 0.804090 1.016687 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806520 -2.523751 -0.929628 15 6 0 0.476516 -1.386715 0.873044 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518354 -0.256790 -1.770156 18 6 0 2.650207 -0.972063 1.061015 19 6 0 -5.304775 -1.125918 0.179645 20 6 0 -4.850677 -0.470447 -2.111018 21 6 0 -3.113236 2.666937 1.370265 22 6 0 2.403006 -1.318236 2.367220 23 6 0 -5.723122 -0.901915 -1.123833 24 6 0 3.945441 -0.566071 0.496038 25 6 0 -2.654867 3.758624 -0.352583 26 6 0 5.122837 -0.581173 1.259925 27 6 0 4.015325 -0.150196 -0.842182 28 6 0 6.332339 -0.190386 0.709820 29 6 0 5.219939 0.242322 -1.403909 30 6 0 6.388332 0.225258 -0.629192 31 6 0 7.633882 0.628812 -1.201118 32 1 0 -1.530538 -2.010859 1.029087 33 1 0 -0.372761 1.027411 1.169520 34 1 0 -1.852054 0.410567 1.942030 35 1 0 -0.151248 -2.114446 -1.699848 36 1 0 -1.797560 -2.688137 -1.360261 37 1 0 -0.407125 -3.488984 -0.607536 38 1 0 -1.065086 1.231421 -1.326215 39 1 0 -2.813441 0.072286 -2.525207 40 1 0 -5.990429 -1.464589 0.947107 41 1 0 -5.210735 -0.308456 -3.120716 42 1 0 -3.527658 2.296560 2.297606 43 1 0 3.086166 -1.357591 3.203583 44 1 0 -2.668040 4.520431 -1.120063 45 1 0 5.101824 -0.905778 2.294943 46 1 0 3.106850 -0.138742 -1.433672 47 1 0 7.236260 -0.206896 1.309271 48 1 0 5.262448 0.563379 -2.439323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081760 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334425 8.720328 3.128545 4.804543 7 N 5.937186 4.752368 6.550036 2.773705 1.351343 8 N 7.162647 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853059 15.797775 9.552662 11.083565 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678118 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089022 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305550 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258190 9.978304 4.400788 5.655309 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965109 3.836207 6.109229 4.205342 1.342262 22 C 1.712383 6.008095 10.152977 5.143078 5.873795 23 C 7.497422 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637321 11.138141 5.197247 6.608156 25 C 7.079311 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722160 12.439992 6.560447 7.724625 27 C 4.975928 8.071067 11.084330 4.923607 6.700789 28 C 6.078851 9.998656 13.545579 7.484095 8.744328 29 C 6.293704 9.434058 12.306364 6.093280 7.850836 30 C 6.767361 10.324087 13.490236 7.287884 8.805474 31 C 8.192129 11.714634 14.750396 8.513104 10.042345 32 H 2.768076 2.334147 6.073401 3.304698 4.108406 33 H 3.279241 3.895068 7.443584 2.595742 2.072995 34 H 3.419286 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949540 6.938150 2.533827 5.195793 36 H 4.783439 3.898556 5.446901 3.106343 5.176051 37 H 3.817940 4.593895 7.066405 3.849431 5.940391 38 H 5.212324 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872043 3.465960 6.136056 4.881241 2.131899 43 H 2.446990 6.818261 11.112131 6.188153 6.699274 44 H 8.012778 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691425 12.674397 7.053085 7.960774 46 H 4.906617 7.457497 10.165178 4.003588 6.059403 47 H 6.777928 10.852823 14.536721 8.520224 9.643225 48 H 7.117244 9.915355 12.429114 6.252258 8.165084 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954750 2.254490 0.000000 9 N 7.612480 10.687251 12.670909 0.000000 10 C 3.232175 2.974924 4.500667 10.387175 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431981 1.547241 13 C 4.673632 3.425575 4.414786 11.831382 1.535104 14 C 3.026742 5.382885 7.028793 10.102128 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316391 4.697882 12.930310 2.577881 17 C 5.502530 3.707319 4.733081 12.227386 2.548493 18 C 1.377410 5.985784 7.750072 6.865668 4.442679 19 C 6.853701 5.239609 5.250770 14.227879 3.868017 20 C 6.837830 4.736625 5.279761 13.581419 3.844575 21 C 6.050868 2.198907 1.324127 12.266747 3.605852 22 C 2.315013 6.473063 7.942379 7.775022 4.817370 23 C 7.398137 5.389908 5.500537 14.501213 4.333159 24 C 2.454108 6.699950 8.594406 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718783 4.127126 26 C 3.744475 7.867206 9.648174 4.833093 6.837155 27 C 2.830260 6.520056 8.595277 4.834193 5.618933 28 C 4.879041 8.727436 10.574306 3.510996 7.937356 29 C 4.215601 7.530112 9.619259 3.511841 6.911033 30 C 5.072751 8.581218 10.565720 2.592061 7.974756 31 C 6.467488 9.713015 11.701963 1.163303 9.292484 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959007 2.733402 4.160835 9.456419 2.160460 34 H 4.064228 3.303346 3.920077 11.116381 2.194224 35 H 2.798588 5.290657 7.175678 9.320280 2.832340 36 H 4.064583 5.509798 6.985933 11.067860 2.767950 37 H 3.259603 6.386873 7.987787 10.143512 3.502252 38 H 3.787308 1.919167 4.053385 9.723036 1.934201 39 H 5.276739 3.551237 4.963415 11.527754 2.709451 40 H 7.584708 6.076564 5.807844 15.066017 4.730802 41 H 7.580110 5.311261 5.864848 13.992364 4.714054 42 H 6.404373 3.228132 2.152663 12.874631 4.015817 43 H 3.358992 7.333573 8.684877 7.746749 5.836994 44 H 7.093870 2.103204 2.150176 11.876376 4.960919 45 H 4.108619 8.268837 9.891048 5.633875 7.126022 46 H 2.449193 5.792220 7.950455 5.653489 4.842547 47 H 5.845617 9.669612 11.438281 3.493412 8.914259 48 H 4.844462 7.677873 9.828124 3.495099 7.240515 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451844 5.913232 4.280112 2.220857 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586221 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941633 5.573366 7.050614 5.333495 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172384 6.703767 8.343260 6.612490 4.731477 27 C 5.222218 5.834079 7.068999 5.375090 4.122396 28 C 7.364122 7.833515 9.448036 7.687372 5.979006 29 C 6.584769 7.100676 8.339054 6.647880 5.508025 30 C 7.546806 8.012326 9.451812 7.707997 6.309100 31 C 8.921244 9.334599 10.751234 9.014030 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187727 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631541 5.712856 3.427753 5.394952 7.032609 42 H 5.102080 2.874217 3.940813 6.407420 5.623993 43 H 4.948574 5.465051 7.199215 5.796238 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359828 6.873496 8.608862 6.922733 4.862774 46 H 4.569119 5.243274 6.226869 4.610509 3.714436 47 H 8.303690 8.731654 10.430332 8.664110 6.875784 48 H 7.047565 7.537506 8.590403 6.974377 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777038 4.309819 6.823140 4.539401 4.998121 22 C 6.662064 7.301168 1.373723 8.014509 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921370 7.806377 1.470258 9.272541 9.174833 25 C 4.909013 4.344960 7.247170 5.582476 5.079244 26 C 9.131673 9.162794 2.511226 10.497564 10.528366 27 C 8.125587 7.591364 2.482171 9.426581 8.962058 28 C 10.328409 10.158289 3.780536 11.686690 11.536698 29 C 9.446785 8.760195 3.762194 10.730766 10.120541 30 C 10.475700 9.983816 4.273635 11.798671 11.357603 31 C 11.821390 11.201805 5.702373 13.129905 12.565846 32 H 2.737749 3.855377 4.307987 3.968568 4.822494 33 H 4.139715 4.492841 3.626018 5.471877 5.749542 34 H 2.893114 4.123378 4.791473 4.169900 5.118117 35 H 4.555167 3.846197 4.095797 5.573915 4.995640 36 H 3.354998 3.006758 5.346973 4.136714 3.847507 37 H 4.532972 4.634491 4.297236 5.494607 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709086 4.802746 7.097821 4.399688 5.370537 43 H 7.580683 8.340835 2.220200 8.922206 9.592991 44 H 5.795696 4.895661 7.950368 6.365758 5.536674 45 H 9.252845 9.552679 2.745432 10.621688 10.892855 46 H 7.366185 6.634793 2.669534 8.621644 7.993189 47 H 11.257984 11.186915 4.656071 12.625301 12.564310 48 H 9.788231 8.844374 4.629661 11.017211 10.171130 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076291 8.854080 0.000000 24 C 7.812908 2.538933 9.809071 0.000000 25 C 2.090476 7.665110 5.632907 7.936448 0.000000 26 C 8.854112 3.027680 11.109455 1.403571 9.051337 27 C 7.977941 3.776792 9.771476 1.403093 7.746614 28 C 9.890368 4.411200 12.214855 2.425722 9.873867 29 C 9.111345 4.959020 11.006285 2.426447 8.688052 30 C 10.011964 5.219549 12.173845 2.803580 9.712911 31 C 11.236837 6.624658 13.444651 4.232337 10.787682 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199773 3.826412 6.132546 4.651841 3.870960 34 H 2.647395 4.612492 5.109530 6.054392 4.137541 35 H 6.407854 4.868183 5.731300 4.899208 6.525043 36 H 6.153340 5.780614 4.319320 6.397739 6.581119 37 H 7.009287 4.632296 5.934586 5.357810 7.592442 38 H 3.677857 5.671849 5.127317 5.626451 3.140402 39 H 4.690074 7.285651 3.373301 7.430875 4.281884 40 H 5.052406 8.513981 2.162603 9.986606 6.332229 41 H 5.781122 9.439605 2.145292 9.847986 5.544021 42 H 1.081150 6.945816 5.172673 8.202896 3.150063 43 H 7.615147 1.080629 9.825361 2.948840 8.472392 44 H 3.136140 8.483318 6.223775 8.498377 1.081456 45 H 9.005917 2.731111 11.351982 2.165336 9.430392 46 H 7.377220 4.041458 8.868305 2.147003 7.039574 47 H 10.741262 5.070965 13.204114 3.408790 10.785245 48 H 9.438750 5.900826 11.160661 3.409767 8.789082 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141686 8.077184 7.520987 8.393963 33 H 5.726894 4.968802 6.830280 6.206222 7.042101 34 H 7.077988 6.518622 8.298420 7.825389 8.634205 35 H 6.239163 4.685530 7.179513 5.872954 7.027562 36 H 7.693930 6.363896 8.753242 7.604919 8.719585 37 H 6.520986 5.546227 7.618173 6.798582 7.744308 38 H 6.947230 5.287128 7.803132 6.362852 7.553254 39 H 8.816958 7.036626 9.704622 8.113040 9.396324 40 H 11.152710 10.249111 12.390743 11.580724 12.592618 41 H 11.227070 9.504574 12.162627 10.585355 11.875643 42 H 9.175467 8.528861 10.292012 9.718105 10.544349 43 H 2.920387 4.323119 4.256625 5.323691 5.300932 44 H 9.611892 8.158390 10.322165 8.977918 10.035305 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359732 3.254420 0.000000 34 H 9.995498 2.607708 1.779207 0.000000 35 H 8.269367 3.059453 4.260704 4.746758 0.000000 36 H 9.998978 2.497796 4.715415 4.528804 1.776171 37 H 9.053528 2.474964 4.853548 4.877972 1.774253 38 H 8.720712 4.034410 2.598004 3.460426 3.488484 39 H 10.545591 4.314897 4.529922 4.582020 3.542638 40 H 13.950592 4.493969 6.149612 4.651046 6.443967 41 H 13.021040 5.801972 6.602776 6.117935 5.556876 42 H 11.815346 4.914416 3.582833 2.547754 6.843738 43 H 6.635428 5.144818 4.667957 5.394805 5.924299 44 H 11.012759 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841917 5.913956 7.086165 6.709247 46 H 4.597525 5.574529 4.499357 6.023939 3.819615 47 H 2.675550 8.954861 7.709750 9.131215 8.201757 48 H 2.676029 8.049922 6.707806 8.356779 6.084873 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706428 2.416180 0.000000 40 H 4.939754 6.139085 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592008 6.667454 8.346793 9.353486 44 H 7.264908 8.338174 3.664635 4.667073 7.150659 45 H 8.008671 6.741355 7.463992 9.318899 11.187806 46 H 5.527933 4.924901 4.392487 6.023772 9.496655 47 H 9.741296 8.536252 8.827620 10.760003 13.291285 48 H 7.847321 7.205634 6.459333 8.091263 11.925092 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485037 7.610275 0.000000 44 H 5.812578 4.167134 9.292790 0.000000 45 H 11.663406 9.204506 2.256688 10.073569 0.000000 46 H 8.488648 7.991860 4.794805 7.426682 4.297771 47 H 13.212221 11.095315 4.704869 11.240304 2.452713 48 H 10.531475 10.134514 6.345764 8.960544 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795226213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 814 237. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000596 -0.000003080 -0.000002110 2 9 0.000000405 -0.000002207 -0.000000479 3 9 -0.000000266 0.000001480 0.000000257 4 8 -0.000000271 0.000001460 0.000000615 5 7 0.000000114 -0.000000983 0.000003006 6 7 0.000000094 -0.000000253 -0.000001433 7 7 -0.000000176 0.000000408 0.000003750 8 7 0.000000064 -0.000000975 0.000005313 9 7 -0.000000374 0.000002221 -0.000000574 10 6 -0.000000017 0.000000095 0.000000192 11 6 0.000000096 -0.000000359 -0.000001574 12 6 0.000000196 -0.000001284 0.000001368 13 6 -0.000000078 0.000000451 0.000000203 14 6 -0.000000121 0.000001061 -0.000002732 15 6 0.000000210 -0.000001059 -0.000001646 16 6 0.000000118 -0.000000702 -0.000000136 17 6 -0.000000371 0.000001985 0.000000533 18 6 0.000000254 -0.000001217 -0.000001609 19 6 0.000000071 -0.000000390 -0.000000123 20 6 -0.000000434 0.000002354 0.000000571 21 6 0.000000214 -0.000001723 0.000003928 22 6 0.000000543 -0.000002784 -0.000001989 23 6 -0.000000208 0.000001153 0.000000236 24 6 0.000000112 -0.000000508 -0.000001410 25 6 -0.000000201 0.000000318 0.000005179 26 6 0.000000293 -0.000001382 -0.000001675 27 6 -0.000000163 0.000001100 -0.000000915 28 6 0.000000165 -0.000000687 -0.000001475 29 6 -0.000000295 0.000001804 -0.000000696 30 6 -0.000000145 0.000000909 -0.000000962 31 6 -0.000000284 0.000001622 -0.000000747 32 1 0.000000279 -0.000001299 -0.000001974 33 1 0.000000214 -0.000001432 0.000001411 34 1 0.000000400 -0.000002397 0.000000986 35 1 -0.000000292 0.000002002 -0.000002392 36 1 -0.000000209 0.000001547 -0.000002727 37 1 -0.000000025 0.000000687 -0.000003976 38 1 -0.000000312 0.000001531 0.000001800 39 1 -0.000000531 0.000002907 0.000000786 40 1 0.000000244 -0.000001328 -0.000000379 41 1 -0.000000645 0.000003551 0.000000837 42 1 0.000000417 -0.000002882 0.000003614 43 1 0.000000718 -0.000003765 -0.000002164 44 1 -0.000000364 0.000001230 0.000006070 45 1 0.000000512 -0.000002615 -0.000002043 46 1 -0.000000294 0.000001770 -0.000000717 47 1 0.000000278 -0.000001372 -0.000001666 48 1 -0.000000528 0.000003036 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 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 0.000000030 RMS 0.000000008 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= 2.64D-11 DEPred=-3.56D-12 R=-7.40D+00 Trust test=-7.40D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.50141764D-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: 0.78979 0.21021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 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-0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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=-4.737338D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716891 2.570070 2 9 0 -3.569141 -1.124056 1.740370 3 9 0 -7.011477 -1.113597 -1.428646 4 8 0 -0.871652 0.275446 -1.264317 5 7 0 -2.122066 2.042584 0.714938 6 7 0 1.547887 -1.021101 0.236547 7 7 0 -1.813701 2.737687 -0.402144 8 7 0 -3.474243 3.765177 0.724618 9 7 0 8.648133 0.957591 -1.666379 10 6 0 -1.559277 -0.214786 -0.140720 11 6 0 -0.888224 -1.566559 0.262672 12 6 0 -1.431728 0.804088 1.016683 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806523 -2.523756 -0.929629 15 6 0 0.476515 -1.386721 0.873042 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518356 -0.256792 -1.770156 18 6 0 2.650206 -0.972068 1.061015 19 6 0 -5.304776 -1.125913 0.179651 20 6 0 -4.850680 -0.470447 -2.111015 21 6 0 -3.113226 2.666941 1.370262 22 6 0 2.403005 -1.318247 2.367218 23 6 0 -5.723124 -0.901911 -1.123828 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654858 3.758624 -0.352589 26 6 0 5.122835 -0.581173 1.259926 27 6 0 4.015322 -0.150193 -0.842180 28 6 0 6.332336 -0.190381 0.709823 29 6 0 5.219936 0.242330 -1.403905 30 6 0 6.388328 0.225267 -0.629188 31 6 0 7.633877 0.628825 -1.201112 32 1 0 -1.530540 -2.010861 1.029085 33 1 0 -0.372756 1.027407 1.169513 34 1 0 -1.852049 0.410568 1.942027 35 1 0 -0.151250 -2.114452 -1.699849 36 1 0 -1.797562 -2.688140 -1.360262 37 1 0 -0.407130 -3.488989 -0.607537 38 1 0 -1.065085 1.231415 -1.326220 39 1 0 -2.813444 0.072281 -2.525208 40 1 0 -5.990429 -1.464581 0.947114 41 1 0 -5.210740 -0.308457 -3.120713 42 1 0 -3.527645 2.296566 2.297605 43 1 0 3.086166 -1.357605 3.203580 44 1 0 -2.668032 4.520429 -1.120071 45 1 0 5.101822 -0.905780 2.294943 46 1 0 3.106848 -0.138740 -1.433670 47 1 0 7.236257 -0.206891 1.309275 48 1 0 5.262445 0.563390 -2.439319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081765 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334422 8.720328 3.128545 4.804537 7 N 5.937192 4.752367 6.550035 2.773704 1.351343 8 N 7.162652 4.994533 6.399297 4.786185 2.189932 9 N 9.353060 12.853053 15.797775 9.552658 11.083549 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914321 4.089024 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024675 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258187 9.978304 4.400789 5.655305 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836209 6.109231 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143081 5.873796 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637317 11.138141 5.197246 6.608148 25 C 7.079317 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722155 12.439992 6.560447 7.724616 27 C 4.975928 8.071063 11.084330 4.923605 6.700778 28 C 6.078851 9.998651 13.545579 7.484094 8.744317 29 C 6.293704 9.434053 12.306364 6.093277 7.850822 30 C 6.767361 10.324083 13.490236 7.287882 8.805461 31 C 8.192129 11.714629 14.750396 8.513102 10.042330 32 H 2.768075 2.334147 6.073400 3.304698 4.108407 33 H 3.279248 3.895068 7.443584 2.595742 2.072995 34 H 3.419290 2.311740 6.348559 3.355605 2.059644 35 H 4.382082 4.949543 6.938154 2.533827 5.195793 36 H 4.783437 3.898560 5.446904 3.106341 5.176051 37 H 3.817936 4.593897 7.066407 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872047 3.465962 6.136060 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188157 6.699276 44 H 8.012784 6.391739 7.120602 4.611688 3.131301 45 H 4.435238 8.691421 12.674396 7.053086 7.960768 46 H 4.906617 7.457494 10.165179 4.003585 6.059392 47 H 6.777928 10.852818 14.536720 8.520224 9.643214 48 H 7.117244 9.915351 12.429115 6.252254 8.165069 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954744 2.254490 0.000000 9 N 7.612480 10.687236 12.670888 0.000000 10 C 3.232172 2.974924 4.500668 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580228 2.428534 3.609047 10.431969 1.547241 13 C 4.673631 3.425574 4.414788 11.831379 1.535104 14 C 3.026744 5.382883 7.028794 10.102133 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316391 4.697884 12.930306 2.577881 17 C 5.502530 3.707319 4.733083 12.227385 2.548493 18 C 1.377410 5.985781 7.750066 6.865668 4.442678 19 C 6.853700 5.239608 5.250772 14.227877 3.868017 20 C 6.837830 4.736624 5.279764 13.581419 3.844575 21 C 6.050862 2.198907 1.324127 12.266728 3.605853 22 C 2.315013 6.473066 7.942379 7.775022 4.817371 23 C 7.398137 5.389907 5.500540 14.501212 4.333159 24 C 2.454108 6.699944 8.594396 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718764 4.127126 26 C 3.744475 7.867200 9.648163 4.833093 6.837153 27 C 2.830260 6.520046 8.595264 4.834193 5.618930 28 C 4.879041 8.727427 10.574292 3.510996 7.937353 29 C 4.215600 7.530099 9.619242 3.511841 6.911029 30 C 5.072751 8.581206 10.565703 2.592061 7.974752 31 C 6.467488 9.713001 11.701943 1.163303 9.292480 32 H 3.329333 4.967626 6.101910 10.939955 2.143632 33 H 2.959000 2.733402 4.160834 9.456405 2.160460 34 H 4.064222 3.303346 3.920077 11.116369 2.194224 35 H 2.798591 5.290656 7.175679 9.320284 2.832341 36 H 4.064584 5.509796 6.985935 11.067864 2.767949 37 H 3.259607 6.386872 7.987788 10.143521 3.502252 38 H 3.787306 1.919167 4.053385 9.723029 1.934201 39 H 5.276740 3.551237 4.963417 11.527754 2.709451 40 H 7.584707 6.076563 5.807846 15.066014 4.730802 41 H 7.580111 5.311260 5.864852 13.992366 4.714054 42 H 6.404366 3.228132 2.152663 12.874611 4.015818 43 H 3.358992 7.333577 8.684878 7.746749 5.836996 44 H 7.093866 2.103204 2.150176 11.876356 4.960919 45 H 4.108619 8.268833 9.891039 5.633875 7.126021 46 H 2.449193 5.792209 7.950442 5.653489 4.842543 47 H 5.845617 9.669603 11.438267 3.493412 8.914256 48 H 4.844462 7.677857 9.828105 3.495099 7.240511 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451840 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586221 6.197324 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573359 7.050612 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703760 8.343258 6.612493 4.731477 27 C 5.222218 5.834070 7.068997 5.375094 4.122396 28 C 7.364123 7.833506 9.448034 7.687376 5.979006 29 C 6.584769 7.100665 8.339052 6.647885 5.508025 30 C 7.546806 8.012316 9.451810 7.708001 6.309100 31 C 8.921244 9.334588 10.751232 9.014035 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940816 6.407422 5.623991 43 H 4.948574 5.465052 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359828 6.873491 8.608861 6.922735 4.862775 46 H 4.569119 5.243265 6.226868 4.610513 3.714436 47 H 8.303690 8.731646 10.430330 8.664113 6.875784 48 H 7.047565 7.537495 8.590400 6.974381 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777040 4.309822 6.823134 4.539404 4.998124 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806377 1.470258 9.272540 9.174834 25 C 4.909013 4.344961 7.247166 5.582476 5.079245 26 C 9.131670 9.162794 2.511226 10.497561 10.528366 27 C 8.125585 7.591364 2.482171 9.426579 8.962059 28 C 10.328406 10.158289 3.780536 11.686688 11.536699 29 C 9.446782 8.760194 3.762194 10.730764 10.120542 30 C 10.475697 9.983816 4.273635 11.798669 11.357603 31 C 11.821386 11.201805 5.702373 13.129903 12.565846 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626013 5.471877 5.749542 34 H 2.893114 4.123379 4.791467 4.169900 5.118117 35 H 4.555169 3.846199 4.095798 5.573918 4.995644 36 H 3.355001 3.006758 5.346974 4.136718 3.847508 37 H 4.532973 4.634491 4.297239 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709089 4.802749 7.097814 4.399692 5.370541 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795696 4.895661 7.950365 6.365758 5.536675 45 H 9.252842 9.552680 2.745432 10.621686 10.892855 46 H 7.366183 6.634794 2.669534 8.621643 7.993190 47 H 11.257981 11.186915 4.656071 12.625298 12.564310 48 H 9.788229 8.844373 4.629661 11.017209 10.171131 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076294 8.854079 0.000000 24 C 7.812898 2.538933 9.809071 0.000000 25 C 2.090476 7.665112 5.632908 7.936440 0.000000 26 C 8.854101 3.027680 11.109454 1.403571 9.051328 27 C 7.977928 3.776792 9.771476 1.403093 7.746602 28 C 9.890354 4.411200 12.214855 2.425722 9.873855 29 C 9.111330 4.959020 11.006285 2.426447 8.688036 30 C 10.011948 5.219549 12.173844 2.803580 9.712896 31 C 11.236819 6.624658 13.444650 4.232337 10.787665 32 H 4.950063 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651832 3.870960 34 H 2.647395 4.612491 5.109530 6.054384 4.137541 35 H 6.407854 4.868182 5.731304 4.899210 6.525042 36 H 6.153342 5.780613 4.319323 6.397741 6.581119 37 H 7.009288 4.632294 5.934587 5.357815 7.592442 38 H 3.677857 5.671852 5.127317 5.626449 3.140401 39 H 4.690077 7.285653 3.373301 7.430876 4.281886 40 H 5.052408 8.513979 2.162603 9.986604 6.332230 41 H 5.781125 9.439606 2.145292 9.847987 5.544022 42 H 1.081150 6.945814 5.172677 8.202885 3.150063 43 H 7.615148 1.080629 9.825360 2.948840 8.472396 44 H 3.136140 8.483320 6.223775 8.498369 1.081456 45 H 9.005908 2.731111 11.351981 2.165336 9.430386 46 H 7.377208 4.041458 8.868306 2.147003 7.039562 47 H 10.741248 5.070965 13.204113 3.408790 10.785233 48 H 9.438733 5.900827 11.160661 3.409767 8.789064 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141686 8.077184 7.520987 8.393963 33 H 5.726885 4.968790 6.830269 6.206209 7.042089 34 H 7.077981 6.518612 8.298411 7.825378 8.634194 35 H 6.239165 4.685534 7.179516 5.872958 7.027566 36 H 7.693932 6.363899 8.753245 7.604922 8.719588 37 H 6.520991 5.546233 7.618179 6.798589 7.744316 38 H 6.947228 5.287123 7.803128 6.362846 7.553248 39 H 8.816959 7.036627 9.704623 8.113041 9.396325 40 H 11.152708 10.249110 12.390740 11.580722 12.592615 41 H 11.227071 9.504576 12.162629 10.585357 11.875645 42 H 9.175454 8.528847 10.291997 9.718089 10.544332 43 H 2.920387 4.323119 4.256625 5.323692 5.300932 44 H 9.611884 8.158379 10.322154 8.977902 10.035290 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359719 3.254421 0.000000 34 H 9.995487 2.607710 1.779207 0.000000 35 H 8.269372 3.059453 4.260702 4.746757 0.000000 36 H 9.998982 2.497797 4.715414 4.528805 1.776171 37 H 9.053537 2.474963 4.853548 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460426 3.488484 39 H 10.545591 4.314895 4.529922 4.582021 3.542640 40 H 13.950590 4.493968 6.149611 4.651046 6.443971 41 H 13.021042 5.801971 6.602777 6.117935 5.556879 42 H 11.815328 4.914418 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667960 5.394804 5.924297 44 H 11.012741 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841918 5.913950 7.086159 6.709249 46 H 4.597525 5.574529 4.499345 6.023930 3.819619 47 H 2.675550 8.954862 7.709740 9.131206 8.201760 48 H 2.676029 8.049922 6.707791 8.356768 6.084878 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939759 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358830 4.694184 43 H 6.815408 5.592006 6.667458 8.346795 9.353484 44 H 7.264907 8.338174 3.664635 4.667074 7.150659 45 H 8.008673 6.741359 7.463992 9.318900 11.187803 46 H 5.527936 4.924907 4.392481 6.023773 9.496654 47 H 9.741299 8.536258 8.827617 10.760004 13.291281 48 H 7.847325 7.205642 6.459325 8.091264 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812579 4.167134 9.292794 0.000000 45 H 11.663407 9.204496 2.256688 10.073564 0.000000 46 H 8.488650 7.991848 4.794805 7.426670 4.297771 47 H 13.212222 11.095300 4.704869 11.240293 2.452713 48 H 10.531477 10.134497 6.345764 8.960526 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796653876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 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 0.000000596 -0.000003069 -0.000002087 2 9 0.000000398 -0.000002210 -0.000000491 3 9 -0.000000270 0.000001475 0.000000250 4 8 -0.000000265 0.000001462 0.000000626 5 7 0.000000116 -0.000000926 0.000002942 6 7 0.000000052 -0.000000284 -0.000001433 7 7 -0.000000162 0.000000423 0.000003788 8 7 0.000000034 -0.000000976 0.000005315 9 7 -0.000000349 0.000002222 -0.000000586 10 6 -0.000000019 0.000000115 0.000000163 11 6 0.000000123 -0.000000386 -0.000001573 12 6 0.000000193 -0.000001279 0.000001359 13 6 -0.000000082 0.000000451 0.000000216 14 6 -0.000000127 0.000001062 -0.000002734 15 6 0.000000235 -0.000001034 -0.000001677 16 6 0.000000146 -0.000000698 -0.000000114 17 6 -0.000000382 0.000001991 0.000000517 18 6 0.000000269 -0.000001221 -0.000001604 19 6 0.000000052 -0.000000398 -0.000000135 20 6 -0.000000423 0.000002357 0.000000570 21 6 0.000000200 -0.000001759 0.000003963 22 6 0.000000527 -0.000002774 -0.000001973 23 6 -0.000000198 0.000001151 0.000000240 24 6 0.000000120 -0.000000501 -0.000001401 25 6 -0.000000168 0.000000285 0.000005166 26 6 0.000000309 -0.000001377 -0.000001667 27 6 -0.000000155 0.000001108 -0.000000937 28 6 0.000000161 -0.000000668 -0.000001536 29 6 -0.000000231 0.000001805 -0.000000665 30 6 -0.000000085 0.000000922 -0.000000994 31 6 -0.000000422 0.000001583 -0.000000686 32 1 0.000000275 -0.000001301 -0.000001972 33 1 0.000000221 -0.000001436 0.000001414 34 1 0.000000392 -0.000002403 0.000000999 35 1 -0.000000294 0.000002001 -0.000002390 36 1 -0.000000208 0.000001546 -0.000002725 37 1 -0.000000025 0.000000689 -0.000003978 38 1 -0.000000320 0.000001522 0.000001804 39 1 -0.000000533 0.000002913 0.000000791 40 1 0.000000250 -0.000001333 -0.000000374 41 1 -0.000000645 0.000003551 0.000000843 42 1 0.000000410 -0.000002878 0.000003605 43 1 0.000000719 -0.000003762 -0.000002165 44 1 -0.000000366 0.000001236 0.000006075 45 1 0.000000508 -0.000002623 -0.000002048 46 1 -0.000000304 0.000001780 -0.000000716 47 1 0.000000269 -0.000001389 -0.000001666 48 1 -0.000000540 0.000003035 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000015 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 Trust test= 0.00D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.48035742D-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= 5.38259592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13490 0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 0.00000 -0.00000 -0.00000 1.10345 D12 -3.12113 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 D14 -2.07224 -0.00000 0.00000 -0.00000 -0.00000 -2.07225 D15 -0.01364 -0.00000 0.00000 -0.00000 -0.00000 -0.01364 D16 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11442 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00001 -0.00001 -0.92029 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00001 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D34 -0.82067 -0.00000 0.00000 -0.00001 -0.00001 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00001 -0.00001 1.22748 D36 1.17589 -0.00000 0.00000 -0.00001 -0.00001 1.17588 D37 -2.93748 -0.00000 0.00000 -0.00001 -0.00001 -2.93749 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00001 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 -0.00001 -0.00001 1.93367 D64 -1.23942 -0.00000 0.00000 -0.00001 -0.00001 -1.23943 D65 -2.16756 -0.00000 0.00000 -0.00001 -0.00001 -2.16757 D66 0.94253 -0.00000 0.00000 -0.00001 -0.00001 0.94251 D67 -0.10430 -0.00000 0.00000 -0.00001 -0.00001 -0.10431 D68 3.00579 -0.00000 0.00000 -0.00001 -0.00001 3.00577 D69 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13772 -0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06632 0.00000 0.00000 0.00003 0.00003 -3.06629 D90 0.07582 0.00000 0.00000 0.00003 0.00003 0.07585 D91 0.07831 0.00000 0.00000 0.00003 0.00003 0.07834 D92 -3.06274 -0.00000 0.00000 0.00003 0.00003 -3.06271 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13771 -0.00000 0.00000 0.00000 0.00000 -3.13771 D102 0.00960 -0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D104 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D105 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D106 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00264 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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 0.000018 0.000004 NO Predicted change in Energy=-2.105650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716860 2.570081 2 9 0 -3.569146 -1.124062 1.740366 3 9 0 -7.011468 -1.113613 -1.428665 4 8 0 -0.871650 0.275455 -1.264307 5 7 0 -2.122081 2.042587 0.714943 6 7 0 1.547890 -1.021097 0.236550 7 7 0 -1.813711 2.737694 -0.402135 8 7 0 -3.474267 3.765172 0.724616 9 7 0 8.648141 0.957560 -1.666395 10 6 0 -1.559278 -0.214780 -0.140714 11 6 0 -0.888222 -1.566551 0.262680 12 6 0 -1.431738 0.804094 1.016691 13 6 0 -3.037258 -0.461097 -0.474550 14 6 0 -0.806518 -2.523749 -0.929620 15 6 0 0.476517 -1.386708 0.873050 16 6 0 -3.968857 -0.899547 0.467964 17 6 0 -3.518349 -0.256791 -1.770158 18 6 0 2.650209 -0.972057 1.061018 19 6 0 -5.304774 -1.125924 0.179639 20 6 0 -4.850671 -0.470452 -2.111023 21 6 0 -3.113248 2.666937 1.370261 22 6 0 2.403008 -1.318221 2.367225 23 6 0 -5.723118 -0.901922 -1.123840 24 6 0 3.945443 -0.566070 0.496037 25 6 0 -2.654874 3.758625 -0.352585 26 6 0 5.122844 -0.581198 1.259915 27 6 0 4.015322 -0.150175 -0.842177 28 6 0 6.332347 -0.190414 0.709809 29 6 0 5.219937 0.242339 -1.403906 30 6 0 6.388335 0.225251 -0.629197 31 6 0 7.633884 0.628801 -1.201125 32 1 0 -1.530536 -2.010854 1.029094 33 1 0 -0.372768 1.027417 1.169527 34 1 0 -1.852062 0.410571 1.942033 35 1 0 -0.151247 -2.114444 -1.699841 36 1 0 -1.797557 -2.688138 -1.360251 37 1 0 -0.407121 -3.488980 -0.607526 38 1 0 -1.065085 1.231424 -1.326210 39 1 0 -2.813436 0.072286 -2.525206 40 1 0 -5.990429 -1.464597 0.947100 41 1 0 -5.210727 -0.308462 -3.120722 42 1 0 -3.527673 2.296559 2.297600 43 1 0 3.086168 -1.357568 3.203588 44 1 0 -2.668046 4.520431 -1.120065 45 1 0 5.101835 -0.905821 2.294928 46 1 0 3.106844 -0.138703 -1.433660 47 1 0 7.236272 -0.206944 1.309253 48 1 0 5.262442 0.563412 -2.439315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615391 4.273546 6.297133 0.000000 5 N 5.081755 3.629484 6.201835 2.933217 0.000000 6 N 2.562413 5.334428 8.720327 3.128545 4.804550 7 N 5.937179 4.752370 6.550038 2.773705 1.351343 8 N 7.162644 4.994533 6.399293 4.786184 2.189932 9 N 9.353059 12.853065 15.797772 9.552662 11.083579 10 C 3.864939 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678115 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914326 4.089018 6.382706 2.819894 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305551 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260104 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258195 9.978304 4.400785 5.655316 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663331 21 C 5.965106 3.836208 6.109227 4.205342 1.342262 22 C 1.712383 6.008101 10.152979 5.143074 5.873796 23 C 7.497425 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637327 11.138140 5.197245 6.608166 25 C 7.079306 5.390452 6.623938 4.017910 2.090041 26 C 4.703976 8.722169 12.439994 6.560450 7.724647 27 C 4.975927 8.071068 11.084325 4.923601 6.700786 28 C 6.078851 9.998666 13.545580 7.484099 8.744350 29 C 6.293704 9.434060 12.306359 6.093276 7.850836 30 C 6.767360 10.324093 13.490234 7.287884 8.805486 31 C 8.192129 11.714640 14.750394 8.513105 10.042358 32 H 2.768077 2.334147 6.073404 3.304698 4.108406 33 H 3.279234 3.895068 7.443584 2.595742 2.072995 34 H 3.419285 2.311741 6.348559 3.355605 2.059644 35 H 4.382087 4.949537 6.938143 2.533828 5.195793 36 H 4.783441 3.898550 5.446896 3.106347 5.176051 37 H 3.817944 4.593892 7.066402 3.849432 5.940391 38 H 5.212318 4.606791 6.392899 0.977305 2.437526 39 H 6.470053 4.494158 4.498025 2.324151 3.854689 40 H 6.937728 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457059 42 H 5.872043 3.465959 6.136053 4.881240 2.131899 43 H 2.446990 6.818267 11.112134 6.188148 6.699273 44 H 8.012772 6.391741 7.120603 4.611688 3.131301 45 H 4.435237 8.691438 12.674400 7.053091 7.960805 46 H 4.906617 7.457494 10.165171 4.003576 6.059387 47 H 6.777928 10.852835 14.536723 8.520229 9.643254 48 H 7.117244 9.915355 12.429107 6.252251 8.165077 6 7 8 9 10 6 N 0.000000 7 N 5.082990 0.000000 8 N 6.954757 2.254490 0.000000 9 N 7.612480 10.687262 12.670927 0.000000 10 C 3.232176 2.974925 4.500667 10.387178 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580241 2.428534 3.609047 10.431992 1.547241 13 C 4.673633 3.425576 4.414785 11.831383 1.535104 14 C 3.026739 5.382886 7.028792 10.102124 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522936 4.316393 4.697882 12.930312 2.577881 17 C 5.502529 3.707320 4.733078 12.227383 2.548493 18 C 1.377410 5.985787 7.750079 6.865667 4.442680 19 C 6.853702 5.239611 5.250769 14.227881 3.868017 20 C 6.837828 4.736626 5.279758 13.581415 3.844575 21 C 6.050876 2.198907 1.324127 12.266765 3.605851 22 C 2.315013 6.473060 7.942381 7.775021 4.817369 23 C 7.398136 5.389909 5.500535 14.501211 4.333159 24 C 2.454108 6.699957 8.594417 5.395640 5.552550 25 C 6.391873 1.323749 1.353444 11.718797 4.127126 26 C 3.744474 7.867226 9.648202 4.833092 6.837161 27 C 2.830261 6.520050 8.595274 4.834193 5.618931 28 C 4.879040 8.727456 10.574335 3.510996 7.937362 29 C 4.215601 7.530109 9.619259 3.511840 6.911032 30 C 5.072752 8.581228 10.565736 2.592061 7.974759 31 C 6.467488 9.713026 11.701980 1.163303 9.292488 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959017 2.733401 4.160835 9.456433 2.160460 34 H 4.064237 3.303346 3.920077 11.116394 2.194224 35 H 2.798586 5.290658 7.175677 9.320276 2.832340 36 H 4.064581 5.509800 6.985932 11.067856 2.767950 37 H 3.259598 6.386873 7.987786 10.143504 3.502252 38 H 3.787309 1.919167 4.053384 9.723039 1.934201 39 H 5.276737 3.551237 4.963412 11.527749 2.709451 40 H 7.584710 6.076566 5.807844 15.066019 4.730801 41 H 7.580107 5.311261 5.864845 13.992358 4.714054 42 H 6.404382 3.228132 2.152663 12.874650 4.015816 43 H 3.358992 7.333568 8.684877 7.746747 5.836993 44 H 7.093875 2.103204 2.150176 11.876389 4.960919 45 H 4.108617 8.268865 9.891087 5.633875 7.126031 46 H 2.449196 5.792198 7.950435 5.653488 4.842539 47 H 5.845616 9.669639 11.438319 3.493412 8.914267 48 H 4.844463 7.677861 9.828114 3.495098 7.240512 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072104 0.000000 15 C 1.505791 2.908897 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819904 4.490298 17 C 3.572880 3.639498 1.397064 3.633130 4.921607 18 C 3.675766 4.451850 5.913233 4.280110 2.220857 19 C 4.439255 4.407497 2.451854 4.839285 5.828564 20 C 4.747305 4.805847 2.442662 4.686888 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437432 22 C 3.914456 4.586223 6.197325 4.756421 2.438979 23 C 5.073499 5.090020 2.798169 5.180830 6.531314 24 C 4.941632 5.573375 7.050615 5.333492 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172383 6.703786 8.343264 6.612481 4.731476 27 C 5.222219 5.834079 7.068996 5.375094 4.122397 28 C 7.364121 7.833533 9.448040 7.687364 5.979006 29 C 6.584770 7.100679 8.339052 6.647883 5.508026 30 C 7.546805 8.012337 9.451814 7.707993 6.309100 31 C 8.921243 9.334610 10.751235 9.014026 7.719610 32 H 1.094241 2.816709 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576273 34 H 2.767350 1.089858 2.829199 4.236719 3.129731 35 H 2.166750 4.187728 3.544566 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784899 3.750719 39 H 3.763582 3.871649 2.130677 3.648701 4.949808 40 H 5.148917 5.092491 3.427728 5.613984 6.467839 41 H 5.631541 5.712856 3.427753 5.394950 7.032608 42 H 5.102080 2.874217 3.940811 6.407418 5.623996 43 H 4.948574 5.465051 7.199216 5.796239 3.498934 44 H 6.490848 4.461541 5.036728 7.288486 6.982483 45 H 6.359825 6.873520 8.608869 6.922718 4.862772 46 H 4.569121 5.243264 6.226862 4.610520 3.714437 47 H 8.303688 8.731677 10.430338 8.664098 6.875783 48 H 7.047566 7.537503 8.590398 6.974383 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824828 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309817 6.823148 4.539401 4.998118 22 C 6.662067 7.301167 1.373723 8.014513 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921373 7.806375 1.470258 9.272543 9.174831 25 C 4.909014 4.344959 7.247174 5.582477 5.079244 26 C 9.131679 9.162795 2.511226 10.497569 10.528367 27 C 8.125586 7.591358 2.482171 9.426579 8.962052 28 C 10.328415 10.158290 3.780536 11.686695 11.536698 29 C 9.446785 8.760190 3.762194 10.730764 10.120535 30 C 10.475703 9.983814 4.273635 11.798673 11.357600 31 C 11.821392 11.201803 5.702373 13.129907 12.565843 32 H 2.737751 3.855379 4.307987 3.968570 4.822496 33 H 4.139715 4.492841 3.626026 5.471877 5.749542 34 H 2.893114 4.123378 4.791482 4.169900 5.118117 35 H 4.555162 3.846192 4.095796 5.573909 4.995635 36 H 3.354992 3.006758 5.346971 4.136707 3.847505 37 H 4.532970 4.634491 4.297232 5.494604 5.578276 38 H 4.023927 2.903512 4.935342 5.079334 4.224095 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709084 4.802743 7.097832 4.399686 5.370533 43 H 7.580686 8.340834 2.220200 8.922210 9.592991 44 H 5.795698 4.895660 7.950371 6.365759 5.536674 45 H 9.252853 9.552682 2.745431 10.621695 10.892857 46 H 7.366180 6.634784 2.669534 8.621639 7.993180 47 H 11.257992 11.186918 4.656070 12.625307 12.564311 48 H 9.788228 8.844366 4.629661 11.017207 10.171122 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076289 8.854081 0.000000 24 C 7.812921 2.538933 9.809071 0.000000 25 C 2.090476 7.665109 5.632908 7.936456 0.000000 26 C 8.854139 3.027681 11.109458 1.403571 9.051360 27 C 7.977939 3.776791 9.771472 1.403093 7.746608 28 C 9.890395 4.411200 12.214857 2.425722 9.873891 29 C 9.111347 4.959019 11.006281 2.426447 8.688049 30 C 10.011980 5.219548 12.173844 2.803580 9.712923 31 C 11.236854 6.624658 13.444649 4.232337 10.787695 32 H 4.950061 4.212256 4.841756 5.688400 6.038217 33 H 3.199774 3.826412 6.132546 4.651853 3.870960 34 H 2.647395 4.612497 5.109529 6.054403 4.137541 35 H 6.407853 4.868184 5.731294 4.899205 6.525042 36 H 6.153338 5.780614 4.319315 6.397736 6.581119 37 H 7.009286 4.632296 5.934583 5.357804 7.592442 38 H 3.677856 5.671844 5.127318 5.626452 3.140401 39 H 4.690071 7.285649 3.373301 7.430872 4.281883 40 H 5.052406 8.513986 2.162603 9.986609 6.332231 41 H 5.781119 9.439604 2.145292 9.847982 5.544020 42 H 1.081150 6.945823 5.172670 8.202911 3.150063 43 H 7.615149 1.080629 9.825364 2.948839 8.472389 44 H 3.136140 8.483315 6.223776 8.498384 1.081456 45 H 9.005954 2.731112 11.351987 2.165336 9.430426 46 H 7.377204 4.041458 8.868298 2.147004 7.039551 47 H 10.741298 5.070965 13.204117 3.408789 10.785278 48 H 9.438744 5.900825 11.160655 3.409767 8.789069 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809160 6.141687 8.077182 7.520987 8.393963 33 H 5.726916 4.968803 6.830301 6.206227 7.042115 34 H 7.078009 6.518624 8.298440 7.825393 8.634217 35 H 6.239154 4.685535 7.179505 5.872957 7.027559 36 H 7.693921 6.363900 8.753234 7.604921 8.719581 37 H 6.520970 5.546231 7.618158 6.798584 7.744301 38 H 6.947238 5.287120 7.803140 6.362848 7.553256 39 H 8.816957 7.036619 9.704621 8.113033 9.396320 40 H 11.152717 10.249110 12.390749 11.580724 12.592620 41 H 11.227068 9.504567 12.162625 10.585348 11.875638 42 H 9.175496 8.528862 10.292041 9.718109 10.544367 43 H 2.920388 4.323117 4.256625 5.323689 5.300930 44 H 9.611914 8.158382 10.322188 8.977913 10.035316 45 H 1.084930 3.404840 2.130392 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359747 3.254418 0.000000 34 H 9.995511 2.607707 1.779207 0.000000 35 H 8.269364 3.059453 4.260708 4.746758 0.000000 36 H 9.998974 2.497796 4.715416 4.528802 1.776171 37 H 9.053521 2.474964 4.853550 4.877972 1.774253 38 H 8.720715 4.034410 2.598004 3.460425 3.488485 39 H 10.545587 4.314899 4.529921 4.582020 3.542635 40 H 13.950595 4.493970 6.149612 4.651046 6.443961 41 H 13.021035 5.801975 6.602776 6.117935 5.556870 42 H 11.815365 4.914414 3.582834 2.547754 6.843736 43 H 6.635426 5.144819 4.667955 5.394808 5.924300 44 H 11.012771 6.969254 4.765677 5.189723 7.119830 45 H 4.581345 6.841914 5.913985 7.086192 6.709234 46 H 4.597524 5.574532 4.499346 6.023932 3.819628 47 H 2.675549 8.954859 7.709777 9.131240 8.201746 48 H 2.676028 8.049923 6.707804 8.356779 6.084880 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163712 4.706428 2.416180 0.000000 40 H 4.939746 6.139082 6.057679 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420310 7.186798 4.508975 5.358823 4.694178 43 H 6.815410 5.592010 6.667447 8.346790 9.353492 44 H 7.264909 8.338175 3.664635 4.667071 7.150661 45 H 8.008658 6.741331 7.464004 9.318900 11.187815 46 H 5.527943 4.924916 4.392469 6.023761 9.496651 47 H 9.741285 8.536232 8.827632 10.760003 13.291292 48 H 7.847328 7.205642 6.459322 8.091254 11.925089 41 42 43 44 45 41 H 0.000000 42 H 6.243158 0.000000 43 H 10.485037 7.610280 0.000000 44 H 5.812578 4.167134 9.292784 0.000000 45 H 11.663406 9.204546 2.256691 10.073602 0.000000 46 H 8.488638 7.991847 4.794803 7.426657 4.297770 47 H 13.212220 11.095353 4.704870 11.240337 2.452713 48 H 10.531465 10.134510 6.345762 8.960528 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9793814785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1456 405. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000581 -0.000003066 -0.000002119 2 9 0.000000402 -0.000002201 -0.000000497 3 9 -0.000000253 0.000001480 0.000000268 4 8 -0.000000279 0.000001431 0.000000621 5 7 0.000000132 -0.000001015 0.000003067 6 7 0.000000157 -0.000000198 -0.000001454 7 7 -0.000000193 0.000000386 0.000003724 8 7 0.000000081 -0.000001007 0.000005291 9 7 -0.000000381 0.000002220 -0.000000574 10 6 -0.000000023 0.000000074 0.000000168 11 6 0.000000060 -0.000000323 -0.000001579 12 6 0.000000182 -0.000001277 0.000001393 13 6 -0.000000083 0.000000462 0.000000169 14 6 -0.000000105 0.000001052 -0.000002741 15 6 0.000000222 -0.000001130 -0.000001596 16 6 0.000000079 -0.000000715 -0.000000114 17 6 -0.000000343 0.000001980 0.000000567 18 6 0.000000201 -0.000001228 -0.000001646 19 6 0.000000141 -0.000000388 -0.000000071 20 6 -0.000000444 0.000002354 0.000000569 21 6 0.000000205 -0.000001724 0.000003946 22 6 0.000000559 -0.000002801 -0.000001988 23 6 -0.000000243 0.000001157 0.000000195 24 6 0.000000106 -0.000000504 -0.000001399 25 6 -0.000000232 0.000000415 0.000005184 26 6 0.000000277 -0.000001390 -0.000001650 27 6 -0.000000188 0.000001091 -0.000000929 28 6 0.000000172 -0.000000705 -0.000001371 29 6 -0.000000370 0.000001796 -0.000000750 30 6 -0.000000177 0.000000906 -0.000000962 31 6 -0.000000163 0.000001659 -0.000000793 32 1 0.000000273 -0.000001283 -0.000001979 33 1 0.000000223 -0.000001433 0.000001411 34 1 0.000000410 -0.000002399 0.000000982 35 1 -0.000000292 0.000002004 -0.000002391 36 1 -0.000000204 0.000001550 -0.000002722 37 1 -0.000000026 0.000000692 -0.000003969 38 1 -0.000000318 0.000001534 0.000001806 39 1 -0.000000529 0.000002905 0.000000780 40 1 0.000000228 -0.000001328 -0.000000390 41 1 -0.000000648 0.000003552 0.000000830 42 1 0.000000439 -0.000002877 0.000003587 43 1 0.000000709 -0.000003761 -0.000002164 44 1 -0.000000356 0.000001223 0.000006064 45 1 0.000000523 -0.000002616 -0.000002057 46 1 -0.000000286 0.000001773 -0.000000703 47 1 0.000000294 -0.000001375 -0.000001668 48 1 -0.000000522 0.000003048 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000019 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -4.64D-11 DEPred=-2.11D-12 R= 2.20D+01 Trust test= 2.20D+01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.44306374D-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= 5.38259591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 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0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000021 0.000004 NO Predicted change in Energy=-3.000006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716898 2.570068 2 9 0 -3.569140 -1.124054 1.740371 3 9 0 -7.011479 -1.113594 -1.428640 4 8 0 -0.871653 0.275442 -1.264320 5 7 0 -2.122062 2.042584 0.714935 6 7 0 1.547886 -1.021102 0.236546 7 7 0 -1.813698 2.737685 -0.402148 8 7 0 -3.474236 3.765179 0.724616 9 7 0 8.648130 0.957601 -1.666374 10 6 0 -1.559276 -0.214788 -0.140722 11 6 0 -0.888225 -1.566561 0.262670 12 6 0 -1.431725 0.804087 1.016680 13 6 0 -3.037260 -0.461097 -0.474550 14 6 0 -0.806524 -2.523759 -0.929631 15 6 0 0.476514 -1.386724 0.873041 16 6 0 -3.968856 -0.899540 0.467971 17 6 0 -3.518358 -0.256793 -1.770155 18 6 0 2.650205 -0.972070 1.061014 19 6 0 -5.304776 -1.125910 0.179654 20 6 0 -4.850683 -0.470448 -2.111012 21 6 0 -3.113219 2.666943 1.370260 22 6 0 2.403004 -1.318253 2.367217 23 6 0 -5.723126 -0.901909 -1.123824 24 6 0 3.945437 -0.566072 0.496040 25 6 0 -2.654853 3.758623 -0.352593 26 6 0 5.122833 -0.581173 1.259927 27 6 0 4.015320 -0.150190 -0.842179 28 6 0 6.332334 -0.190379 0.709825 29 6 0 5.219934 0.242335 -1.403903 30 6 0 6.388326 0.225271 -0.629186 31 6 0 7.633875 0.628833 -1.201109 32 1 0 -1.530542 -2.010863 1.029084 33 1 0 -0.372752 1.027405 1.169509 34 1 0 -1.852045 0.410568 1.942025 35 1 0 -0.151250 -2.114456 -1.699850 36 1 0 -1.797564 -2.688142 -1.360264 37 1 0 -0.407133 -3.488992 -0.607537 38 1 0 -1.065085 1.231411 -1.326224 39 1 0 -2.813446 0.072277 -2.525209 40 1 0 -5.990429 -1.464577 0.947119 41 1 0 -5.210743 -0.308458 -3.120710 42 1 0 -3.527638 2.296570 2.297604 43 1 0 3.086165 -1.357612 3.203579 44 1 0 -2.668027 4.520427 -1.120075 45 1 0 5.101821 -0.905782 2.294944 46 1 0 3.106846 -0.138737 -1.433669 47 1 0 7.236255 -0.206889 1.309276 48 1 0 5.262443 0.563397 -2.439316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437954 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081767 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720328 3.128545 4.804533 7 N 5.937195 4.752367 6.550035 2.773704 1.351343 8 N 7.162655 4.994533 6.399298 4.786186 2.189932 9 N 9.353060 12.853050 15.797776 9.552657 11.083540 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678125 2.968164 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089025 6.382714 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024676 4.305548 16 C 5.230215 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258184 9.978303 4.400789 5.655302 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836209 6.109233 4.205343 1.342262 22 C 1.712383 6.008090 10.152975 5.143083 5.873796 23 C 7.497420 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637315 11.138141 5.197246 6.608142 25 C 7.079320 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722152 12.439992 6.560448 7.724611 27 C 4.975928 8.071060 11.084331 4.923604 6.700770 28 C 6.078851 9.998648 13.545579 7.484094 8.744310 29 C 6.293704 9.434050 12.306365 6.093276 7.850814 30 C 6.767361 10.324079 13.490236 7.287881 8.805453 31 C 8.192129 11.714625 14.750397 8.513100 10.042321 32 H 2.768075 2.334147 6.073398 3.304697 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949544 6.938157 2.533826 5.195793 36 H 4.783436 3.898563 5.446906 3.106339 5.176052 37 H 3.817933 4.593898 7.066407 3.849430 5.940391 38 H 5.212332 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937720 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872048 3.465962 6.136062 4.881242 2.131899 43 H 2.446990 6.818255 11.112129 6.188159 6.699277 44 H 8.012787 6.391738 7.120602 4.611688 3.131302 45 H 4.435238 8.691419 12.674395 7.053087 7.960765 46 H 4.906617 7.457491 10.165180 4.003583 6.059384 47 H 6.777928 10.852815 14.536720 8.520223 9.643208 48 H 7.117244 9.915348 12.429115 6.252252 8.165060 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687227 12.670876 0.000000 10 C 3.232171 2.974924 4.500668 10.387168 0.000000 11 C 2.496567 4.452530 5.943761 10.051601 1.562155 12 C 3.580224 2.428534 3.609047 10.431961 1.547242 13 C 4.673630 3.425574 4.414789 11.831377 1.535104 14 C 3.026746 5.382883 7.028795 10.102136 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930304 2.577881 17 C 5.502530 3.707319 4.733085 12.227385 2.548493 18 C 1.377410 5.985780 7.750063 6.865668 4.442677 19 C 6.853700 5.239608 5.250773 14.227875 3.868017 20 C 6.837831 4.736624 5.279765 13.581420 3.844575 21 C 6.050858 2.198907 1.324127 12.266717 3.605853 22 C 2.315013 6.473067 7.942378 7.775022 4.817371 23 C 7.398137 5.389907 5.500541 14.501212 4.333159 24 C 2.454108 6.699940 8.594390 5.395640 5.552544 25 C 6.391860 1.323749 1.353444 11.718753 4.127126 26 C 3.744475 7.867196 9.648157 4.833093 6.837152 27 C 2.830260 6.520039 8.595256 4.834193 5.618927 28 C 4.879041 8.727422 10.574284 3.510996 7.937351 29 C 4.215600 7.530091 9.619232 3.511841 6.911026 30 C 5.072751 8.581199 10.565693 2.592061 7.974750 31 C 6.467488 9.712993 11.701932 1.163303 9.292478 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958995 2.733403 4.160834 9.456396 2.160460 34 H 4.064218 3.303346 3.920077 11.116361 2.194224 35 H 2.798592 5.290655 7.175679 9.320287 2.832341 36 H 4.064585 5.509795 6.985936 11.067866 2.767949 37 H 3.259610 6.386871 7.987788 10.143526 3.502252 38 H 3.787305 1.919167 4.053385 9.723025 1.934201 39 H 5.276740 3.551237 4.963419 11.527755 2.709451 40 H 7.584706 6.076562 5.807846 15.066012 4.730802 41 H 7.580112 5.311260 5.864853 13.992368 4.714054 42 H 6.404361 3.228132 2.152663 12.874599 4.015819 43 H 3.358992 7.333579 8.684878 7.746749 5.836996 44 H 7.093863 2.103204 2.150176 11.876346 4.960919 45 H 4.108620 8.268831 9.891035 5.633875 7.126020 46 H 2.449193 5.792202 7.950434 5.653489 4.842540 47 H 5.845617 9.669599 11.438259 3.493412 8.914254 48 H 4.844462 7.677848 9.828094 3.495099 7.240508 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639499 1.397064 3.633133 4.921608 18 C 3.675766 4.451836 5.913231 4.280114 2.220857 19 C 4.439255 4.407497 2.451854 4.839294 5.828561 20 C 4.747305 4.805848 2.442662 4.686893 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437428 22 C 3.914456 4.586221 6.197324 4.756419 2.438978 23 C 5.073499 5.090021 2.798169 5.180838 6.531313 24 C 4.941633 5.573354 7.050612 5.333499 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703756 8.343257 6.612494 4.731477 27 C 5.222218 5.834064 7.068996 5.375096 4.122396 28 C 7.364123 7.833501 9.448033 7.687378 5.979006 29 C 6.584769 7.100659 8.339051 6.647887 5.508025 30 C 7.546806 8.012309 9.451809 7.708003 6.309100 31 C 8.921244 9.334580 10.751230 9.014037 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784896 3.750723 39 H 3.763581 3.871651 2.130677 3.648700 4.949811 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394954 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623990 43 H 4.948574 5.465052 7.199215 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359829 6.873488 8.608860 6.922736 4.862775 46 H 4.569119 5.243258 6.226867 4.610515 3.714436 47 H 8.303690 8.731641 10.430329 8.664115 6.875785 48 H 7.047565 7.537487 8.590399 6.974384 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824830 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777041 4.309823 6.823130 4.539405 4.998125 22 C 6.662061 7.301169 1.373723 8.014506 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806377 1.470258 9.272539 9.174835 25 C 4.909013 4.344962 7.247164 5.582476 5.079246 26 C 9.131669 9.162794 2.511227 10.497560 10.528367 27 C 8.125583 7.591364 2.482171 9.426578 8.962060 28 C 10.328404 10.158289 3.780536 11.686687 11.536699 29 C 9.446781 8.760195 3.762194 10.730763 10.120543 30 C 10.475695 9.983816 4.273635 11.798668 11.357604 31 C 11.821384 11.201805 5.702373 13.129902 12.565847 32 H 2.737748 3.855374 4.307987 3.968566 4.822491 33 H 4.139715 4.492841 3.626009 5.471877 5.749543 34 H 2.893114 4.123379 4.791463 4.169900 5.118118 35 H 4.555171 3.846201 4.095798 5.573920 4.995646 36 H 3.355004 3.006758 5.346974 4.136720 3.847509 37 H 4.532974 4.634491 4.297240 5.494610 5.578278 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709090 4.802751 7.097809 4.399693 5.370543 43 H 7.580680 8.340836 2.220200 8.922203 9.592992 44 H 5.795696 4.895662 7.950363 6.365757 5.536675 45 H 9.252841 9.552680 2.745432 10.621684 10.892855 46 H 7.366181 6.634794 2.669534 8.621643 7.993191 47 H 11.257979 11.186915 4.656071 12.625296 12.564310 48 H 9.788227 8.844373 4.629661 11.017208 10.171132 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076295 8.854078 0.000000 24 C 7.812892 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632908 7.936435 0.000000 26 C 8.854094 3.027680 11.109454 1.403571 9.051324 27 C 7.977919 3.776792 9.771476 1.403093 7.746595 28 C 9.890346 4.411200 12.214854 2.425722 9.873849 29 C 9.111320 4.959020 11.006285 2.426447 8.688027 30 C 10.011938 5.219549 12.173844 2.803580 9.712887 31 C 11.236808 6.624658 13.444650 4.232337 10.787655 32 H 4.950064 4.212255 4.841751 5.688401 6.038217 33 H 3.199773 3.826413 6.132547 4.651826 3.870960 34 H 2.647395 4.612489 5.109530 6.054379 4.137541 35 H 6.407855 4.868181 5.731306 4.899211 6.525043 36 H 6.153344 5.780613 4.319325 6.397742 6.581118 37 H 7.009288 4.632294 5.934588 5.357818 7.592442 38 H 3.677857 5.671855 5.127316 5.626448 3.140401 39 H 4.690078 7.285655 3.373301 7.430878 4.281887 40 H 5.052409 8.513977 2.162603 9.986602 6.332230 41 H 5.781127 9.439607 2.145292 9.847989 5.544023 42 H 1.081150 6.945812 5.172679 8.202878 3.150063 43 H 7.615147 1.080629 9.825359 2.948840 8.472397 44 H 3.136140 8.483322 6.223775 8.498365 1.081456 45 H 9.005903 2.731111 11.351981 2.165337 9.430383 46 H 7.377199 4.041458 8.868306 2.147003 7.039554 47 H 10.741240 5.070965 13.204112 3.408790 10.785227 48 H 9.438723 5.900827 11.160661 3.409767 8.789053 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141686 8.077184 7.520987 8.393964 33 H 5.726880 4.968782 6.830263 6.206200 7.042081 34 H 7.077975 6.518606 8.298405 7.825371 8.634187 35 H 6.239166 4.685536 7.179518 5.872961 7.027568 36 H 7.693933 6.363901 8.753247 7.604924 8.719590 37 H 6.520994 5.546237 7.618183 6.798594 7.744320 38 H 6.947227 5.287120 7.803127 6.362843 7.553245 39 H 8.816960 7.036628 9.704624 8.113042 9.396326 40 H 11.152706 10.249108 12.390738 11.580721 12.592613 41 H 11.227072 9.504578 12.162630 10.585359 11.875646 42 H 9.175447 8.528839 10.291988 9.718079 10.544322 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611880 8.158371 10.322148 8.977893 10.035281 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359711 3.254422 0.000000 34 H 9.995479 2.607710 1.779207 0.000000 35 H 8.269374 3.059453 4.260700 4.746757 0.000000 36 H 9.998984 2.497797 4.715413 4.528806 1.776171 37 H 9.053541 2.474963 4.853547 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488483 39 H 10.545592 4.314894 4.529922 4.582021 3.542641 40 H 13.950588 4.493967 6.149611 4.651046 6.443974 41 H 13.021044 5.801969 6.602777 6.117936 5.556882 42 H 11.815316 4.914419 3.582832 2.547754 6.843740 43 H 6.635428 5.144818 4.667960 5.394803 5.924296 44 H 11.012731 6.969254 4.765678 5.189724 7.119830 45 H 4.581345 6.841918 5.913947 7.086154 6.709249 46 H 4.597525 5.574529 4.499336 6.023923 3.819622 47 H 2.675549 8.954862 7.709734 9.131200 8.201761 48 H 2.676029 8.049922 6.707782 8.356760 6.084881 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163705 4.706427 2.416180 0.000000 40 H 4.939762 6.139089 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420320 7.186802 4.508976 5.358831 4.694185 43 H 6.815407 5.592005 6.667461 8.346796 9.353481 44 H 7.264906 8.338174 3.664635 4.667074 7.150659 45 H 8.008674 6.741361 7.463992 9.318902 11.187801 46 H 5.527937 4.924912 4.392478 6.023774 9.496653 47 H 9.741301 8.536261 8.827616 10.760005 13.291279 48 H 7.847327 7.205648 6.459320 8.091264 11.925089 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485039 7.610271 0.000000 44 H 5.812579 4.167134 9.292796 0.000000 45 H 11.663408 9.204489 2.256688 10.073562 0.000000 46 H 8.488652 7.991839 4.794805 7.426662 4.297771 47 H 13.212223 11.095291 4.704869 11.240287 2.452713 48 H 10.531479 10.134486 6.345764 8.960515 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797888607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3511 3275. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000643 -0.000003074 -0.000002118 2 9 0.000000409 -0.000002223 -0.000000413 3 9 -0.000000294 0.000001475 0.000000237 4 8 -0.000000282 0.000001501 0.000000616 5 7 -0.000000001 -0.000000774 0.000002883 6 7 -0.000000005 -0.000000334 -0.000001474 7 7 -0.000000161 0.000000354 0.000003928 8 7 -0.000000095 -0.000000910 0.000005455 9 7 -0.000000411 0.000002195 -0.000000557 10 6 -0.000000052 0.000000123 0.000000252 11 6 0.000000140 -0.000000398 -0.000001584 12 6 0.000000190 -0.000001241 0.000001354 13 6 -0.000000111 0.000000427 0.000000197 14 6 -0.000000142 0.000001078 -0.000002733 15 6 0.000000148 -0.000000984 -0.000001669 16 6 0.000000183 -0.000000647 -0.000000298 17 6 -0.000000332 0.000001987 0.000000600 18 6 0.000000377 -0.000001207 -0.000001510 19 6 -0.000000003 -0.000000402 -0.000000167 20 6 -0.000000408 0.000002359 0.000000557 21 6 0.000000363 -0.000001951 0.000003950 22 6 0.000000493 -0.000002767 -0.000001948 23 6 -0.000000170 0.000001133 0.000000328 24 6 0.000000136 -0.000000502 -0.000001429 25 6 -0.000000032 0.000000195 0.000005007 26 6 0.000000280 -0.000001381 -0.000001689 27 6 -0.000000163 0.000001102 -0.000000892 28 6 0.000000135 -0.000000698 -0.000001492 29 6 -0.000000298 0.000001815 -0.000000684 30 6 -0.000000158 0.000000894 -0.000000938 31 6 -0.000000209 0.000001658 -0.000000791 32 1 0.000000304 -0.000001320 -0.000001974 33 1 0.000000188 -0.000001443 0.000001414 34 1 0.000000412 -0.000002381 0.000000961 35 1 -0.000000300 0.000001992 -0.000002386 36 1 -0.000000203 0.000001542 -0.000002729 37 1 -0.000000021 0.000000676 -0.000003984 38 1 -0.000000296 0.000001515 0.000001782 39 1 -0.000000548 0.000002912 0.000000791 40 1 0.000000263 -0.000001331 -0.000000373 41 1 -0.000000654 0.000003552 0.000000831 42 1 0.000000395 -0.000002842 0.000003586 43 1 0.000000723 -0.000003765 -0.000002181 44 1 -0.000000390 0.000001282 0.000006058 45 1 0.000000505 -0.000002633 -0.000002047 46 1 -0.000000308 0.000001790 -0.000000727 47 1 0.000000288 -0.000001394 -0.000001669 48 1 -0.000000528 0.000003048 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001650 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 0.000000031 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= -2.27D-12 DEPred=-3.00D-12 R= 7.58D-01 Trust test= 7.58D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.40435079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21469 0.78531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.723381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716886 2.570074 2 9 0 -3.569142 -1.124052 1.740372 3 9 0 -7.011476 -1.113601 -1.428645 4 8 0 -0.871652 0.275442 -1.264318 5 7 0 -2.122066 2.042585 0.714933 6 7 0 1.547886 -1.021101 0.236549 7 7 0 -1.813700 2.737686 -0.402151 8 7 0 -3.474242 3.765179 0.724608 9 7 0 8.648131 0.957596 -1.666379 10 6 0 -1.559277 -0.214787 -0.140720 11 6 0 -0.888225 -1.566559 0.262676 12 6 0 -1.431728 0.804091 1.016681 13 6 0 -3.037259 -0.461098 -0.474549 14 6 0 -0.806523 -2.523759 -0.929623 15 6 0 0.476514 -1.386719 0.873046 16 6 0 -3.968857 -0.899541 0.467971 17 6 0 -3.518355 -0.256797 -1.770156 18 6 0 2.650206 -0.972067 1.061016 19 6 0 -5.304776 -1.125913 0.179652 20 6 0 -4.850679 -0.470453 -2.111015 21 6 0 -3.113225 2.666944 1.370255 22 6 0 2.403006 -1.318243 2.367221 23 6 0 -5.723124 -0.901915 -1.123827 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654857 3.758622 -0.352599 26 6 0 5.122839 -0.581199 1.259918 27 6 0 4.015316 -0.150166 -0.842172 28 6 0 6.332341 -0.190406 0.709815 29 6 0 5.219930 0.242358 -1.403897 30 6 0 6.388327 0.225269 -0.629188 31 6 0 7.633876 0.628829 -1.201112 32 1 0 -1.530541 -2.010859 1.029090 33 1 0 -0.372756 1.027409 1.169511 34 1 0 -1.852050 0.410572 1.942026 35 1 0 -0.151250 -2.114457 -1.699844 36 1 0 -1.797563 -2.688144 -1.360255 37 1 0 -0.407130 -3.488991 -0.607528 38 1 0 -1.065084 1.231411 -1.326223 39 1 0 -2.813443 0.072274 -2.525209 40 1 0 -5.990429 -1.464580 0.947116 41 1 0 -5.210738 -0.308465 -3.120713 42 1 0 -3.527646 2.296572 2.297599 43 1 0 3.086166 -1.357598 3.203583 44 1 0 -2.668030 4.520426 -1.120082 45 1 0 5.101831 -0.905830 2.294928 46 1 0 3.106838 -0.138693 -1.433655 47 1 0 7.236265 -0.206937 1.309260 48 1 0 5.262434 0.563439 -2.439304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334422 8.720327 3.128544 4.804537 7 N 5.937192 4.752368 6.550036 2.773704 1.351343 8 N 7.162654 4.994534 6.399298 4.786185 2.189932 9 N 9.353059 12.853053 15.797774 9.552657 11.083546 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678125 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914321 4.089023 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258187 9.978303 4.400788 5.655306 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836209 6.109232 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143081 5.873798 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637318 11.138140 5.197245 6.608148 25 C 7.079318 5.390451 6.623939 4.017910 2.090042 26 C 4.703976 8.722159 12.439993 6.560452 7.724630 27 C 4.975927 8.071059 11.084327 4.923597 6.700761 28 C 6.078851 9.998655 13.545580 7.484098 8.744328 29 C 6.293704 9.434049 12.306361 6.093270 7.850806 30 C 6.767360 10.324082 13.490235 7.287881 8.805458 31 C 8.192129 11.714628 14.750395 8.513100 10.042327 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279249 3.895068 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348559 3.355605 2.059644 35 H 4.382081 4.949542 6.938153 2.533827 5.195793 36 H 4.783437 3.898559 5.446903 3.106342 5.176052 37 H 3.817935 4.593896 7.066406 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465963 6.136061 4.881242 2.131899 43 H 2.446990 6.818259 11.112131 6.188156 6.699277 44 H 8.012785 6.391739 7.120603 4.611688 3.131302 45 H 4.435237 8.691429 12.674399 7.053094 7.960794 46 H 4.906617 7.457486 10.165174 4.003569 6.059360 47 H 6.777928 10.852824 14.536722 8.520229 9.643233 48 H 7.117244 9.915344 12.429110 6.252243 8.165043 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687231 12.670883 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580228 2.428534 3.609047 10.431966 1.547241 13 C 4.673631 3.425574 4.414788 11.831377 1.535104 14 C 3.026744 5.382883 7.028794 10.102134 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316391 4.697885 12.930305 2.577881 17 C 5.502529 3.707319 4.733084 12.227383 2.548493 18 C 1.377410 5.985782 7.750067 6.865667 4.442678 19 C 6.853700 5.239609 5.250773 14.227876 3.868017 20 C 6.837830 4.736625 5.279765 13.581418 3.844575 21 C 6.050862 2.198907 1.324127 12.266724 3.605853 22 C 2.315013 6.473066 7.942380 7.775022 4.817371 23 C 7.398136 5.389907 5.500540 14.501210 4.333159 24 C 2.454108 6.699943 8.594396 5.395640 5.552545 25 C 6.391862 1.323749 1.353444 11.718759 4.127126 26 C 3.744474 7.867214 9.648180 4.833093 6.837157 27 C 2.830261 6.520026 8.595243 4.834193 5.618923 28 C 4.879041 8.727438 10.574306 3.510996 7.937356 29 C 4.215601 7.530080 9.619222 3.511841 6.911023 30 C 5.072751 8.581203 10.565700 2.592061 7.974751 31 C 6.467488 9.712997 11.701939 1.163303 9.292479 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.959000 2.733402 4.160834 9.456402 2.160460 34 H 4.064222 3.303346 3.920077 11.116367 2.194224 35 H 2.798590 5.290656 7.175678 9.320286 2.832340 36 H 4.064584 5.509796 6.985935 11.067866 2.767949 37 H 3.259607 6.386872 7.987788 10.143523 3.502252 38 H 3.787305 1.919166 4.053385 9.723026 1.934201 39 H 5.276739 3.551237 4.963417 11.527752 2.709451 40 H 7.584707 6.076563 5.807847 15.066013 4.730802 41 H 7.580110 5.311260 5.864852 13.992364 4.714054 42 H 6.404366 3.228132 2.152663 12.874607 4.015818 43 H 3.358992 7.333577 8.684879 7.746747 5.836996 44 H 7.093865 2.103204 2.150176 11.876350 4.960919 45 H 4.108617 8.268859 9.891070 5.633875 7.126029 46 H 2.449195 5.792172 7.950405 5.653489 4.842530 47 H 5.845616 9.669623 11.438291 3.493412 8.914262 48 H 4.844463 7.677827 9.828072 3.495099 7.240502 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451840 5.913232 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573359 7.050612 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703771 8.343262 6.612486 4.731476 27 C 5.222219 5.834057 7.068992 5.375102 4.122397 28 C 7.364122 7.833514 9.448037 7.687370 5.979006 29 C 6.584770 7.100654 8.339047 6.647892 5.508026 30 C 7.546806 8.012314 9.451809 7.708001 6.309100 31 C 8.921244 9.334586 10.751230 9.014036 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940816 6.407422 5.623992 43 H 4.948574 5.465053 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359826 6.873510 8.608867 6.922722 4.862773 46 H 4.569121 5.243240 6.226858 4.610530 3.714437 47 H 8.303689 8.731660 10.430335 8.664104 6.875784 48 H 7.047566 7.537476 8.590393 6.974394 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309822 6.823135 4.539405 4.998124 22 C 6.662064 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806376 1.470258 9.272540 9.174833 25 C 4.909014 4.344961 7.247167 5.582477 5.079246 26 C 9.131674 9.162796 2.511226 10.497564 10.528368 27 C 8.125580 7.591359 2.482171 9.426575 8.962055 28 C 10.328409 10.158291 3.780536 11.686690 11.536700 29 C 9.446778 8.760190 3.762194 10.730761 10.120538 30 C 10.475697 9.983815 4.273635 11.798669 11.357602 31 C 11.821385 11.201803 5.702373 13.129902 12.565845 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626013 5.471877 5.749543 34 H 2.893114 4.123378 4.791469 4.169900 5.118117 35 H 4.555169 3.846198 4.095797 5.573917 4.995643 36 H 3.355001 3.006758 5.346973 4.136717 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709089 4.802750 7.097816 4.399693 5.370542 43 H 7.580682 8.340836 2.220200 8.922205 9.592992 44 H 5.795697 4.895661 7.950365 6.365758 5.536675 45 H 9.252848 9.552684 2.745431 10.621690 10.892858 46 H 7.366175 6.634785 2.669534 8.621637 7.993183 47 H 11.257985 11.186919 4.656070 12.625302 12.564313 48 H 9.788222 8.844366 4.629661 11.017204 10.171125 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812898 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632909 7.936439 0.000000 26 C 8.854116 3.027681 11.109456 1.403571 9.051344 27 C 7.977910 3.776791 9.771472 1.403093 7.746581 28 C 9.890366 4.411200 12.214856 2.425722 9.873868 29 C 9.111312 4.959019 11.006281 2.426447 8.688016 30 C 10.011946 5.219548 12.173843 2.803580 9.712892 31 C 11.236815 6.624658 13.444649 4.232337 10.787660 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826414 6.132547 4.651833 3.870960 34 H 2.647395 4.612492 5.109530 6.054385 4.137541 35 H 6.407854 4.868181 5.731303 4.899210 6.525042 36 H 6.153342 5.780612 4.319322 6.397741 6.581119 37 H 7.009288 4.632293 5.934586 5.357815 7.592442 38 H 3.677857 5.671853 5.127317 5.626448 3.140401 39 H 4.690077 7.285653 3.373301 7.430875 4.281886 40 H 5.052409 8.513980 2.162603 9.986604 6.332230 41 H 5.781126 9.439606 2.145292 9.847986 5.544023 42 H 1.081150 6.945816 5.172678 8.202885 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472396 44 H 3.136140 8.483321 6.223776 8.498368 1.081456 45 H 9.005937 2.731112 11.351985 2.165336 9.430416 46 H 7.377174 4.041457 8.868299 2.147003 7.039523 47 H 10.741269 5.070965 13.204116 3.408790 10.785256 48 H 9.438705 5.900825 11.160655 3.409767 8.789029 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141688 8.077183 7.520988 8.393964 33 H 5.726898 4.968775 6.830279 6.206196 7.042087 34 H 7.077991 6.518601 8.298419 7.825368 8.634193 35 H 6.239158 4.685543 7.179511 5.872966 7.027567 36 H 7.693926 6.363906 8.753240 7.604929 8.719589 37 H 6.520980 5.546246 7.618171 6.798601 7.744317 38 H 6.947236 5.287110 7.803134 6.362834 7.553246 39 H 8.816961 7.036622 9.704625 8.113036 9.396323 40 H 11.152710 10.249106 12.390742 11.580719 12.592614 41 H 11.227072 9.504572 12.162629 10.585353 11.875643 42 H 9.175470 8.528831 10.292009 9.718073 10.544330 43 H 2.920388 4.323117 4.256625 5.323690 5.300931 44 H 9.611900 8.158356 10.322167 8.977880 10.035286 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359717 3.254421 0.000000 34 H 9.995485 2.607709 1.779207 0.000000 35 H 8.269373 3.059453 4.260702 4.746757 0.000000 36 H 9.998983 2.497796 4.715414 4.528805 1.776171 37 H 9.053539 2.474964 4.853548 4.877972 1.774253 38 H 8.720703 4.034410 2.598004 3.460426 3.488484 39 H 10.545589 4.314896 4.529922 4.582021 3.542639 40 H 13.950589 4.493968 6.149612 4.651046 6.443970 41 H 13.021040 5.801971 6.602777 6.117936 5.556878 42 H 11.815325 4.914418 3.582832 2.547754 6.843739 43 H 6.635427 5.144818 4.667960 5.394806 5.924297 44 H 11.012736 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841915 5.913974 7.086178 6.709236 46 H 4.597525 5.574532 4.499316 6.023909 3.819638 47 H 2.675549 8.954860 7.709756 9.131220 8.201751 48 H 2.676028 8.049924 6.707770 8.356752 6.084892 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358830 4.694185 43 H 6.815408 5.592006 6.667458 8.346795 9.353485 44 H 7.264907 8.338174 3.664634 4.667074 7.150660 45 H 8.008661 6.741338 7.464006 9.318904 11.187808 46 H 5.527951 4.924933 4.392455 6.023764 9.496648 47 H 9.741291 8.536244 8.827628 10.760007 13.291285 48 H 7.847337 7.205662 6.459305 8.091256 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610274 0.000000 44 H 5.812579 4.167134 9.292794 0.000000 45 H 11.663409 9.204524 2.256691 10.073594 0.000000 46 H 8.488643 7.991818 4.794803 7.426629 4.297770 47 H 13.212224 11.095321 4.704870 11.240317 2.452713 48 H 10.531471 10.134471 6.345762 8.960488 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797272859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1452 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1075. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000003097 -0.000002054 2 9 0.000000412 -0.000002217 -0.000000440 3 9 -0.000000243 0.000001486 0.000000258 4 8 -0.000000246 0.000001439 0.000000602 5 7 0.000000080 -0.000000987 0.000003026 6 7 0.000000070 -0.000000274 -0.000001408 7 7 -0.000000107 0.000000456 0.000003689 8 7 0.000000102 -0.000001049 0.000005326 9 7 -0.000000380 0.000002213 -0.000000570 10 6 -0.000000000 0.000000105 0.000000187 11 6 0.000000114 -0.000000387 -0.000001581 12 6 0.000000213 -0.000001333 0.000001356 13 6 -0.000000053 0.000000459 0.000000228 14 6 -0.000000126 0.000001070 -0.000002738 15 6 0.000000246 -0.000001003 -0.000001710 16 6 0.000000105 -0.000000695 -0.000000149 17 6 -0.000000408 0.000001990 0.000000481 18 6 0.000000270 -0.000001216 -0.000001628 19 6 0.000000022 -0.000000392 -0.000000166 20 6 -0.000000425 0.000002353 0.000000582 21 6 0.000000146 -0.000001639 0.000003934 22 6 0.000000532 -0.000002767 -0.000001993 23 6 -0.000000206 0.000001145 0.000000265 24 6 0.000000115 -0.000000509 -0.000001405 25 6 -0.000000251 0.000000319 0.000005218 26 6 0.000000264 -0.000001377 -0.000001687 27 6 -0.000000165 0.000001088 -0.000000894 28 6 0.000000149 -0.000000686 -0.000001463 29 6 -0.000000308 0.000001798 -0.000000698 30 6 -0.000000141 0.000000908 -0.000000961 31 6 -0.000000263 0.000001633 -0.000000763 32 1 0.000000273 -0.000001308 -0.000001965 33 1 0.000000229 -0.000001433 0.000001411 34 1 0.000000391 -0.000002393 0.000000990 35 1 -0.000000296 0.000001999 -0.000002386 36 1 -0.000000213 0.000001545 -0.000002728 37 1 -0.000000025 0.000000686 -0.000003977 38 1 -0.000000333 0.000001539 0.000001812 39 1 -0.000000525 0.000002913 0.000000787 40 1 0.000000258 -0.000001327 -0.000000374 41 1 -0.000000644 0.000003551 0.000000841 42 1 0.000000428 -0.000002876 0.000003595 43 1 0.000000721 -0.000003769 -0.000002165 44 1 -0.000000359 0.000001220 0.000006077 45 1 0.000000511 -0.000002607 -0.000002044 46 1 -0.000000290 0.000001763 -0.000000722 47 1 0.000000284 -0.000001366 -0.000001662 48 1 -0.000000523 0.000003027 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 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 0.000000083 RMS 0.000000021 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 5.64D-11 DEPred=-6.72D-12 R=-8.39D+00 Trust test=-8.39D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.79238483D-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: 0.51932 0.48068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 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0.00000 1.92737 A55 2.14417 -0.00000 -0.00000 0.00000 0.00000 2.14417 A56 2.21162 0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 -0.00000 0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 0.00000 2.25407 A60 2.06910 -0.00000 -0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 -0.00000 0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 0.00000 2.12573 A64 2.08544 0.00000 -0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 -0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 -0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 -0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 0.00000 2.10155 A71 2.07173 -0.00000 -0.00000 0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 -0.00000 0.00000 2.11042 A73 2.07346 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0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00000 -0.00000 -0.92028 D31 1.24953 0.00000 0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00000 -0.00000 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00000 -0.00000 -2.99049 D34 -0.82067 0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 0.00000 0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 -0.00000 0.00000 -0.00000 -0.00000 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 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0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 0.00000 -0.00806 D85 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 -0.00000 -0.00000 -0.00000 -3.13772 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D89 -3.06629 -0.00000 -0.00001 -0.00000 -0.00001 -3.06630 D90 0.07585 -0.00000 -0.00001 -0.00000 -0.00001 0.07584 D91 0.07834 -0.00000 -0.00001 -0.00000 -0.00001 0.07832 D92 -3.06271 -0.00000 -0.00001 -0.00000 -0.00001 -3.06272 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 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 0.000013 0.000004 NO Predicted change in Energy=-3.618905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716875 2.570075 2 9 0 -3.569144 -1.124059 1.740368 3 9 0 -7.011472 -1.113604 -1.428655 4 8 0 -0.871651 0.275451 -1.264312 5 7 0 -2.122073 2.042585 0.714941 6 7 0 1.547888 -1.021099 0.236549 7 7 0 -1.813706 2.737691 -0.402138 8 7 0 -3.474256 3.765174 0.724618 9 7 0 8.648137 0.957575 -1.666387 10 6 0 -1.559277 -0.214783 -0.140717 11 6 0 -0.888223 -1.566555 0.262676 12 6 0 -1.431733 0.804091 1.016687 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806520 -2.523752 -0.929625 15 6 0 0.476516 -1.386714 0.873046 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518353 -0.256791 -1.770157 18 6 0 2.650207 -0.972063 1.061016 19 6 0 -5.304775 -1.125918 0.179645 20 6 0 -4.850676 -0.470449 -2.111019 21 6 0 -3.113237 2.666938 1.370262 22 6 0 2.403006 -1.318234 2.367222 23 6 0 -5.723121 -0.901916 -1.123834 24 6 0 3.945441 -0.566071 0.496038 25 6 0 -2.654867 3.758624 -0.352586 26 6 0 5.122839 -0.581183 1.259921 27 6 0 4.015322 -0.150186 -0.842179 28 6 0 6.332341 -0.190396 0.709816 29 6 0 5.219937 0.242332 -1.403906 30 6 0 6.388332 0.225258 -0.629193 31 6 0 7.633881 0.628812 -1.201119 32 1 0 -1.530538 -2.010858 1.029089 33 1 0 -0.372762 1.027412 1.169520 34 1 0 -1.852055 0.410569 1.942030 35 1 0 -0.151248 -2.114447 -1.699845 36 1 0 -1.797560 -2.688139 -1.360257 37 1 0 -0.407125 -3.488985 -0.607532 38 1 0 -1.065085 1.231420 -1.326215 39 1 0 -2.813440 0.072284 -2.525207 40 1 0 -5.990429 -1.464589 0.947107 41 1 0 -5.210733 -0.308459 -3.120717 42 1 0 -3.527659 2.296562 2.297603 43 1 0 3.086167 -1.357587 3.203584 44 1 0 -2.668040 4.520430 -1.120067 45 1 0 5.101828 -0.905797 2.294937 46 1 0 3.106847 -0.138725 -1.433666 47 1 0 7.236264 -0.206914 1.309265 48 1 0 5.262444 0.563397 -2.439318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615395 4.273546 6.297133 0.000000 5 N 5.081760 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334425 8.720328 3.128545 4.804544 7 N 5.937185 4.752368 6.550037 2.773705 1.351343 8 N 7.162648 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853060 15.797774 9.552660 11.083565 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678119 2.968165 6.386764 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089021 6.382709 2.819892 5.028590 15 C 1.750356 4.145914 7.838519 3.024673 4.305550 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400787 5.655310 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965109 3.836208 6.109229 4.205342 1.342262 22 C 1.712383 6.008097 10.152978 5.143078 5.873796 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637323 11.138141 5.197246 6.608157 25 C 7.079312 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722162 12.439993 6.560449 7.724631 27 C 4.975927 8.071066 11.084328 4.923603 6.700783 28 C 6.078851 9.998659 13.545580 7.484096 8.744333 29 C 6.293704 9.434057 12.306362 6.093277 7.850831 30 C 6.767361 10.324088 13.490235 7.287883 8.805474 31 C 8.192129 11.714635 14.750395 8.513103 10.042345 32 H 2.768076 2.334147 6.073402 3.304698 4.108407 33 H 3.279241 3.895068 7.443584 2.595742 2.072995 34 H 3.419287 2.311741 6.348560 3.355605 2.059644 35 H 4.382084 4.949540 6.938148 2.533827 5.195793 36 H 4.783439 3.898555 5.446900 3.106344 5.176051 37 H 3.817940 4.593895 7.066405 3.849431 5.940391 38 H 5.212323 4.606791 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872044 3.465960 6.136056 4.881241 2.131899 43 H 2.446990 6.818262 11.112132 6.188152 6.699275 44 H 8.012778 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691429 12.674398 7.053088 7.960785 46 H 4.906617 7.457495 10.165175 4.003582 6.059392 47 H 6.777928 10.852826 14.536721 8.520226 9.643233 48 H 7.117244 9.915354 12.429111 6.252254 8.165075 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954750 2.254490 0.000000 9 N 7.612480 10.687250 12.670909 0.000000 10 C 3.232175 2.974924 4.500667 10.387175 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580234 2.428534 3.609047 10.431981 1.547241 13 C 4.673632 3.425575 4.414786 11.831381 1.535104 14 C 3.026742 5.382885 7.028793 10.102128 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697883 12.930309 2.577881 17 C 5.502529 3.707319 4.733081 12.227384 2.548493 18 C 1.377410 5.985784 7.750073 6.865668 4.442679 19 C 6.853701 5.239610 5.250770 14.227879 3.868017 20 C 6.837829 4.736625 5.279761 13.581417 3.844575 21 C 6.050869 2.198907 1.324127 12.266747 3.605852 22 C 2.315013 6.473063 7.942380 7.775022 4.817370 23 C 7.398136 5.389908 5.500537 14.501211 4.333159 24 C 2.454108 6.699951 8.594407 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718782 4.127126 26 C 3.744475 7.867212 9.648182 4.833093 6.837157 27 C 2.830260 6.520049 8.595271 4.834193 5.618931 28 C 4.879041 8.727441 10.574313 3.510996 7.937357 29 C 4.215601 7.530105 9.619252 3.511841 6.911031 30 C 5.072751 8.581218 10.565720 2.592061 7.974756 31 C 6.467488 9.713014 11.701962 1.163303 9.292484 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959008 2.733402 4.160835 9.456419 2.160460 34 H 4.064229 3.303346 3.920077 11.116381 2.194224 35 H 2.798588 5.290657 7.175678 9.320280 2.832340 36 H 4.064582 5.509798 6.985933 11.067860 2.767950 37 H 3.259603 6.386873 7.987787 10.143512 3.502252 38 H 3.787308 1.919167 4.053385 9.723034 1.934201 39 H 5.276738 3.551237 4.963415 11.527752 2.709451 40 H 7.584709 6.076564 5.807844 15.066016 4.730802 41 H 7.580109 5.311261 5.864848 13.992362 4.714054 42 H 6.404374 3.228132 2.152663 12.874631 4.015817 43 H 3.358992 7.333573 8.684878 7.746748 5.836994 44 H 7.093870 2.103204 2.150176 11.876374 4.960919 45 H 4.108618 8.268847 9.891061 5.633875 7.126025 46 H 2.449194 5.792207 7.950442 5.653489 4.842542 47 H 5.845616 9.669620 11.438292 3.493412 8.914261 48 H 4.844462 7.677862 9.828112 3.495099 7.240512 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451845 5.913233 4.280112 2.220857 19 C 4.439255 4.407498 2.451854 4.839289 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531314 24 C 4.941633 5.573367 7.050614 5.333494 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703772 8.343261 6.612487 4.731477 27 C 5.222218 5.834076 7.068997 5.375093 4.122396 28 C 7.364122 7.833519 9.448037 7.687370 5.979006 29 C 6.584769 7.100673 8.339052 6.647883 5.508026 30 C 7.546805 8.012326 9.451812 7.707996 6.309100 31 C 8.921244 9.334599 10.751234 9.014030 7.719610 32 H 1.094241 2.816710 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712856 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940813 6.407420 5.623994 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036728 7.288486 6.982484 45 H 6.359827 6.873504 8.608864 6.922727 4.862774 46 H 4.569120 5.243266 6.226866 4.610515 3.714436 47 H 8.303689 8.731660 10.430334 8.664106 6.875784 48 H 7.047565 7.537500 8.590400 6.974381 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824829 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309820 6.823141 4.539402 4.998121 22 C 6.662065 7.301168 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921370 7.806376 1.470258 9.272542 9.174833 25 C 4.909013 4.344960 7.247171 5.582476 5.079245 26 C 9.131675 9.162794 2.511226 10.497565 10.528366 27 C 8.125586 7.591361 2.482171 9.426579 8.962056 28 C 10.328411 10.158289 3.780536 11.686692 11.536698 29 C 9.446784 8.760192 3.762194 10.730765 10.120539 30 C 10.475700 9.983815 4.273635 11.798671 11.357601 31 C 11.821390 11.201804 5.702373 13.129905 12.565844 32 H 2.737750 3.855377 4.307987 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749542 34 H 2.893114 4.123378 4.791474 4.169901 5.118117 35 H 4.555166 3.846196 4.095797 5.573914 4.995639 36 H 3.354997 3.006758 5.346972 4.136713 3.847507 37 H 4.532972 4.634491 4.297235 5.494607 5.578276 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709086 4.802746 7.097823 4.399688 5.370537 43 H 7.580684 8.340835 2.220200 8.922208 9.592992 44 H 5.795697 4.895661 7.950368 6.365758 5.536675 45 H 9.252848 9.552681 2.745432 10.621690 10.892856 46 H 7.366182 6.634789 2.669534 8.621642 7.993185 47 H 11.257986 11.186916 4.656070 12.625303 12.564310 48 H 9.788229 8.844370 4.629661 11.017208 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076291 8.854080 0.000000 24 C 7.812909 2.538933 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936448 0.000000 26 C 8.854119 3.027680 11.109456 1.403571 9.051343 27 C 7.977935 3.776791 9.771474 1.403093 7.746607 28 C 9.890374 4.411200 12.214856 2.425722 9.873873 29 C 9.111340 4.959019 11.006283 2.426447 8.688044 30 C 10.011964 5.219549 12.173844 2.803580 9.712910 31 C 11.236837 6.624658 13.444650 4.232337 10.787681 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199773 3.826412 6.132546 4.651843 3.870960 34 H 2.647395 4.612493 5.109530 6.054394 4.137541 35 H 6.407853 4.868183 5.731299 4.899207 6.525043 36 H 6.153340 5.780613 4.319319 6.397738 6.581119 37 H 7.009287 4.632295 5.934585 5.357809 7.592442 38 H 3.677857 5.671849 5.127317 5.626451 3.140401 39 H 4.690074 7.285651 3.373301 7.430874 4.281885 40 H 5.052406 8.513983 2.162603 9.986607 6.332230 41 H 5.781122 9.439605 2.145292 9.847985 5.544021 42 H 1.081150 6.945818 5.172673 8.202898 3.150063 43 H 7.615148 1.080629 9.825362 2.948840 8.472392 44 H 3.136140 8.483318 6.223775 8.498377 1.081456 45 H 9.005929 2.731111 11.351984 2.165336 9.430404 46 H 7.377208 4.041458 8.868302 2.147003 7.039560 47 H 10.741271 5.070965 13.204115 3.408790 10.785254 48 H 9.438741 5.900826 11.160658 3.409767 8.789069 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077183 7.520987 8.393963 33 H 5.726900 4.968798 6.830285 6.206219 7.042102 34 H 7.077994 6.518619 8.298425 7.825386 8.634206 35 H 6.239160 4.685533 7.179511 5.872956 7.027562 36 H 7.693927 6.363898 8.753240 7.604921 8.719584 37 H 6.520981 5.546231 7.618169 6.798585 7.744308 38 H 6.947232 5.287123 7.803134 6.362848 7.553253 39 H 8.816958 7.036623 9.704622 8.113037 9.396322 40 H 11.152712 10.249110 12.390744 11.580723 12.592618 41 H 11.227069 9.504572 12.162627 10.585352 11.875641 42 H 9.175474 8.528856 10.292018 9.718100 10.544350 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611898 8.158382 10.322170 8.977910 10.035304 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359733 3.254420 0.000000 34 H 9.995499 2.607708 1.779207 0.000000 35 H 8.269367 3.059453 4.260705 4.746758 0.000000 36 H 9.998978 2.497796 4.715415 4.528804 1.776171 37 H 9.053528 2.474964 4.853549 4.877972 1.774253 38 H 8.720711 4.034410 2.598004 3.460426 3.488484 39 H 10.545589 4.314897 4.529922 4.582020 3.542637 40 H 13.950592 4.493969 6.149612 4.651046 6.443967 41 H 13.021038 5.801973 6.602776 6.117935 5.556875 42 H 11.815347 4.914416 3.582833 2.547754 6.843738 43 H 6.635427 5.144818 4.667957 5.394806 5.924299 44 H 11.012757 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913966 7.086174 6.709242 46 H 4.597525 5.574530 4.499348 6.023932 3.819622 47 H 2.675550 8.954860 7.709757 9.131222 8.201753 48 H 2.676028 8.049922 6.707799 8.356774 6.084878 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163709 4.706427 2.416179 0.000000 40 H 4.939753 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592008 6.667453 8.346792 9.353488 44 H 7.264908 8.338174 3.664635 4.667073 7.150660 45 H 8.008666 6.741346 7.463997 9.318900 11.187809 46 H 5.527938 4.924909 4.392477 6.023768 9.496653 47 H 9.741293 8.536246 8.827624 10.760003 13.291287 48 H 7.847325 7.205640 6.459325 8.091259 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485037 7.610276 0.000000 44 H 5.812578 4.167134 9.292789 0.000000 45 H 11.663406 9.204519 2.256689 10.073581 0.000000 46 H 8.488644 7.991850 4.794804 7.426667 4.297770 47 H 13.212221 11.095325 4.704869 11.240314 2.452713 48 H 10.531471 10.134506 6.345763 8.960531 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795131564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2171 1036. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 768. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000563 -0.000003091 -0.000002031 2 9 0.000000449 -0.000002220 -0.000000372 3 9 -0.000000172 0.000001496 0.000000281 4 8 -0.000000228 0.000001391 0.000000588 5 7 0.000000038 -0.000001182 0.000003342 6 7 0.000000207 -0.000000223 -0.000001411 7 7 0.000000032 0.000000537 0.000003303 8 7 0.000000333 -0.000001306 0.000005301 9 7 -0.000000348 0.000002229 -0.000000587 10 6 0.000000040 0.000000059 0.000000150 11 6 0.000000062 -0.000000353 -0.000001624 12 6 0.000000261 -0.000001448 0.000001337 13 6 0.000000020 0.000000502 0.000000263 14 6 -0.000000108 0.000001074 -0.000002737 15 6 0.000000284 -0.000001069 -0.000001660 16 6 -0.000000062 -0.000000729 -0.000000157 17 6 -0.000000464 0.000001991 0.000000396 18 6 0.000000154 -0.000001217 -0.000001704 19 6 0.000000059 -0.000000375 -0.000000182 20 6 -0.000000474 0.000002333 0.000000624 21 6 -0.000000099 -0.000001288 0.000003887 22 6 0.000000569 -0.000002786 -0.000002005 23 6 -0.000000230 0.000001149 0.000000243 24 6 0.000000120 -0.000000502 -0.000001396 25 6 -0.000000491 0.000000496 0.000005407 26 6 0.000000254 -0.000001396 -0.000001680 27 6 -0.000000183 0.000001091 -0.000000889 28 6 0.000000176 -0.000000695 -0.000001457 29 6 -0.000000308 0.000001810 -0.000000703 30 6 -0.000000109 0.000000928 -0.000000986 31 6 -0.000000336 0.000001606 -0.000000720 32 1 0.000000247 -0.000001299 -0.000001949 33 1 0.000000270 -0.000001404 0.000001408 34 1 0.000000371 -0.000002406 0.000001018 35 1 -0.000000296 0.000002005 -0.000002380 36 1 -0.000000221 0.000001550 -0.000002726 37 1 -0.000000027 0.000000691 -0.000003964 38 1 -0.000000345 0.000001588 0.000001835 39 1 -0.000000503 0.000002909 0.000000779 40 1 0.000000262 -0.000001320 -0.000000387 41 1 -0.000000632 0.000003551 0.000000841 42 1 0.000000484 -0.000002900 0.000003548 43 1 0.000000709 -0.000003765 -0.000002161 44 1 -0.000000322 0.000001161 0.000006078 45 1 0.000000523 -0.000002640 -0.000002059 46 1 -0.000000286 0.000001797 -0.000000703 47 1 0.000000288 -0.000001398 -0.000001672 48 1 -0.000000532 0.000003067 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000054 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= -3.82D-11 DEPred=-3.62D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.32408353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39637 0.60363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.294108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716897 2.570070 2 9 0 -3.569140 -1.124048 1.740374 3 9 0 -7.011480 -1.113594 -1.428636 4 8 0 -0.871653 0.275437 -1.264323 5 7 0 -2.122060 2.042584 0.714929 6 7 0 1.547885 -1.021103 0.236548 7 7 0 -1.813697 2.737683 -0.402156 8 7 0 -3.474233 3.765180 0.724607 9 7 0 8.648128 0.957609 -1.666371 10 6 0 -1.559276 -0.214789 -0.140723 11 6 0 -0.888226 -1.566562 0.262673 12 6 0 -1.431723 0.804088 1.016677 13 6 0 -3.037260 -0.461099 -0.474549 14 6 0 -0.806525 -2.523762 -0.929626 15 6 0 0.476514 -1.386725 0.873043 16 6 0 -3.968857 -0.899538 0.467973 17 6 0 -3.518358 -0.256798 -1.770155 18 6 0 2.650204 -0.972071 1.061015 19 6 0 -5.304777 -1.125907 0.179657 20 6 0 -4.850683 -0.470452 -2.111011 21 6 0 -3.113217 2.666945 1.370254 22 6 0 2.403004 -1.318253 2.367219 23 6 0 -5.723127 -0.901910 -1.123821 24 6 0 3.945437 -0.566072 0.496040 25 6 0 -2.654852 3.758621 -0.352602 26 6 0 5.122836 -0.581194 1.259921 27 6 0 4.015316 -0.150168 -0.842171 28 6 0 6.332337 -0.190398 0.709820 29 6 0 5.219929 0.242359 -1.403895 30 6 0 6.388325 0.225276 -0.629184 31 6 0 7.633873 0.628839 -1.201106 32 1 0 -1.530542 -2.010862 1.029087 33 1 0 -0.372750 1.027406 1.169504 34 1 0 -1.852043 0.410571 1.942023 35 1 0 -0.151251 -2.114461 -1.699846 36 1 0 -1.797565 -2.688146 -1.360259 37 1 0 -0.407134 -3.488996 -0.607531 38 1 0 -1.065084 1.231407 -1.326228 39 1 0 -2.813446 0.072270 -2.525210 40 1 0 -5.990429 -1.464571 0.947124 41 1 0 -5.210743 -0.308466 -3.120709 42 1 0 -3.527634 2.296575 2.297599 43 1 0 3.086165 -1.357610 3.203581 44 1 0 -2.668026 4.520424 -1.120086 45 1 0 5.101828 -0.905823 2.294932 46 1 0 3.106839 -0.138699 -1.433656 47 1 0 7.236261 -0.206924 1.309267 48 1 0 5.262434 0.563439 -2.439302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081770 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334420 8.720328 3.128545 4.804532 7 N 5.937198 4.752366 6.550034 2.773704 1.351344 8 N 7.162657 4.994532 6.399298 4.786186 2.189932 9 N 9.353059 12.853048 15.797775 9.552655 11.083533 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678128 2.968164 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089027 6.382715 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024676 4.305548 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258184 9.978303 4.400790 5.655301 19 C 6.536399 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836207 6.109233 4.205344 1.342262 22 C 1.712383 6.008091 10.152975 5.143084 5.873797 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637314 11.138141 5.197246 6.608140 25 C 7.079323 5.390448 6.623937 4.017910 2.090042 26 C 4.703976 8.722154 12.439993 6.560451 7.724620 27 C 4.975927 8.071056 11.084329 4.923597 6.700754 28 C 6.078851 9.998649 13.545580 7.484097 8.744316 29 C 6.293704 9.434046 12.306363 6.093270 7.850798 30 C 6.767360 10.324078 13.490236 7.287880 8.805448 31 C 8.192129 11.714624 14.750396 8.513099 10.042315 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279254 3.895067 7.443584 2.595741 2.072996 34 H 3.419293 2.311739 6.348560 3.355605 2.059644 35 H 4.382080 4.949545 6.938157 2.533826 5.195793 36 H 4.783436 3.898564 5.446907 3.106339 5.176052 37 H 3.817932 4.593899 7.066408 3.849430 5.940391 38 H 5.212334 4.606790 6.392897 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937720 2.570573 2.609591 5.841233 5.226694 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872049 3.465961 6.136063 4.881242 2.131899 43 H 2.446990 6.818256 11.112129 6.188160 6.699277 44 H 8.012790 6.391737 7.120601 4.611688 3.131302 45 H 4.435237 8.691423 12.674397 7.053094 7.960783 46 H 4.906617 7.457484 10.165176 4.003570 6.059357 47 H 6.777928 10.852818 14.536721 8.520228 9.643220 48 H 7.117244 9.915342 12.429113 6.252243 8.165036 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687220 12.670867 0.000000 10 C 3.232170 2.974924 4.500669 10.387166 0.000000 11 C 2.496567 4.452530 5.943762 10.051601 1.562155 12 C 3.580222 2.428534 3.609047 10.431956 1.547241 13 C 4.673630 3.425574 4.414789 11.831376 1.535104 14 C 3.026746 5.382883 7.028795 10.102138 2.553499 15 C 1.298708 4.886915 6.494040 8.872418 2.558436 16 C 5.522932 4.316389 4.697884 12.930302 2.577881 17 C 5.502530 3.707319 4.733086 12.227384 2.548493 18 C 1.377410 5.985780 7.750062 6.865667 4.442677 19 C 6.853699 5.239607 5.250771 14.227874 3.868017 20 C 6.837830 4.736624 5.279766 13.581420 3.844575 21 C 6.050856 2.198907 1.324127 12.266709 3.605853 22 C 2.315013 6.473069 7.942379 7.775022 4.817371 23 C 7.398136 5.389906 5.500540 14.501211 4.333159 24 C 2.454107 6.699938 8.594387 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718746 4.127126 26 C 3.744474 7.867207 9.648168 4.833093 6.837155 27 C 2.830261 6.520022 8.595237 4.834193 5.618921 28 C 4.879041 8.727429 10.574292 3.510996 7.937353 29 C 4.215601 7.530074 9.619212 3.511841 6.911021 30 C 5.072751 8.581194 10.565687 2.592061 7.974748 31 C 6.467488 9.712987 11.701924 1.163303 9.292476 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958993 2.733403 4.160834 9.456390 2.160460 34 H 4.064216 3.303346 3.920077 11.116355 2.194224 35 H 2.798592 5.290655 7.175679 9.320290 2.832341 36 H 4.064586 5.509795 6.985936 11.067869 2.767949 37 H 3.259611 6.386871 7.987788 10.143530 3.502252 38 H 3.787305 1.919166 4.053386 9.723022 1.934200 39 H 5.276740 3.551238 4.963420 11.527754 2.709451 40 H 7.584706 6.076561 5.807845 15.066010 4.730802 41 H 7.580111 5.311260 5.864855 13.992368 4.714054 42 H 6.404360 3.228132 2.152663 12.874591 4.015819 43 H 3.358992 7.333581 8.684879 7.746748 5.836997 44 H 7.093862 2.103204 2.150176 11.876338 4.960919 45 H 4.108618 8.268851 9.891057 5.633875 7.126026 46 H 2.449195 5.792171 7.950402 5.653489 4.842530 47 H 5.845616 9.669613 11.438274 3.493412 8.914258 48 H 4.844463 7.677821 9.828063 3.495099 7.240500 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487702 0.000000 16 C 3.158696 3.104910 1.395869 3.819912 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451836 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839295 5.828561 20 C 4.747305 4.805848 2.442662 4.686893 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437428 22 C 3.914456 4.586222 6.197324 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180838 6.531313 24 C 4.941633 5.573352 7.050611 5.333500 3.584555 25 C 5.644211 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703762 8.343260 6.612489 4.731477 27 C 5.222219 5.834051 7.068992 5.375104 4.122396 28 C 7.364122 7.833505 9.448034 7.687374 5.979006 29 C 6.584770 7.100646 8.339047 6.647895 5.508026 30 C 7.546806 8.012305 9.451808 7.708005 6.309100 31 C 8.921244 9.334576 10.751229 9.014040 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236719 3.129723 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648699 4.949811 40 H 5.148918 5.092490 3.427728 5.613995 6.467836 41 H 5.631540 5.712857 3.427753 5.394954 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623990 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982485 45 H 6.359826 6.873501 8.608864 6.922726 4.862773 46 H 4.569121 5.243236 6.226859 4.610530 3.714437 47 H 8.303689 8.731649 10.430332 8.664109 6.875784 48 H 7.047566 7.537469 8.590393 6.974396 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824830 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777040 4.309824 6.823129 4.539404 4.998126 22 C 6.662062 7.301169 1.373723 8.014506 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806377 1.470258 9.272538 9.174834 25 C 4.909012 4.344962 7.247164 5.582475 5.079246 26 C 9.131670 9.162796 2.511226 10.497561 10.528368 27 C 8.125579 7.591361 2.482171 9.426575 8.962057 28 C 10.328406 10.158291 3.780536 11.686688 11.536701 29 C 9.446777 8.760192 3.762194 10.730760 10.120540 30 C 10.475694 9.983816 4.273635 11.798667 11.357603 31 C 11.821383 11.201804 5.702373 13.129901 12.565847 32 H 2.737748 3.855373 4.307987 3.968566 4.822490 33 H 4.139715 4.492841 3.626008 5.471877 5.749543 34 H 2.893114 4.123379 4.791462 4.169900 5.118118 35 H 4.555172 3.846201 4.095798 5.573922 4.995647 36 H 3.355005 3.006758 5.346974 4.136722 3.847509 37 H 4.532975 4.634491 4.297241 5.494611 5.578278 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709090 4.802752 7.097808 4.399693 5.370544 43 H 7.580680 8.340837 2.220200 8.922203 9.592992 44 H 5.795695 4.895662 7.950363 6.365756 5.536675 45 H 9.252844 9.552683 2.745432 10.621687 10.892858 46 H 7.366175 6.634788 2.669534 8.621638 7.993186 47 H 11.257981 11.186918 4.656070 12.625299 12.564313 48 H 9.788221 8.844368 4.629661 11.017204 10.171128 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076295 8.854078 0.000000 24 C 7.812889 2.538933 9.809070 0.000000 25 C 2.090476 7.665115 5.632907 7.936433 0.000000 26 C 8.854104 3.027680 11.109455 1.403571 9.051335 27 C 7.977902 3.776791 9.771474 1.403093 7.746576 28 C 9.890352 4.411200 12.214855 2.425722 9.873857 29 C 9.111302 4.959019 11.006282 2.426447 8.688008 30 C 10.011933 5.219548 12.173844 2.803580 9.712882 31 C 11.236801 6.624658 13.444649 4.232337 10.787648 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199773 3.826414 6.132547 4.651824 3.870960 34 H 2.647396 4.612489 5.109530 6.054376 4.137541 35 H 6.407855 4.868181 5.731307 4.899212 6.525043 36 H 6.153344 5.780612 4.319326 6.397743 6.581118 37 H 7.009288 4.632293 5.934588 5.357820 7.592442 38 H 3.677857 5.671856 5.127316 5.626448 3.140402 39 H 4.690079 7.285655 3.373301 7.430877 4.281888 40 H 5.052408 8.513977 2.162603 9.986602 6.332228 41 H 5.781128 9.439607 2.145292 9.847988 5.544023 42 H 1.081150 6.945812 5.172679 8.202875 3.150063 43 H 7.615147 1.080629 9.825359 2.948839 8.472398 44 H 3.136139 8.483324 6.223774 8.498364 1.081456 45 H 9.005923 2.731112 11.351983 2.165336 9.430406 46 H 7.377170 4.041458 8.868302 2.147003 7.039522 47 H 10.741253 5.070965 13.204115 3.408790 10.785243 48 H 9.438696 5.900826 11.160658 3.409767 8.789023 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141688 8.077184 7.520988 8.393964 33 H 5.726888 4.968767 6.830267 6.206186 7.042076 34 H 7.077980 6.518594 8.298408 7.825360 8.634182 35 H 6.239161 4.685545 7.179514 5.872969 7.027570 36 H 7.693929 6.363908 8.753244 7.604931 8.719592 37 H 6.520987 5.546250 7.618178 6.798606 7.744324 38 H 6.947233 5.287109 7.803132 6.362832 7.553243 39 H 8.816962 7.036625 9.704626 8.113039 9.396325 40 H 11.152707 10.249105 12.390739 11.580718 12.592612 41 H 11.227073 9.504576 12.162631 10.585357 11.875646 42 H 9.175455 8.528822 10.291993 9.718062 10.544316 43 H 2.920387 4.323117 4.256625 5.323690 5.300931 44 H 9.611892 8.158352 10.322157 8.977873 10.035276 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359705 3.254423 0.000000 34 H 9.995474 2.607710 1.779207 0.000000 35 H 8.269376 3.059453 4.260700 4.746757 0.000000 36 H 9.998987 2.497797 4.715413 4.528806 1.776171 37 H 9.053546 2.474963 4.853547 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460425 3.488483 39 H 10.545591 4.314894 4.529922 4.582021 3.542641 40 H 13.950587 4.493967 6.149611 4.651046 6.443975 41 H 13.021044 5.801969 6.602777 6.117936 5.556882 42 H 11.815309 4.914419 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667961 5.394802 5.924296 44 H 11.012725 6.969254 4.765678 5.189724 7.119830 45 H 4.581345 6.841915 5.913963 7.086167 6.709239 46 H 4.597525 5.574531 4.499310 6.023904 3.819639 47 H 2.675549 8.954861 7.709744 9.131207 8.201755 48 H 2.676028 8.049924 6.707761 8.356744 6.084893 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163704 4.706426 2.416180 0.000000 40 H 4.939763 6.139090 6.057677 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694184 43 H 6.815407 5.592005 6.667462 8.346797 9.353481 44 H 7.264906 8.338174 3.664635 4.667075 7.150657 45 H 8.008665 6.741345 7.464004 9.318905 11.187804 46 H 5.527951 4.924934 4.392456 6.023767 9.496649 47 H 9.741295 8.536252 8.827625 10.760008 13.291281 48 H 7.847338 7.205666 6.459304 8.091259 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610271 0.000000 44 H 5.812579 4.167134 9.292798 0.000000 45 H 11.663410 9.204508 2.256690 10.073585 0.000000 46 H 8.488648 7.991812 4.794803 7.426629 4.297770 47 H 13.212226 11.095303 4.704869 11.240305 2.452713 48 H 10.531476 10.134461 6.345762 8.960483 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798805162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000616 -0.000003067 -0.000002114 2 9 0.000000367 -0.000002194 -0.000000581 3 9 -0.000000339 0.000001467 0.000000230 4 8 -0.000000264 0.000001489 0.000000626 5 7 0.000000135 -0.000000870 0.000002859 6 7 -0.000000026 -0.000000301 -0.000001427 7 7 -0.000000243 0.000000377 0.000003944 8 7 -0.000000055 -0.000000852 0.000005314 9 7 -0.000000394 0.000002206 -0.000000566 10 6 -0.000000066 0.000000125 0.000000203 11 6 0.000000139 -0.000000394 -0.000001558 12 6 0.000000168 -0.000001222 0.000001382 13 6 -0.000000147 0.000000418 0.000000207 14 6 -0.000000131 0.000001067 -0.000002737 15 6 0.000000220 -0.000001016 -0.000001708 16 6 0.000000280 -0.000000688 -0.000000063 17 6 -0.000000346 0.000001988 0.000000572 18 6 0.000000316 -0.000001226 -0.000001559 19 6 0.000000053 -0.000000405 -0.000000099 20 6 -0.000000384 0.000002376 0.000000527 21 6 0.000000331 -0.000001919 0.000003957 22 6 0.000000516 -0.000002774 -0.000001962 23 6 -0.000000193 0.000001152 0.000000241 24 6 0.000000113 -0.000000508 -0.000001389 25 6 -0.000000068 0.000000219 0.000005084 26 6 0.000000317 -0.000001376 -0.000001655 27 6 -0.000000161 0.000001106 -0.000000947 28 6 0.000000146 -0.000000685 -0.000001479 29 6 -0.000000270 0.000001805 -0.000000704 30 6 -0.000000134 0.000000907 -0.000000968 31 6 -0.000000268 0.000001634 -0.000000759 32 1 0.000000283 -0.000001298 -0.000001980 33 1 0.000000196 -0.000001443 0.000001413 34 1 0.000000405 -0.000002394 0.000000979 35 1 -0.000000296 0.000001996 -0.000002393 36 1 -0.000000203 0.000001548 -0.000002724 37 1 -0.000000024 0.000000686 -0.000003982 38 1 -0.000000302 0.000001508 0.000001776 39 1 -0.000000544 0.000002910 0.000000794 40 1 0.000000240 -0.000001338 -0.000000361 41 1 -0.000000654 0.000003550 0.000000839 42 1 0.000000386 -0.000002874 0.000003638 43 1 0.000000721 -0.000003764 -0.000002171 44 1 -0.000000381 0.000001264 0.000006067 45 1 0.000000510 -0.000002620 -0.000002054 46 1 -0.000000309 0.000001778 -0.000000724 47 1 0.000000279 -0.000001384 -0.000001665 48 1 -0.000000535 0.000003035 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000024 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.05D-11 DEPred=-8.29D-12 R=-1.26D+00 Trust test=-1.26D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.92944620D-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: 0.96803 0.03197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.417877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716875 2.570076 2 9 0 -3.569144 -1.124057 1.740369 3 9 0 -7.011473 -1.113605 -1.428654 4 8 0 -0.871651 0.275448 -1.264313 5 7 0 -2.122072 2.042586 0.714939 6 7 0 1.547888 -1.021099 0.236549 7 7 0 -1.813705 2.737690 -0.402142 8 7 0 -3.474254 3.765175 0.724613 9 7 0 8.648136 0.957579 -1.666386 10 6 0 -1.559277 -0.214784 -0.140717 11 6 0 -0.888223 -1.566556 0.262677 12 6 0 -1.431732 0.804092 1.016686 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806520 -2.523754 -0.929623 15 6 0 0.476516 -1.386714 0.873047 16 6 0 -3.968857 -0.899544 0.467968 17 6 0 -3.518353 -0.256794 -1.770156 18 6 0 2.650207 -0.972063 1.061017 19 6 0 -5.304775 -1.125918 0.179646 20 6 0 -4.850676 -0.470451 -2.111018 21 6 0 -3.113236 2.666940 1.370258 22 6 0 2.403006 -1.318234 2.367222 23 6 0 -5.723121 -0.901917 -1.123833 24 6 0 3.945441 -0.566071 0.496038 25 6 0 -2.654865 3.758623 -0.352591 26 6 0 5.122841 -0.581194 1.259918 27 6 0 4.015320 -0.150175 -0.842175 28 6 0 6.332343 -0.190405 0.709814 29 6 0 5.219934 0.242345 -1.403902 30 6 0 6.388331 0.225261 -0.629192 31 6 0 7.633880 0.628816 -1.201118 32 1 0 -1.530539 -2.010857 1.029091 33 1 0 -0.372761 1.027412 1.169518 34 1 0 -1.852055 0.410571 1.942030 35 1 0 -0.151249 -2.114450 -1.699843 36 1 0 -1.797560 -2.688141 -1.360255 37 1 0 -0.407126 -3.488986 -0.607529 38 1 0 -1.065085 1.231417 -1.326217 39 1 0 -2.813440 0.072280 -2.525208 40 1 0 -5.990429 -1.464587 0.947109 41 1 0 -5.210733 -0.308462 -3.120717 42 1 0 -3.527658 2.296565 2.297600 43 1 0 3.086167 -1.357586 3.203585 44 1 0 -2.668037 4.520428 -1.120073 45 1 0 5.101832 -0.905818 2.294931 46 1 0 3.106842 -0.138705 -1.433660 47 1 0 7.236267 -0.206932 1.309260 48 1 0 5.262440 0.563419 -2.439311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081761 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334425 8.720327 3.128544 4.804543 7 N 5.937186 4.752369 6.550037 2.773705 1.351343 8 N 7.162649 4.994533 6.399294 4.786185 2.189932 9 N 9.353060 12.853058 15.797774 9.552659 11.083561 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305550 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400787 5.655310 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965111 3.836208 6.109229 4.205342 1.342262 22 C 1.712383 6.008097 10.152978 5.143078 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637322 11.138141 5.197245 6.608155 25 C 7.079313 5.390451 6.623937 4.017910 2.090042 26 C 4.703976 8.722163 12.439994 6.560450 7.724635 27 C 4.975927 8.071064 11.084327 4.923600 6.700775 28 C 6.078851 9.998659 13.545580 7.484097 8.744336 29 C 6.293704 9.434054 12.306361 6.093274 7.850822 30 C 6.767360 10.324087 13.490235 7.287882 8.805471 31 C 8.192129 11.714634 14.750395 8.513102 10.042341 32 H 2.768076 2.334147 6.073402 3.304698 4.108407 33 H 3.279242 3.895068 7.443584 2.595742 2.072995 34 H 3.419288 2.311740 6.348559 3.355605 2.059644 35 H 4.382084 4.949540 6.938149 2.533827 5.195793 36 H 4.783439 3.898555 5.446900 3.106344 5.176051 37 H 3.817939 4.593895 7.066405 3.849431 5.940391 38 H 5.212324 4.606791 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872046 3.465960 6.136056 4.881241 2.131899 43 H 2.446990 6.818262 11.112132 6.188153 6.699275 44 H 8.012779 6.391740 7.120603 4.611688 3.131301 45 H 4.435237 8.691432 12.674399 7.053091 7.960794 46 H 4.906617 7.457491 10.165173 4.003575 6.059378 47 H 6.777928 10.852828 14.536722 8.520228 9.643239 48 H 7.117244 9.915350 12.429109 6.252249 8.165062 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687245 12.670904 0.000000 10 C 3.232174 2.974924 4.500667 10.387174 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431978 1.547241 13 C 4.673632 3.425575 4.414786 11.831380 1.535104 14 C 3.026742 5.382884 7.028793 10.102130 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697883 12.930308 2.577881 17 C 5.502529 3.707319 4.733081 12.227384 2.548493 18 C 1.377410 5.985784 7.750072 6.865667 4.442679 19 C 6.853701 5.239610 5.250770 14.227878 3.868017 20 C 6.837829 4.736625 5.279761 13.581417 3.844575 21 C 6.050868 2.198907 1.324127 12.266743 3.605852 22 C 2.315013 6.473063 7.942380 7.775022 4.817370 23 C 7.398136 5.389908 5.500537 14.501211 4.333159 24 C 2.454108 6.699949 8.594405 5.395640 5.552547 25 C 6.391867 1.323749 1.353444 11.718777 4.127126 26 C 3.744474 7.867217 9.648187 4.833093 6.837158 27 C 2.830261 6.520040 8.595260 4.834193 5.618928 28 C 4.879041 8.727444 10.574317 3.510996 7.937358 29 C 4.215601 7.530096 9.619242 3.511841 6.911028 30 C 5.072752 8.581214 10.565716 2.592061 7.974755 31 C 6.467488 9.713010 11.701958 1.163303 9.292483 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959007 2.733402 4.160835 9.456416 2.160460 34 H 4.064229 3.303346 3.920077 11.116379 2.194224 35 H 2.798589 5.290657 7.175677 9.320282 2.832340 36 H 4.064583 5.509798 6.985933 11.067861 2.767950 37 H 3.259603 6.386872 7.987787 10.143514 3.502252 38 H 3.787307 1.919167 4.053385 9.723032 1.934201 39 H 5.276738 3.551237 4.963414 11.527751 2.709451 40 H 7.584708 6.076564 5.807844 15.066016 4.730801 41 H 7.580109 5.311261 5.864848 13.992362 4.714054 42 H 6.404373 3.228132 2.152663 12.874627 4.015817 43 H 3.358992 7.333573 8.684878 7.746748 5.836994 44 H 7.093869 2.103204 2.150176 11.876368 4.960919 45 H 4.108618 8.268857 9.891073 5.633875 7.126028 46 H 2.449195 5.792190 7.950425 5.653489 4.842537 47 H 5.845616 9.669626 11.438300 3.493412 8.914263 48 H 4.844463 7.677847 9.828096 3.495099 7.240508 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451845 5.913232 4.280112 2.220857 19 C 4.439255 4.407497 2.451854 4.839289 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941633 5.573366 7.050613 5.333495 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703775 8.343262 6.612485 4.731477 27 C 5.222219 5.834069 7.068994 5.375097 4.122396 28 C 7.364122 7.833521 9.448038 7.687368 5.979006 29 C 6.584770 7.100667 8.339050 6.647887 5.508026 30 C 7.546806 8.012325 9.451811 7.707997 6.309100 31 C 8.921244 9.334597 10.751233 9.014031 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712856 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940813 6.407420 5.623994 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982483 45 H 6.359826 6.873511 8.608867 6.922722 4.862773 46 H 4.569121 5.243255 6.226862 4.610523 3.714437 47 H 8.303689 8.731665 10.430335 8.664103 6.875784 48 H 7.047566 7.537491 8.590396 6.974387 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309819 6.823141 4.539402 4.998121 22 C 6.662065 7.301168 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921370 7.806376 1.470258 9.272541 9.174833 25 C 4.909013 4.344960 7.247170 5.582476 5.079245 26 C 9.131676 9.162795 2.511226 10.497566 10.528367 27 C 8.125583 7.591359 2.482171 9.426578 8.962054 28 C 10.328411 10.158290 3.780536 11.686692 11.536699 29 C 9.446782 8.760190 3.762194 10.730763 10.120537 30 C 10.475700 9.983815 4.273635 11.798671 11.357601 31 C 11.821389 11.201803 5.702373 13.129904 12.565844 32 H 2.737750 3.855377 4.307987 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749542 34 H 2.893114 4.123378 4.791474 4.169900 5.118117 35 H 4.555166 3.846196 4.095797 5.573914 4.995639 36 H 3.354997 3.006758 5.346972 4.136713 3.847507 37 H 4.532972 4.634491 4.297236 5.494607 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709086 4.802746 7.097823 4.399688 5.370537 43 H 7.580684 8.340835 2.220200 8.922208 9.592992 44 H 5.795697 4.895661 7.950367 6.365758 5.536675 45 H 9.252849 9.552683 2.745431 10.621692 10.892857 46 H 7.366178 6.634786 2.669534 8.621639 7.993183 47 H 11.257987 11.186918 4.656070 12.625304 12.564312 48 H 9.788226 8.844367 4.629661 11.017206 10.171124 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076291 8.854080 0.000000 24 C 7.812908 2.538933 9.809070 0.000000 25 C 2.090476 7.665111 5.632908 7.936447 0.000000 26 C 8.854124 3.027681 11.109457 1.403571 9.051349 27 C 7.977926 3.776791 9.771473 1.403093 7.746597 28 C 9.890377 4.411200 12.214856 2.425722 9.873876 29 C 9.111331 4.959019 11.006282 2.426447 8.688034 30 C 10.011961 5.219548 12.173844 2.803580 9.712906 31 C 11.236833 6.624658 13.444649 4.232337 10.787676 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826413 6.132546 4.651841 3.870960 34 H 2.647395 4.612494 5.109529 6.054393 4.137541 35 H 6.407853 4.868183 5.731299 4.899208 6.525042 36 H 6.153340 5.780613 4.319319 6.397739 6.581119 37 H 7.009287 4.632295 5.934585 5.357810 7.592442 38 H 3.677856 5.671849 5.127317 5.626450 3.140401 39 H 4.690074 7.285651 3.373301 7.430874 4.281884 40 H 5.052406 8.513983 2.162603 9.986606 6.332230 41 H 5.781122 9.439605 2.145292 9.847985 5.544021 42 H 1.081150 6.945819 5.172673 8.202897 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472392 44 H 3.136140 8.483318 6.223775 8.498375 1.081456 45 H 9.005940 2.731112 11.351985 2.165336 9.430415 46 H 7.377193 4.041458 8.868300 2.147004 7.039542 47 H 10.741279 5.070965 13.204116 3.408790 10.785261 48 H 9.438727 5.900826 11.160656 3.409767 8.789053 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141687 8.077183 7.520988 8.393963 33 H 5.726904 4.968790 6.830287 6.206212 7.042100 34 H 7.077997 6.518613 8.298427 7.825381 8.634204 35 H 6.239157 4.685538 7.179509 5.872961 7.027563 36 H 7.693925 6.363902 8.753238 7.604924 8.719585 37 H 6.520977 5.546237 7.618167 6.798591 7.744310 38 H 6.947235 5.287117 7.803136 6.362842 7.553251 39 H 8.816959 7.036622 9.704623 8.113036 9.396322 40 H 11.152713 10.249109 12.390745 11.580722 12.592617 41 H 11.227070 9.504571 12.162627 10.585351 11.875641 42 H 9.175479 8.528848 10.292021 9.718092 10.544347 43 H 2.920387 4.323117 4.256625 5.323690 5.300931 44 H 9.611904 8.158371 10.322174 8.977898 10.035299 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359730 3.254420 0.000000 34 H 9.995497 2.607708 1.779207 0.000000 35 H 8.269369 3.059453 4.260705 4.746758 0.000000 36 H 9.998979 2.497796 4.715415 4.528804 1.776171 37 H 9.053530 2.474964 4.853548 4.877972 1.774253 38 H 8.720709 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314897 4.529922 4.582020 3.542637 40 H 13.950592 4.493969 6.149611 4.651046 6.443967 41 H 13.021038 5.801973 6.602776 6.117935 5.556875 42 H 11.815344 4.914416 3.582833 2.547754 6.843738 43 H 6.635427 5.144819 4.667957 5.394806 5.924299 44 H 11.012752 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841915 5.913975 7.086181 6.709237 46 H 4.597525 5.574531 4.499334 6.023923 3.819631 47 H 2.675550 8.954860 7.709762 9.131226 8.201750 48 H 2.676028 8.049923 6.707789 8.356766 6.084884 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939753 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592008 6.667453 8.346792 9.353488 44 H 7.264908 8.338174 3.664635 4.667073 7.150660 45 H 8.008662 6.741338 7.464003 9.318902 11.187810 46 H 5.527945 4.924921 4.392466 6.023764 9.496651 47 H 9.741290 8.536241 8.827628 10.760005 13.291288 48 H 7.847331 7.205650 6.459316 8.091256 11.925087 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610277 0.000000 44 H 5.812578 4.167134 9.292789 0.000000 45 H 11.663407 9.204529 2.256690 10.073592 0.000000 46 H 8.488642 7.991836 4.794803 7.426648 4.297770 47 H 13.212222 11.095332 4.704870 11.240322 2.452713 48 H 10.531469 10.134493 6.345762 8.960512 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795792892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3498 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3247 2904. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000635 -0.000003059 -0.000002165 2 9 0.000000389 -0.000002194 -0.000000536 3 9 -0.000000278 0.000001480 0.000000264 4 8 -0.000000294 0.000001470 0.000000602 5 7 0.000000120 -0.000000897 0.000002947 6 7 0.000000070 -0.000000221 -0.000001542 7 7 -0.000000253 0.000000348 0.000003821 8 7 -0.000000003 -0.000000905 0.000005350 9 7 -0.000000341 0.000002234 -0.000000590 10 6 -0.000000038 0.000000087 0.000000205 11 6 0.000000088 -0.000000335 -0.000001579 12 6 0.000000158 -0.000001236 0.000001408 13 6 -0.000000123 0.000000455 0.000000126 14 6 -0.000000112 0.000001051 -0.000002745 15 6 0.000000178 -0.000001130 -0.000001556 16 6 0.000000181 -0.000000701 -0.000000067 17 6 -0.000000318 0.000001978 0.000000602 18 6 0.000000252 -0.000001232 -0.000001499 19 6 0.000000097 -0.000000394 -0.000000074 20 6 -0.000000404 0.000002366 0.000000547 21 6 0.000000291 -0.000001881 0.000003988 22 6 0.000000515 -0.000002821 -0.000001951 23 6 -0.000000250 0.000001155 0.000000206 24 6 0.000000129 -0.000000503 -0.000001407 25 6 -0.000000104 0.000000315 0.000005086 26 6 0.000000384 -0.000001381 -0.000001638 27 6 -0.000000145 0.000001130 -0.000001020 28 6 0.000000179 -0.000000645 -0.000001593 29 6 -0.000000158 0.000001812 -0.000000639 30 6 -0.000000063 0.000000943 -0.000001003 31 6 -0.000000521 0.000001544 -0.000000634 32 1 0.000000285 -0.000001288 -0.000001982 33 1 0.000000208 -0.000001440 0.000001409 34 1 0.000000421 -0.000002398 0.000000958 35 1 -0.000000296 0.000002001 -0.000002383 36 1 -0.000000203 0.000001549 -0.000002723 37 1 -0.000000026 0.000000688 -0.000003970 38 1 -0.000000304 0.000001516 0.000001812 39 1 -0.000000540 0.000002896 0.000000781 40 1 0.000000225 -0.000001327 -0.000000383 41 1 -0.000000657 0.000003549 0.000000826 42 1 0.000000422 -0.000002855 0.000003594 43 1 0.000000711 -0.000003763 -0.000002183 44 1 -0.000000377 0.000001244 0.000006063 45 1 0.000000500 -0.000002630 -0.000002046 46 1 -0.000000322 0.000001773 -0.000000710 47 1 0.000000247 -0.000001386 -0.000001670 48 1 -0.000000554 0.000003038 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001649 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 0.000000032 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -3.59D-11 DEPred=-1.42D-12 R= 2.53D+01 Trust test= 2.53D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.60350201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00001 0.00001 -0.98308 D11 1.10346 0.00000 0.00000 0.00001 0.00001 1.10346 D12 -3.12113 0.00000 0.00000 0.00001 0.00001 -3.12112 D13 2.12440 0.00000 0.00000 0.00001 0.00001 2.12441 D14 -2.07224 0.00000 0.00000 0.00001 0.00001 -2.07223 D15 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D16 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 -0.00000 -0.00000 0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00001 0.00001 -0.92027 D31 1.24953 0.00000 0.00000 0.00001 0.00001 1.24954 D32 -2.98550 0.00000 0.00000 0.00001 0.00001 -2.98548 D33 -2.99049 0.00000 0.00000 0.00001 0.00001 -2.99048 D34 -0.82067 0.00000 0.00000 0.00001 0.00001 -0.82066 D35 1.22749 0.00000 0.00000 0.00001 0.00001 1.22750 D36 1.17589 0.00000 0.00000 0.00001 0.00001 1.17590 D37 -2.93748 0.00000 0.00000 0.00001 0.00001 -2.93747 D38 -0.88933 0.00000 0.00000 0.00001 0.00001 -0.88932 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12469 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 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0.00000 0.00000 0.00003 0.00003 0.94255 D67 -0.10431 0.00000 0.00000 0.00002 0.00002 -0.10428 D68 3.00578 0.00000 0.00000 0.00003 0.00003 3.00581 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06629 -0.00000 0.00000 0.00003 0.00003 -3.06627 D90 0.07584 0.00000 0.00000 0.00003 0.00003 0.07587 D91 0.07833 0.00000 0.00000 0.00003 0.00003 0.07836 D92 -3.06271 0.00000 0.00000 0.00003 0.00003 -3.06268 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 0.00000 0.00000 0.00001 0.00001 0.00961 D103 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13253 -0.00000 0.00000 0.00000 0.00000 -3.13253 D105 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.969767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716925 2.570067 2 9 0 -3.569135 -1.124031 1.740383 3 9 0 -7.011489 -1.113585 -1.428612 4 8 0 -0.871654 0.275415 -1.264336 5 7 0 -2.122042 2.042585 0.714908 6 7 0 1.547880 -1.021108 0.236550 7 7 0 -1.813682 2.737671 -0.402186 8 7 0 -3.474200 3.765193 0.724581 9 7 0 8.648111 0.957663 -1.666350 10 6 0 -1.559275 -0.214799 -0.140729 11 6 0 -0.888230 -1.566572 0.262674 12 6 0 -1.431711 0.804087 1.016662 13 6 0 -3.037261 -0.461104 -0.474548 14 6 0 -0.806533 -2.523779 -0.929620 15 6 0 0.476510 -1.386737 0.873044 16 6 0 -3.968856 -0.899530 0.467983 17 6 0 -3.518363 -0.256812 -1.770153 18 6 0 2.650201 -0.972083 1.061017 19 6 0 -5.304779 -1.125894 0.179675 20 6 0 -4.850691 -0.470461 -2.111002 21 6 0 -3.113187 2.666961 1.370235 22 6 0 2.403003 -1.318277 2.367217 23 6 0 -5.723133 -0.901906 -1.123804 24 6 0 3.945431 -0.566073 0.496044 25 6 0 -2.654827 3.758617 -0.352635 26 6 0 5.122838 -0.581235 1.259913 27 6 0 4.015300 -0.150117 -0.842151 28 6 0 6.332336 -0.190425 0.709816 29 6 0 5.219911 0.242425 -1.403871 30 6 0 6.388314 0.225302 -0.629171 31 6 0 7.633858 0.628880 -1.201089 32 1 0 -1.530548 -2.010865 1.029090 33 1 0 -0.372737 1.027399 1.169484 34 1 0 -1.852030 0.410579 1.942013 35 1 0 -0.151256 -2.114485 -1.699841 36 1 0 -1.797573 -2.688160 -1.360253 37 1 0 -0.407148 -3.489013 -0.607519 38 1 0 -1.065080 1.231385 -1.326248 39 1 0 -2.813453 0.072246 -2.525214 40 1 0 -5.990430 -1.464548 0.947147 41 1 0 -5.210755 -0.308481 -3.120700 42 1 0 -3.527601 2.296602 2.297587 43 1 0 3.086165 -1.357638 3.203578 44 1 0 -2.668001 4.520412 -1.120126 45 1 0 5.101837 -0.905909 2.294910 46 1 0 3.106817 -0.138618 -1.433627 47 1 0 7.236265 -0.206982 1.309253 48 1 0 5.262408 0.563546 -2.439265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437953 0.000000 3 F 8.751871 4.678936 0.000000 4 O 4.615415 4.273546 6.297133 0.000000 5 N 5.081787 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334412 8.720328 3.128543 4.804516 7 N 5.937216 4.752364 6.550032 2.773702 1.351343 8 N 7.162674 4.994535 6.399307 4.786187 2.189932 9 N 9.353058 12.853030 15.797774 9.552644 11.083485 10 C 3.864954 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678144 2.968163 6.386764 2.407511 1.449651 13 C 5.019028 2.372400 4.138896 2.419934 2.919056 14 C 3.914311 4.089032 6.382720 2.819888 5.028590 15 C 1.750356 4.145906 7.838517 3.024680 4.305546 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260109 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258176 9.978302 4.400793 5.655291 19 C 6.536397 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965133 3.836212 6.109241 4.205345 1.342262 22 C 1.712383 6.008085 10.152974 5.143094 5.873802 23 C 7.497420 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637303 11.138140 5.197244 6.608118 25 C 7.079341 5.390449 6.623940 4.017909 2.090042 26 C 4.703976 8.722148 12.439994 6.560459 7.724619 27 C 4.975927 8.071038 11.084326 4.923579 6.700697 28 C 6.078851 9.998641 13.545581 7.484100 8.744304 29 C 6.293703 9.434026 12.306360 6.093252 7.850736 30 C 6.767360 10.324063 13.490235 7.287872 8.805408 31 C 8.192128 11.714607 14.750395 8.513089 10.042270 32 H 2.768073 2.334148 6.073394 3.304697 4.108410 33 H 3.279275 3.895066 7.443584 2.595742 2.072996 34 H 3.419306 2.311738 6.348559 3.355605 2.059645 35 H 4.382072 4.949550 6.938167 2.533824 5.195791 36 H 4.783429 3.898573 5.446914 3.106333 5.176052 37 H 3.817918 4.593903 7.066412 3.849428 5.940391 38 H 5.212349 4.606789 6.392897 0.977305 2.437525 39 H 6.470063 4.494158 4.498025 2.324151 3.854695 40 H 6.937717 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872063 3.465968 6.136075 4.881245 2.131899 43 H 2.446991 6.818250 11.112127 6.188170 6.699285 44 H 8.012809 6.391737 7.120602 4.611687 3.131302 45 H 4.435237 8.691423 12.674399 7.053109 7.960807 46 H 4.906616 7.457461 10.165171 4.003538 6.059275 47 H 6.777928 10.852812 14.536724 8.520236 9.643221 48 H 7.117243 9.915318 12.429108 6.252215 8.164954 6 7 8 9 10 6 N 0.000000 7 N 5.082962 0.000000 8 N 6.954721 2.254490 0.000000 9 N 7.612480 10.687172 12.670801 0.000000 10 C 3.232164 2.974922 4.500671 10.387151 0.000000 11 C 2.496567 4.452528 5.943763 10.051602 1.562154 12 C 3.580206 2.428534 3.609047 10.431920 1.547241 13 C 4.673627 3.425572 4.414794 11.831366 1.535104 14 C 3.026753 5.382879 7.028798 10.102153 2.553499 15 C 1.298708 4.886914 6.494039 8.872418 2.558436 16 C 5.522927 4.316387 4.697889 12.930290 2.577881 17 C 5.502530 3.707317 4.733093 12.227380 2.548493 18 C 1.377410 5.985773 7.750049 6.865667 4.442674 19 C 6.853696 5.239605 5.250779 14.227866 3.868017 20 C 6.837831 4.736622 5.279775 13.581418 3.844575 21 C 6.050838 2.198907 1.324127 12.266649 3.605856 22 C 2.315013 6.473078 7.942382 7.775020 4.817375 23 C 7.398135 5.389904 5.500549 14.501207 4.333159 24 C 2.454108 6.699919 8.594359 5.395639 5.552536 25 C 6.391843 1.323749 1.353444 11.718686 4.127126 26 C 3.744474 7.867211 9.648164 4.833092 6.837156 27 C 2.830262 6.519963 8.595167 4.834193 5.618902 28 C 4.879040 8.727422 10.574274 3.510995 7.937351 29 C 4.215602 7.530010 9.619135 3.511840 6.911001 30 C 5.072751 8.581156 10.565635 2.592061 7.974737 31 C 6.467488 9.712943 11.701864 1.163303 9.292462 32 H 3.329333 4.967626 6.101914 10.939957 2.143632 33 H 2.958972 2.733404 4.160833 9.456348 2.160460 34 H 4.064200 3.303346 3.920078 11.116319 2.194224 35 H 2.798598 5.290651 7.175681 9.320305 2.832341 36 H 4.064591 5.509790 6.985941 11.067883 2.767948 37 H 3.259623 6.386868 7.987791 10.143558 3.502252 38 H 3.787299 1.919164 4.053386 9.722998 1.934201 39 H 5.276741 3.551236 4.963427 11.527752 2.709451 40 H 7.584703 6.076559 5.807851 15.066000 4.730802 41 H 7.580113 5.311259 5.864864 13.992370 4.714054 42 H 6.404341 3.228132 2.152663 12.874530 4.015823 43 H 3.358992 7.333593 8.684884 7.746746 5.837001 44 H 7.093847 2.103204 2.150176 11.876276 4.960919 45 H 4.108616 8.268881 9.891083 5.633875 7.126035 46 H 2.449197 5.792082 7.950307 5.653488 4.842500 47 H 5.845615 9.669620 11.438273 3.493411 8.914260 48 H 4.844464 7.677731 9.827959 3.495098 7.240473 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531171 3.905580 3.072111 0.000000 15 C 1.505791 2.908891 3.875485 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819917 4.490292 17 C 3.572878 3.639500 1.397064 3.633134 4.921609 18 C 3.675766 4.451826 5.913229 4.280117 2.220856 19 C 4.439256 4.407497 2.451854 4.839301 5.828559 20 C 4.747304 4.805848 2.442662 4.686896 6.174396 21 C 4.909168 2.534299 3.632323 6.128113 5.437425 22 C 3.914456 4.586225 6.197326 4.756416 2.438979 23 C 5.073499 5.090021 2.798169 5.180843 6.531312 24 C 4.941633 5.573333 7.050607 5.333507 3.584555 25 C 5.644210 3.478539 4.238769 6.574009 6.146725 26 C 6.172383 6.703760 8.343261 6.612486 4.731476 27 C 5.222221 5.834006 7.068979 5.375127 4.122397 28 C 7.364122 7.833495 9.448033 7.687375 5.979005 29 C 6.584772 7.100600 8.339033 6.647918 5.508027 30 C 7.546806 8.012275 9.451800 7.708018 6.309100 31 C 8.921244 9.334542 10.751219 9.014054 7.719610 32 H 1.094241 2.816714 2.633034 2.150308 2.107645 33 H 2.795840 1.093000 3.466723 4.147925 2.576267 34 H 2.767349 1.089858 2.829199 4.236720 3.129719 35 H 2.166750 4.187723 3.544579 1.090940 2.746533 36 H 2.172270 4.240208 2.698347 1.092990 3.442785 37 H 2.164360 4.703020 4.012906 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784894 3.750727 39 H 3.763579 3.871652 2.130677 3.648698 4.949813 40 H 5.148919 5.092490 3.427728 5.614002 6.467833 41 H 5.631539 5.712858 3.427753 5.394956 7.032610 42 H 5.102085 2.874217 3.940826 6.407430 5.623986 43 H 4.948574 5.465058 7.199217 5.796232 3.498934 44 H 6.490847 4.461541 5.036728 7.288483 6.982484 45 H 6.359824 6.873518 8.608871 6.922711 4.862772 46 H 4.569124 5.243172 6.226839 4.610567 3.714438 47 H 8.303688 8.731649 10.430334 8.664104 6.875783 48 H 7.047569 7.537409 8.590374 6.974428 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645966 6.824831 0.000000 19 C 1.385298 2.783597 8.005131 0.000000 20 C 2.759147 1.391733 8.159455 2.425487 0.000000 21 C 3.777047 4.309832 6.823115 4.539411 4.998134 22 C 6.662059 7.301173 1.373723 8.014503 8.566757 23 C 2.368814 2.386404 8.653963 1.387173 1.386311 24 C 7.921359 7.806377 1.470258 9.272533 9.174835 25 C 4.909014 4.344965 7.247155 5.582477 5.079249 26 C 9.131668 9.162800 2.511226 10.497560 10.528372 27 C 8.125566 7.591354 2.482171 9.426565 8.962053 28 C 10.328401 10.158294 3.780536 11.686684 11.536704 29 C 9.446763 8.760184 3.762194 10.730750 10.120537 30 C 10.475684 9.983813 4.273635 11.798660 11.357603 31 C 11.821372 11.201801 5.702372 13.129892 12.565846 32 H 2.737746 3.855369 4.307987 3.968563 4.822486 33 H 4.139714 4.492842 3.625995 5.471876 5.749543 34 H 2.893113 4.123379 4.791450 4.169899 5.118118 35 H 4.555179 3.846207 4.095800 5.573930 4.995654 36 H 3.355013 3.006757 5.346976 4.136731 3.847511 37 H 4.532979 4.634491 4.297246 5.494615 5.578279 38 H 4.023926 2.903512 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618398 3.867643 2.148591 40 H 2.153046 3.866970 8.655402 1.083428 3.411669 41 H 3.843214 2.165834 8.928703 3.401393 1.084146 42 H 3.709099 4.802762 7.097791 4.399704 5.370555 43 H 7.580677 8.340840 2.220200 8.922199 9.592994 44 H 5.795695 4.895663 7.950355 6.365757 5.536677 45 H 9.252847 9.552691 2.745431 10.621688 10.892864 46 H 7.366157 6.634775 2.669534 8.621624 7.993178 47 H 11.257980 11.186924 4.656070 12.625297 12.564318 48 H 9.788203 8.844357 4.629661 11.017191 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076303 8.854077 0.000000 24 C 7.812861 2.538933 9.809068 0.000000 25 C 2.090476 7.665122 5.632910 7.936410 0.000000 26 C 8.854098 3.027681 11.109457 1.403571 9.051337 27 C 7.977838 3.776790 9.771468 1.403093 7.746510 28 C 9.890334 4.411200 12.214856 2.425722 9.873846 29 C 9.111232 4.959018 11.006277 2.426447 8.687934 30 C 10.011885 5.219548 12.173841 2.803580 9.712836 31 C 11.236746 6.624657 13.444646 4.232336 10.787593 32 H 4.950068 4.212255 4.841747 5.688402 6.038219 33 H 3.199771 3.826420 6.132547 4.651800 3.870960 34 H 2.647396 4.612489 5.109529 6.054356 4.137541 35 H 6.407857 4.868177 5.731316 4.899218 6.525041 36 H 6.153350 5.780610 4.319332 6.397749 6.581117 37 H 7.009292 4.632288 5.934591 5.357833 7.592441 38 H 3.677858 5.671866 5.127316 5.626440 3.140400 39 H 4.690086 7.285661 3.373301 7.430879 4.281891 40 H 5.052414 8.513972 2.162603 9.986596 6.332229 41 H 5.781137 9.439610 2.145292 9.847991 5.544027 42 H 1.081150 6.945809 5.172691 8.202845 3.150063 43 H 7.615150 1.080629 9.825358 2.948839 8.472409 44 H 3.136140 8.483333 6.223775 8.498342 1.081456 45 H 9.005944 2.731113 11.351986 2.165336 9.430436 46 H 7.377084 4.041456 8.868293 2.147004 7.039427 47 H 10.741249 5.070965 13.204117 3.408789 10.785247 48 H 9.438604 5.900824 11.160650 3.409767 8.788920 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718822 2.452912 2.453082 1.428757 32 H 6.809161 6.141690 8.077183 7.520991 8.393965 33 H 5.726886 4.968710 6.830255 6.206129 7.042039 34 H 7.077976 6.518551 8.298395 7.825315 8.634152 35 H 6.239156 4.685570 7.179514 5.872993 7.027582 36 H 7.693926 6.363928 8.753244 7.604953 8.719603 37 H 6.520983 5.546289 7.618182 6.798646 7.744346 38 H 6.947241 5.287075 7.803132 6.362797 7.553225 39 H 8.816969 7.036620 9.704632 8.113033 9.396325 40 H 11.152703 10.249095 12.390734 11.580707 12.592604 41 H 11.227079 9.504575 12.162637 10.585357 11.875649 42 H 9.175446 8.528760 10.291971 9.717993 10.544267 43 H 2.920389 4.323115 4.256626 5.323688 5.300929 44 H 9.611897 8.158285 10.322148 8.977796 10.035230 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359665 3.254425 0.000000 34 H 9.995440 2.607714 1.779207 0.000000 35 H 8.269390 3.059453 4.260694 4.746756 0.000000 36 H 9.998999 2.497797 4.715411 4.528809 1.776171 37 H 9.053571 2.474963 4.853545 4.877973 1.774253 38 H 8.720677 4.034410 2.598005 3.460425 3.488481 39 H 10.545590 4.314890 4.529923 4.582021 3.542644 40 H 13.950577 4.493965 6.149611 4.651045 6.443984 41 H 13.021046 5.801964 6.602778 6.117936 5.556890 42 H 11.815253 4.914425 3.582829 2.547755 6.843744 43 H 6.635425 5.144817 4.667970 5.394804 5.924292 44 H 11.012669 6.969254 4.765679 5.189724 7.119827 45 H 4.581345 6.841912 5.913985 7.086180 6.709223 46 H 4.597524 5.574536 4.499231 6.023847 3.819681 47 H 2.675549 8.954860 7.709743 9.131204 8.201749 48 H 2.676028 8.049928 6.707689 8.356688 6.084929 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987548 4.819918 0.000000 39 H 3.163698 4.706424 2.416181 0.000000 40 H 4.939774 6.139095 6.057677 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420330 7.186808 4.508977 5.358841 4.694195 43 H 6.815404 5.591999 6.667474 8.346803 9.353475 44 H 7.264903 8.338172 3.664633 4.667077 7.150657 45 H 8.008651 6.741323 7.464026 9.318916 11.187803 46 H 5.527983 4.924993 4.392399 6.023755 9.496636 47 H 9.741291 8.536246 8.827633 10.760016 13.291278 48 H 7.847369 7.205719 6.459251 8.091249 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243181 0.000000 43 H 10.485042 7.610269 0.000000 44 H 5.812582 4.167134 9.292810 0.000000 45 H 11.663417 9.204525 2.256694 10.073619 0.000000 46 H 8.488644 7.991731 4.794800 7.426531 4.297770 47 H 13.212233 11.095294 4.704871 11.240312 2.452714 48 H 10.531473 10.134373 6.345760 8.960374 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739702 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9803970608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2320 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2423 910. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000526 -0.000003122 -0.000001941 2 9 0.000000417 -0.000002239 -0.000000356 3 9 -0.000000238 0.000001484 0.000000240 4 8 -0.000000204 0.000001424 0.000000634 5 7 -0.000000006 -0.000000926 0.000003041 6 7 0.000000017 -0.000000327 -0.000001293 7 7 -0.000000028 0.000000476 0.000003748 8 7 0.000000034 -0.000001144 0.000005417 9 7 -0.000000399 0.000002195 -0.000000562 10 6 -0.000000038 0.000000130 0.000000166 11 6 0.000000148 -0.000000439 -0.000001574 12 6 0.000000242 -0.000001381 0.000001317 13 6 -0.000000042 0.000000441 0.000000312 14 6 -0.000000136 0.000001095 -0.000002739 15 6 0.000000347 -0.000000902 -0.000001866 16 6 0.000000066 -0.000000657 -0.000000336 17 6 -0.000000430 0.000001991 0.000000480 18 6 0.000000343 -0.000001199 -0.000001785 19 6 -0.000000017 -0.000000392 -0.000000239 20 6 -0.000000436 0.000002348 0.000000595 21 6 0.000000167 -0.000001622 0.000003899 22 6 0.000000510 -0.000002717 -0.000002014 23 6 -0.000000141 0.000001126 0.000000378 24 6 0.000000090 -0.000000503 -0.000001418 25 6 -0.000000223 0.000000328 0.000005157 26 6 0.000000154 -0.000001385 -0.000001694 27 6 -0.000000210 0.000001054 -0.000000810 28 6 0.000000123 -0.000000733 -0.000001317 29 6 -0.000000477 0.000001775 -0.000000749 30 6 -0.000000167 0.000000891 -0.000000958 31 6 -0.000000028 0.000001716 -0.000000876 32 1 0.000000276 -0.000001318 -0.000001960 33 1 0.000000241 -0.000001438 0.000001417 34 1 0.000000387 -0.000002377 0.000001004 35 1 -0.000000301 0.000001989 -0.000002382 36 1 -0.000000206 0.000001542 -0.000002722 37 1 -0.000000024 0.000000683 -0.000003983 38 1 -0.000000356 0.000001533 0.000001794 39 1 -0.000000524 0.000002931 0.000000787 40 1 0.000000287 -0.000001328 -0.000000376 41 1 -0.000000646 0.000003553 0.000000844 42 1 0.000000439 -0.000002853 0.000003550 43 1 0.000000749 -0.000003770 -0.000002135 44 1 -0.000000365 0.000001241 0.000006079 45 1 0.000000521 -0.000002607 -0.000002051 46 1 -0.000000260 0.000001771 -0.000000707 47 1 0.000000328 -0.000001376 -0.000001652 48 1 -0.000000510 0.000003038 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001649 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 0.000000047 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= 2.59D-11 DEPred=-8.97D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.35987398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09279 A78 2.09087 -0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 0.00001 0.00001 3.13490 D5 -2.80169 0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 -0.00000 -0.00000 1.40044 D8 3.11309 -0.00000 0.00000 -0.00001 -0.00001 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98308 -0.00000 0.00000 -0.00001 -0.00001 -0.98309 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.276215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716866 2.570073 2 9 0 -3.569146 -1.124069 1.740362 3 9 0 -7.011469 -1.113604 -1.428667 4 8 0 -0.871651 0.275464 -1.264306 5 7 0 -2.122081 2.042584 0.714957 6 7 0 1.547891 -1.021097 0.236545 7 7 0 -1.813714 2.737699 -0.402117 8 7 0 -3.474273 3.765165 0.724641 9 7 0 8.648147 0.957544 -1.666397 10 6 0 -1.559278 -0.214778 -0.140715 11 6 0 -0.888221 -1.566551 0.262671 12 6 0 -1.431737 0.804090 1.016696 13 6 0 -3.037258 -0.461093 -0.474552 14 6 0 -0.806516 -2.523741 -0.929635 15 6 0 0.476517 -1.386710 0.873042 16 6 0 -3.968857 -0.899548 0.467961 17 6 0 -3.518351 -0.256781 -1.770158 18 6 0 2.650209 -0.972058 1.061014 19 6 0 -5.304774 -1.125923 0.179636 20 6 0 -4.850673 -0.470440 -2.111023 21 6 0 -3.113251 2.666927 1.370279 22 6 0 2.403006 -1.318225 2.367220 23 6 0 -5.723119 -0.901915 -1.123842 24 6 0 3.945444 -0.566071 0.496035 25 6 0 -2.654880 3.758627 -0.352560 26 6 0 5.122833 -0.581138 1.259933 27 6 0 4.015335 -0.150236 -0.842197 28 6 0 6.332337 -0.190358 0.709826 29 6 0 5.219952 0.242274 -1.403926 30 6 0 6.388338 0.225244 -0.629199 31 6 0 7.633889 0.628789 -1.201127 32 1 0 -1.530535 -2.010859 1.029082 33 1 0 -0.372767 1.027413 1.169530 34 1 0 -1.852059 0.410561 1.942036 35 1 0 -0.151245 -2.114431 -1.699854 36 1 0 -1.797555 -2.688128 -1.360268 37 1 0 -0.407118 -3.488975 -0.607547 38 1 0 -1.065089 1.231432 -1.326204 39 1 0 -2.813437 0.072300 -2.525206 40 1 0 -5.990428 -1.464600 0.947095 41 1 0 -5.210729 -0.308445 -3.120721 42 1 0 -3.527674 2.296541 2.297616 43 1 0 3.086166 -1.357580 3.203583 44 1 0 -2.668055 4.520438 -1.120035 45 1 0 5.101815 -0.905707 2.294962 46 1 0 3.106866 -0.138809 -1.433695 47 1 0 7.236253 -0.206841 1.309286 48 1 0 5.262467 0.563299 -2.439350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615389 4.273546 6.297133 0.000000 5 N 5.081749 3.629482 6.201834 2.933218 0.000000 6 N 2.562413 5.334429 8.720328 3.128547 4.804551 7 N 5.937175 4.752368 6.550037 2.773707 1.351343 8 N 7.162637 4.994527 6.399287 4.786185 2.189932 9 N 9.353061 12.853068 15.797776 9.552668 11.083590 10 C 3.864936 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678109 2.968165 6.386764 2.407511 1.449651 13 C 5.019020 2.372400 4.138896 2.419934 2.919054 14 C 3.914328 4.089021 6.382708 2.819893 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305550 16 C 5.230217 1.352472 3.591727 3.738193 3.482488 17 C 6.260102 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258194 9.978304 4.400786 5.655314 19 C 6.536402 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965099 3.836202 6.109223 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143073 5.873791 23 C 7.497422 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637327 11.138142 5.197247 6.608166 25 C 7.079301 5.390447 6.623934 4.017911 2.090042 26 C 4.703976 8.722161 12.439991 6.560441 7.724617 27 C 4.975928 8.071079 11.084333 4.923620 6.700826 28 C 6.078851 9.998659 13.545578 7.484092 8.744327 29 C 6.293705 9.434069 12.306367 6.093293 7.850874 30 C 6.767361 10.324095 13.490237 7.287889 8.805494 31 C 8.192130 11.714643 14.750397 8.513110 10.042368 32 H 2.768077 2.334148 6.073403 3.304698 4.108406 33 H 3.279230 3.895069 7.443584 2.595741 2.072995 34 H 3.419277 2.311741 6.348561 3.355604 2.059644 35 H 4.382088 4.949539 6.938146 2.533828 5.195794 36 H 4.783443 3.898553 5.446898 3.106346 5.176051 37 H 3.817948 4.593895 7.066404 3.849431 5.940392 38 H 5.212316 4.606790 6.392896 0.977305 2.437527 39 H 6.470052 4.494158 4.498025 2.324151 3.854691 40 H 6.937725 2.570573 2.609591 5.841233 5.226694 41 H 8.360617 5.195206 2.598845 4.755505 5.457060 42 H 5.872033 3.465952 6.136049 4.881240 2.131899 43 H 2.446990 6.818263 11.112132 6.188148 6.699269 44 H 8.012768 6.391737 7.120599 4.611690 3.131301 45 H 4.435238 8.691422 12.674394 7.053073 7.960748 46 H 4.906618 7.457513 10.165183 4.003612 6.059461 47 H 6.777928 10.852823 14.536718 8.520217 9.643213 48 H 7.117245 9.915371 12.429118 6.252277 8.165138 6 7 8 9 10 6 N 0.000000 7 N 5.082993 0.000000 8 N 6.954759 2.254490 0.000000 9 N 7.612480 10.687277 12.670946 0.000000 10 C 3.232178 2.974926 4.500666 10.387183 0.000000 11 C 2.496566 4.452532 5.943760 10.051600 1.562155 12 C 3.580241 2.428534 3.609047 10.431999 1.547241 13 C 4.673634 3.425576 4.414782 11.831387 1.535104 14 C 3.026739 5.382887 7.028791 10.102119 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522937 4.316392 4.697877 12.930316 2.577881 17 C 5.502530 3.707321 4.733077 12.227388 2.548493 18 C 1.377410 5.985787 7.750078 6.865668 4.442680 19 C 6.853703 5.239610 5.250763 14.227884 3.868017 20 C 6.837829 4.736627 5.279755 13.581420 3.844575 21 C 6.050877 2.198907 1.324127 12.266779 3.605850 22 C 2.315013 6.473057 7.942375 7.775023 4.817367 23 C 7.398137 5.389909 5.500530 14.501215 4.333159 24 C 2.454108 6.699960 8.594420 5.395640 5.552550 25 C 6.391877 1.323749 1.353444 11.718816 4.127126 26 C 3.744476 7.867196 9.648167 4.833093 6.837152 27 C 2.830259 6.520096 8.595324 4.834193 5.618946 28 C 4.879042 8.727433 10.574308 3.510996 7.937355 29 C 4.215600 7.530154 9.619309 3.511841 6.911045 30 C 5.072751 8.581239 10.565748 2.592061 7.974762 31 C 6.467488 9.713039 11.701996 1.163303 9.292491 32 H 3.329332 4.967627 6.101906 10.939954 2.143632 33 H 2.959016 2.733401 4.160836 9.456440 2.160460 34 H 4.064234 3.303346 3.920077 11.116398 2.194225 35 H 2.798586 5.290660 7.175677 9.320271 2.832340 36 H 4.064580 5.509801 6.985930 11.067851 2.767950 37 H 3.259597 6.386875 7.987785 10.143496 3.502252 38 H 3.787312 1.919170 4.053386 9.723050 1.934201 39 H 5.276738 3.551240 4.963412 11.527755 2.709451 40 H 7.584711 6.076564 5.807836 15.066022 4.730801 41 H 7.580109 5.311263 5.864843 13.992363 4.714054 42 H 6.404381 3.228132 2.152663 12.874662 4.015814 43 H 3.358992 7.333566 8.684873 7.746750 5.836991 44 H 7.093879 2.103204 2.150176 11.876411 4.960920 45 H 4.108621 8.268808 9.891018 5.633875 7.126013 46 H 2.449191 5.792284 7.950523 5.653489 4.842568 47 H 5.845618 9.669597 11.438270 3.493412 8.914254 48 H 4.844460 7.677934 9.828195 3.495099 7.240533 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487702 0.000000 16 C 3.158696 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451848 5.913233 4.280111 2.220857 19 C 4.439256 4.407498 2.451855 4.839288 5.828564 20 C 4.747305 4.805848 2.442662 4.686889 6.174394 21 C 4.909163 2.534299 3.632310 6.128105 5.437430 22 C 3.914456 4.586217 6.197323 4.756422 2.438978 23 C 5.073499 5.090021 2.798169 5.180832 6.531314 24 C 4.941632 5.573374 7.050616 5.333491 3.584555 25 C 5.644211 3.478539 4.238765 6.574011 6.146726 26 C 6.172385 6.703761 8.343257 6.612495 4.731478 27 C 5.222216 5.834108 7.069008 5.375074 4.122395 28 C 7.364123 7.833514 9.448035 7.687375 5.979007 29 C 6.584767 7.100705 8.339063 6.647864 5.508025 30 C 7.546805 8.012341 9.451817 7.707989 6.309100 31 C 8.921243 9.334615 10.751239 9.014022 7.719610 32 H 1.094241 2.816709 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187728 3.544568 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222501 2.409612 2.734850 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648700 4.949808 40 H 5.148918 5.092491 3.427728 5.613987 6.467839 41 H 5.631541 5.712857 3.427753 5.394951 7.032608 42 H 5.102078 2.874217 3.940808 6.407416 5.623993 43 H 4.948574 5.465047 7.199214 5.796240 3.498933 44 H 6.490849 4.461541 5.036727 7.288488 6.982484 45 H 6.359831 6.873476 8.608855 6.922747 4.862776 46 H 4.569116 5.243318 6.226884 4.610481 3.714434 47 H 8.303691 8.731646 10.430328 8.664117 6.875785 48 H 7.047562 7.537546 8.590416 6.974353 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824828 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777033 4.309816 6.823146 4.539396 4.998116 22 C 6.662065 7.301165 1.373723 8.014510 8.566752 23 C 2.368814 2.386404 8.653966 1.387172 1.386311 24 C 7.921373 7.806377 1.470258 9.272544 9.174833 25 C 4.909010 4.344959 7.247175 5.582473 5.079242 26 C 9.131672 9.162790 2.511227 10.497563 10.528363 27 C 8.125596 7.591369 2.482171 9.426587 8.962062 28 C 10.328410 10.158286 3.780536 11.686691 11.536695 29 C 9.446794 8.760200 3.762194 10.730773 10.120544 30 C 10.475706 9.983818 4.273635 11.798675 11.357603 31 C 11.821395 11.201807 5.702373 13.129910 12.565846 32 H 2.737751 3.855378 4.307986 3.968570 4.822495 33 H 4.139715 4.492841 3.626023 5.471878 5.749542 34 H 2.893115 4.123380 4.791477 4.169902 5.118119 35 H 4.555164 3.846194 4.095797 5.573912 4.995637 36 H 3.354995 3.006758 5.346972 4.136711 3.847506 37 H 4.532972 4.634491 4.297234 5.494607 5.578276 38 H 4.023925 2.903510 4.935344 5.079332 4.224092 39 H 3.352392 1.084110 6.618390 3.867643 2.148590 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709079 4.802741 7.097828 4.399680 5.370531 43 H 7.580684 8.340833 2.220200 8.922208 9.592990 44 H 5.795694 4.895660 7.950372 6.365755 5.536673 45 H 9.252840 9.552673 2.745433 10.621685 10.892849 46 H 7.366198 6.634804 2.669534 8.621654 7.993196 47 H 11.257982 11.186910 4.656071 12.625299 12.564305 48 H 9.788244 8.844382 4.629661 11.017220 10.171136 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 5.076286 8.854080 0.000000 24 C 7.812922 2.538934 9.809072 0.000000 25 C 2.090476 7.665105 5.632904 7.936460 0.000000 26 C 8.854106 3.027680 11.109453 1.403571 9.051327 27 C 7.977982 3.776793 9.771480 1.403093 7.746660 28 C 9.890370 4.411200 12.214854 2.425722 9.873866 29 C 9.111389 4.959020 11.006289 2.426447 8.688100 30 C 10.011989 5.219550 12.173847 2.803581 9.712936 31 C 11.236866 6.624659 13.444653 4.232337 10.787712 32 H 4.950059 4.212256 4.841756 5.688400 6.038216 33 H 3.199775 3.826407 6.132547 4.651852 3.870960 34 H 2.647395 4.612489 5.109531 6.054400 4.137541 35 H 6.407852 4.868185 5.731296 4.899205 6.525044 36 H 6.153337 5.780615 4.319318 6.397736 6.581119 37 H 7.009285 4.632299 5.934585 5.357804 7.592442 38 H 3.677857 5.671844 5.127315 5.626456 3.140403 39 H 4.690072 7.285648 3.373301 7.430874 4.281885 40 H 5.052400 8.513983 2.162603 9.986609 6.332226 41 H 5.781118 9.439603 2.145292 9.847984 5.544019 42 H 1.081150 6.945815 5.172666 8.202910 3.150063 43 H 7.615144 1.080629 9.825361 2.948840 8.472387 44 H 3.136139 8.483313 6.223773 8.498389 1.081456 45 H 9.005890 2.731110 11.351979 2.165337 9.430361 46 H 7.377281 4.041460 8.868313 2.147003 7.039644 47 H 10.741252 5.070964 13.204111 3.408790 10.785230 48 H 9.438812 5.900828 11.160667 3.409767 8.789152 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141684 8.077184 7.520984 8.393962 33 H 5.726887 4.968837 6.830279 6.206256 7.042119 34 H 7.077984 6.518647 8.298421 7.825415 8.634219 35 H 6.239169 4.685513 7.179516 5.872937 7.027555 36 H 7.693935 6.363881 8.753244 7.604904 8.719578 37 H 6.520994 5.546200 7.618176 6.798555 7.744296 38 H 6.947222 5.287153 7.803129 6.362877 7.553265 39 H 8.816952 7.036631 9.704618 8.113045 9.396324 40 H 11.152711 10.249118 12.390744 11.580731 12.592622 41 H 11.227066 9.504576 12.162623 10.585356 11.875641 42 H 9.175462 8.528900 10.292015 9.718147 10.544374 43 H 2.920386 4.323120 4.256625 5.323694 5.300933 44 H 9.611882 8.158437 10.322163 8.977969 10.035331 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359752 3.254420 0.000000 34 H 9.995514 2.607707 1.779207 0.000000 35 H 8.269359 3.059454 4.260706 4.746758 0.000000 36 H 9.998970 2.497796 4.715416 4.528803 1.776171 37 H 9.053514 2.474964 4.853549 4.877972 1.774253 38 H 8.720725 4.034410 2.598004 3.460426 3.488485 39 H 10.545591 4.314898 4.529921 4.582021 3.542636 40 H 13.950597 4.493970 6.149612 4.651047 6.443965 41 H 13.021039 5.801974 6.602776 6.117937 5.556872 42 H 11.815375 4.914411 3.582835 2.547753 6.843735 43 H 6.635429 5.144818 4.667952 5.394801 5.924301 44 H 11.012791 6.969254 4.765678 5.189723 7.119832 45 H 4.581345 6.841920 5.913932 7.086147 6.709262 46 H 4.597525 5.574525 4.499411 6.023977 3.819583 47 H 2.675550 8.954862 7.709740 9.131208 8.201765 48 H 2.676029 8.049918 6.707852 8.356814 6.084847 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163710 4.706427 2.416178 0.000000 40 H 4.939750 6.139085 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772614 2.499322 4.300204 42 H 6.420308 7.186796 4.508975 5.358824 4.694171 43 H 6.815410 5.592011 6.667448 8.346789 9.353489 44 H 7.264910 8.338176 3.664637 4.667074 7.150656 45 H 8.008685 6.741378 7.463974 9.318891 11.187804 46 H 5.527908 4.924857 4.392530 6.023783 9.496665 47 H 9.741303 8.536262 8.827611 10.759996 13.291284 48 H 7.847299 7.205596 6.459369 8.091272 11.925101 41 42 43 44 45 41 H 0.000000 42 H 6.243157 0.000000 43 H 10.485035 7.610273 0.000000 44 H 5.812577 4.167134 9.292783 0.000000 45 H 11.663400 9.204482 2.256684 10.073536 0.000000 46 H 8.488652 7.991917 4.794807 7.426754 4.297771 47 H 13.212215 11.095307 4.704868 11.240288 2.452712 48 H 10.531478 10.134572 6.345767 8.960620 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739710 0.0624627 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9792973364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3036 2463. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000565 -0.000003044 -0.000002220 2 9 0.000000408 -0.000002181 -0.000000584 3 9 -0.000000299 0.000001468 0.000000260 4 8 -0.000000338 0.000001529 0.000000621 5 7 0.000000181 -0.000001015 0.000003061 6 7 0.000000193 -0.000000249 -0.000001420 7 7 -0.000000196 0.000000312 0.000003581 8 7 0.000000211 -0.000000943 0.000005215 9 7 -0.000000373 0.000002241 -0.000000578 10 6 0.000000013 0.000000033 0.000000148 11 6 0.000000049 -0.000000285 -0.000001545 12 6 0.000000185 -0.000001209 0.000001352 13 6 -0.000000101 0.000000480 0.000000142 14 6 -0.000000117 0.000001024 -0.000002717 15 6 0.000000211 -0.000001169 -0.000001547 16 6 0.000000113 -0.000000760 0.000000060 17 6 -0.000000328 0.000001992 0.000000551 18 6 0.000000101 -0.000001176 -0.000001628 19 6 0.000000167 -0.000000385 -0.000000034 20 6 -0.000000480 0.000002349 0.000000553 21 6 0.000000130 -0.000001736 0.000003955 22 6 0.000000654 -0.000002841 -0.000001965 23 6 -0.000000212 0.000001186 0.000000114 24 6 0.000000150 -0.000000508 -0.000001384 25 6 -0.000000305 0.000000394 0.000005294 26 6 0.000000330 -0.000001393 -0.000001686 27 6 -0.000000158 0.000001119 -0.000000929 28 6 0.000000174 -0.000000703 -0.000001493 29 6 -0.000000252 0.000001826 -0.000000689 30 6 -0.000000163 0.000000907 -0.000000979 31 6 -0.000000335 0.000001594 -0.000000707 32 1 0.000000266 -0.000001285 -0.000001983 33 1 0.000000209 -0.000001406 0.000001409 34 1 0.000000378 -0.000002444 0.000001028 35 1 -0.000000285 0.000002021 -0.000002398 36 1 -0.000000219 0.000001552 -0.000002734 37 1 -0.000000030 0.000000702 -0.000003968 38 1 -0.000000257 0.000001534 0.000001815 39 1 -0.000000534 0.000002890 0.000000787 40 1 0.000000215 -0.000001332 -0.000000383 41 1 -0.000000638 0.000003552 0.000000843 42 1 0.000000399 -0.000002912 0.000003635 43 1 0.000000702 -0.000003754 -0.000002166 44 1 -0.000000342 0.000001190 0.000006075 45 1 0.000000513 -0.000002637 -0.000002054 46 1 -0.000000299 0.000001799 -0.000000716 47 1 0.000000275 -0.000001387 -0.000001680 48 1 -0.000000529 0.000003059 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001650 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 0.000000049 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 3.68D-11 DEPred=-2.28D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.39058098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32343 0.67657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.958822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716874 2.570077 2 9 0 -3.569144 -1.124054 1.740370 3 9 0 -7.011473 -1.113606 -1.428652 4 8 0 -0.871651 0.275446 -1.264314 5 7 0 -2.122072 2.042586 0.714936 6 7 0 1.547888 -1.021100 0.236550 7 7 0 -1.813705 2.737689 -0.402146 8 7 0 -3.474253 3.765176 0.724609 9 7 0 8.648135 0.957583 -1.666384 10 6 0 -1.559277 -0.214784 -0.140718 11 6 0 -0.888223 -1.566556 0.262678 12 6 0 -1.431731 0.804092 1.016684 13 6 0 -3.037258 -0.461098 -0.474550 14 6 0 -0.806521 -2.523756 -0.929620 15 6 0 0.476516 -1.386714 0.873048 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518353 -0.256796 -1.770157 18 6 0 2.650207 -0.972063 1.061017 19 6 0 -5.304775 -1.125916 0.179648 20 6 0 -4.850676 -0.470454 -2.111018 21 6 0 -3.113235 2.666941 1.370256 22 6 0 2.403006 -1.318233 2.367223 23 6 0 -5.723121 -0.901918 -1.123832 24 6 0 3.945440 -0.566071 0.496039 25 6 0 -2.654865 3.758623 -0.352596 26 6 0 5.122843 -0.581205 1.259915 27 6 0 4.015317 -0.150163 -0.842172 28 6 0 6.332344 -0.190416 0.709811 29 6 0 5.219931 0.242357 -1.403898 30 6 0 6.388330 0.225262 -0.629191 31 6 0 7.633879 0.628818 -1.201117 32 1 0 -1.530539 -2.010857 1.029093 33 1 0 -0.372760 1.027413 1.169516 34 1 0 -1.852054 0.410573 1.942029 35 1 0 -0.151249 -2.114453 -1.699842 36 1 0 -1.797561 -2.688143 -1.360252 37 1 0 -0.407127 -3.488988 -0.607525 38 1 0 -1.065085 1.231415 -1.326219 39 1 0 -2.813440 0.072276 -2.525209 40 1 0 -5.990429 -1.464584 0.947111 41 1 0 -5.210733 -0.308467 -3.120717 42 1 0 -3.527656 2.296567 2.297598 43 1 0 3.086167 -1.357583 3.203586 44 1 0 -2.668038 4.520427 -1.120078 45 1 0 5.101835 -0.905839 2.294924 46 1 0 3.106838 -0.138686 -1.433654 47 1 0 7.236270 -0.206951 1.309254 48 1 0 5.262435 0.563441 -2.439304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081762 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334425 8.720327 3.128544 4.804542 7 N 5.937187 4.752368 6.550036 2.773705 1.351343 8 N 7.162650 4.994531 6.399294 4.786185 2.189932 9 N 9.353059 12.853057 15.797773 9.552658 11.083558 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089022 6.382710 2.819892 5.028590 15 C 1.750357 4.145914 7.838519 3.024673 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258191 9.978304 4.400787 5.655310 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965111 3.836207 6.109229 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143078 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637322 11.138140 5.197245 6.608155 25 C 7.079314 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722164 12.439994 6.560452 7.724640 27 C 4.975927 8.071062 11.084326 4.923596 6.700767 28 C 6.078851 9.998660 13.545581 7.484099 8.744339 29 C 6.293704 9.434052 12.306360 6.093271 7.850815 30 C 6.767360 10.324087 13.490234 7.287882 8.805469 31 C 8.192129 11.714633 14.750395 8.513102 10.042339 32 H 2.768076 2.334148 6.073402 3.304698 4.108407 33 H 3.279243 3.895068 7.443584 2.595741 2.072995 34 H 3.419289 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949541 6.938149 2.533827 5.195793 36 H 4.783439 3.898556 5.446900 3.106344 5.176051 37 H 3.817939 4.593896 7.066405 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937725 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872045 3.465959 6.136057 4.881241 2.131899 43 H 2.446990 6.818262 11.112132 6.188153 6.699275 44 H 8.012780 6.391738 7.120602 4.611689 3.131301 45 H 4.435237 8.691434 12.674400 7.053094 7.960804 46 H 4.906617 7.457487 10.165172 4.003568 6.059363 47 H 6.777927 10.852829 14.536723 8.520231 9.643246 48 H 7.117244 9.915347 12.429108 6.252244 8.165050 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687243 12.670900 0.000000 10 C 3.232174 2.974925 4.500667 10.387173 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431976 1.547241 13 C 4.673631 3.425575 4.414786 11.831379 1.535104 14 C 3.026742 5.382885 7.028793 10.102131 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930308 2.577881 17 C 5.502529 3.707320 4.733082 12.227383 2.548493 18 C 1.377410 5.985784 7.750072 6.865667 4.442679 19 C 6.853701 5.239609 5.250769 14.227878 3.868017 20 C 6.837829 4.736625 5.279762 13.581417 3.844575 21 C 6.050867 2.198907 1.324127 12.266740 3.605852 22 C 2.315013 6.473064 7.942380 7.775021 4.817370 23 C 7.398136 5.389908 5.500537 14.501211 4.333159 24 C 2.454107 6.699949 8.594405 5.395640 5.552546 25 C 6.391867 1.323749 1.353444 11.718774 4.127126 26 C 3.744474 7.867223 9.648193 4.833093 6.837160 27 C 2.830261 6.520031 8.595251 4.834193 5.618925 28 C 4.879040 8.727449 10.574321 3.510996 7.937359 29 C 4.215602 7.530088 9.619233 3.511841 6.911025 30 C 5.072752 8.581213 10.565714 2.592061 7.974754 31 C 6.467488 9.713008 11.701955 1.163303 9.292482 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959006 2.733402 4.160835 9.456413 2.160460 34 H 4.064227 3.303346 3.920077 11.116376 2.194224 35 H 2.798589 5.290657 7.175678 9.320283 2.832340 36 H 4.064583 5.509798 6.985933 11.067863 2.767950 37 H 3.259604 6.386873 7.987787 10.143517 3.502252 38 H 3.787307 1.919168 4.053385 9.723031 1.934201 39 H 5.276737 3.551238 4.963416 11.527751 2.709451 40 H 7.584708 6.076563 5.807843 15.066015 4.730801 41 H 7.580109 5.311261 5.864850 13.992362 4.714054 42 H 6.404372 3.228132 2.152663 12.874623 4.015817 43 H 3.358992 7.333574 8.684878 7.746747 5.836994 44 H 7.093869 2.103204 2.150176 11.876366 4.960920 45 H 4.108617 8.268868 9.891085 5.633875 7.126031 46 H 2.449196 5.792174 7.950409 5.653489 4.842531 47 H 5.845616 9.669635 11.438309 3.493412 8.914265 48 H 4.844464 7.677834 9.828081 3.495099 7.240504 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451844 5.913232 4.280112 2.220856 19 C 4.439256 4.407497 2.451854 4.839290 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941632 5.573365 7.050613 5.333495 3.584554 25 C 5.644211 3.478539 4.238766 6.574010 6.146726 26 C 6.172383 6.703779 8.343263 6.612482 4.731476 27 C 5.222219 5.834063 7.068992 5.375101 4.122397 28 C 7.364121 7.833523 9.448039 7.687367 5.979005 29 C 6.584770 7.100661 8.339048 6.647890 5.508026 30 C 7.546806 8.012323 9.451811 7.707998 6.309100 31 C 8.921244 9.334594 10.751232 9.014033 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187727 3.544570 1.090940 2.746535 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613989 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940813 6.407420 5.623993 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359824 6.873518 8.608869 6.922717 4.862772 46 H 4.569122 5.243243 6.226858 4.610530 3.714438 47 H 8.303688 8.731670 10.430337 8.664100 6.875783 48 H 7.047567 7.537482 8.590393 6.974393 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309820 6.823140 4.539402 4.998122 22 C 6.662065 7.301168 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806375 1.470258 9.272541 9.174832 25 C 4.909012 4.344960 7.247170 5.582475 5.079245 26 C 9.131677 9.162796 2.511226 10.497567 10.528368 27 C 8.125582 7.591358 2.482171 9.426576 8.962053 28 C 10.328412 10.158291 3.780536 11.686693 11.536700 29 C 9.446780 8.760189 3.762194 10.730761 10.120536 30 C 10.475699 9.983814 4.273635 11.798670 11.357601 31 C 11.821388 11.201803 5.702373 13.129904 12.565844 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626018 5.471877 5.749542 34 H 2.893114 4.123379 4.791473 4.169901 5.118118 35 H 4.555166 3.846196 4.095797 5.573914 4.995639 36 H 3.354998 3.006758 5.346972 4.136713 3.847506 37 H 4.532972 4.634490 4.297236 5.494607 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709086 4.802747 7.097822 4.399688 5.370538 43 H 7.580684 8.340835 2.220200 8.922208 9.592992 44 H 5.795696 4.895661 7.950368 6.365757 5.536675 45 H 9.252851 9.552684 2.745431 10.621693 10.892858 46 H 7.366175 6.634783 2.669534 8.621636 7.993180 47 H 11.257989 11.186919 4.656070 12.625305 12.564313 48 H 9.788223 8.844365 4.629661 11.017204 10.171122 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076292 8.854080 0.000000 24 C 7.812907 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632907 7.936447 0.000000 26 C 8.854129 3.027680 11.109457 1.403571 9.051355 27 C 7.977917 3.776791 9.771471 1.403093 7.746588 28 C 9.890381 4.411200 12.214857 2.425722 9.873882 29 C 9.111322 4.959018 11.006280 2.426447 8.688025 30 C 10.011959 5.219548 12.173843 2.803580 9.712905 31 C 11.236830 6.624657 13.444649 4.232337 10.787674 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199773 3.826413 6.132547 4.651840 3.870960 34 H 2.647395 4.612493 5.109530 6.054391 4.137541 35 H 6.407854 4.868183 5.731299 4.899208 6.525043 36 H 6.153340 5.780613 4.319319 6.397739 6.581119 37 H 7.009287 4.632295 5.934585 5.357811 7.592442 38 H 3.677857 5.671850 5.127316 5.626450 3.140402 39 H 4.690075 7.285651 3.373301 7.430874 4.281886 40 H 5.052406 8.513983 2.162603 9.986606 6.332228 41 H 5.781124 9.439605 2.145292 9.847984 5.544022 42 H 1.081150 6.945818 5.172674 8.202895 3.150063 43 H 7.615148 1.080629 9.825362 2.948839 8.472393 44 H 3.136139 8.483319 6.223775 8.498375 1.081456 45 H 9.005950 2.731112 11.351986 2.165336 9.430427 46 H 7.377178 4.041457 8.868298 2.147004 7.039526 47 H 10.741286 5.070965 13.204117 3.408789 10.785271 48 H 9.438713 5.900825 11.160654 3.409767 8.789038 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141688 8.077182 7.520988 8.393963 33 H 5.726908 4.968782 6.830290 6.206204 7.042097 34 H 7.078000 6.518607 8.298428 7.825375 8.634202 35 H 6.239155 4.685542 7.179507 5.872965 7.027564 36 H 7.693922 6.363906 8.753237 7.604928 8.719586 37 H 6.520973 5.546244 7.618164 6.798597 7.744311 38 H 6.947239 5.287111 7.803139 6.362837 7.553250 39 H 8.816960 7.036620 9.704624 8.113034 9.396322 40 H 11.152713 10.249107 12.390745 11.580720 12.592617 41 H 11.227071 9.504569 12.162628 10.585350 11.875641 42 H 9.175483 8.528839 10.292024 9.718083 10.544344 43 H 2.920387 4.323116 4.256625 5.323689 5.300930 44 H 9.611911 8.158362 10.322180 8.977889 10.035298 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359728 3.254420 0.000000 34 H 9.995495 2.607708 1.779207 0.000000 35 H 8.269370 3.059453 4.260704 4.746758 0.000000 36 H 9.998980 2.497796 4.715415 4.528804 1.776171 37 H 9.053532 2.474964 4.853549 4.877972 1.774253 38 H 8.720708 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314897 4.529922 4.582021 3.542637 40 H 13.950591 4.493969 6.149611 4.651046 6.443967 41 H 13.021038 5.801972 6.602777 6.117936 5.556875 42 H 11.815340 4.914416 3.582833 2.547754 6.843738 43 H 6.635426 5.144819 4.667957 5.394806 5.924299 44 H 11.012751 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841913 5.913984 7.086187 6.709232 46 H 4.597525 5.574532 4.499320 6.023913 3.819640 47 H 2.675550 8.954859 7.709768 9.131230 8.201747 48 H 2.676028 8.049924 6.707778 8.356758 6.084891 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358828 4.694180 43 H 6.815409 5.592008 6.667454 8.346792 9.353488 44 H 7.264908 8.338174 3.664635 4.667074 7.150658 45 H 8.008656 6.741330 7.464009 9.318904 11.187811 46 H 5.527952 4.924933 4.392455 6.023761 9.496648 47 H 9.741287 8.536236 8.827633 10.760006 13.291289 48 H 7.847337 7.205659 6.459308 8.091253 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485037 7.610276 0.000000 44 H 5.812579 4.167134 9.292790 0.000000 45 H 11.663408 9.204539 2.256691 10.073606 0.000000 46 H 8.488640 7.991822 4.794802 7.426631 4.297770 47 H 13.212223 11.095339 4.704869 11.240332 2.452713 48 H 10.531468 10.134480 6.345761 8.960497 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796311797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000003035 -0.000002168 2 9 0.000000417 -0.000002209 -0.000000459 3 9 -0.000000257 0.000001477 0.000000265 4 8 -0.000000300 0.000001463 0.000000628 5 7 0.000000085 -0.000000889 0.000003006 6 7 0.000000114 -0.000000223 -0.000001524 7 7 -0.000000199 0.000000379 0.000003755 8 7 -0.000000024 -0.000000979 0.000005403 9 7 -0.000000384 0.000002208 -0.000000574 10 6 -0.000000031 0.000000086 0.000000177 11 6 0.000000054 -0.000000325 -0.000001606 12 6 0.000000184 -0.000001265 0.000001400 13 6 -0.000000071 0.000000465 0.000000144 14 6 -0.000000109 0.000001049 -0.000002740 15 6 0.000000169 -0.000001143 -0.000001552 16 6 0.000000097 -0.000000704 -0.000000156 17 6 -0.000000333 0.000001985 0.000000584 18 6 0.000000217 -0.000001230 -0.000001547 19 6 0.000000111 -0.000000400 -0.000000069 20 6 -0.000000434 0.000002357 0.000000572 21 6 0.000000241 -0.000001829 0.000003977 22 6 0.000000537 -0.000002824 -0.000001926 23 6 -0.000000244 0.000001158 0.000000183 24 6 0.000000159 -0.000000494 -0.000001388 25 6 -0.000000076 0.000000306 0.000005081 26 6 0.000000319 -0.000001375 -0.000001646 27 6 -0.000000168 0.000001099 -0.000000962 28 6 0.000000164 -0.000000680 -0.000001443 29 6 -0.000000264 0.000001799 -0.000000730 30 6 -0.000000147 0.000000912 -0.000000982 31 6 -0.000000288 0.000001626 -0.000000736 32 1 0.000000278 -0.000001286 -0.000001975 33 1 0.000000208 -0.000001433 0.000001412 34 1 0.000000411 -0.000002403 0.000000984 35 1 -0.000000295 0.000002003 -0.000002389 36 1 -0.000000199 0.000001551 -0.000002721 37 1 -0.000000026 0.000000694 -0.000003971 38 1 -0.000000300 0.000001522 0.000001802 39 1 -0.000000543 0.000002904 0.000000790 40 1 0.000000230 -0.000001333 -0.000000385 41 1 -0.000000648 0.000003554 0.000000833 42 1 0.000000425 -0.000002868 0.000003579 43 1 0.000000695 -0.000003755 -0.000002189 44 1 -0.000000369 0.000001259 0.000006048 45 1 0.000000517 -0.000002607 -0.000002061 46 1 -0.000000308 0.000001771 -0.000000721 47 1 0.000000277 -0.000001371 -0.000001673 48 1 -0.000000527 0.000003033 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 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 0.000000107 RMS 0.000000019 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -3.41D-11 DEPred=-2.96D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.61668847D-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: 0.67237 0.32763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 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3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 -0.00000 0.00000 -0.00000 -3.13771 D102 0.00961 -0.00000 -0.00000 0.00000 -0.00000 0.00960 D103 0.00334 0.00000 -0.00000 0.00000 -0.00000 0.00334 D104 -3.13253 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D105 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.450596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716890 2.570071 2 9 0 -3.569141 -1.124053 1.740371 3 9 0 -7.011477 -1.113598 -1.428644 4 8 0 -0.871652 0.275444 -1.264318 5 7 0 -2.122065 2.042585 0.714935 6 7 0 1.547886 -1.021101 0.236548 7 7 0 -1.813701 2.737686 -0.402148 8 7 0 -3.474242 3.765178 0.724613 9 7 0 8.648132 0.957595 -1.666378 10 6 0 -1.559277 -0.214786 -0.140721 11 6 0 -0.888225 -1.566559 0.262673 12 6 0 -1.431727 0.804089 1.016681 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806523 -2.523757 -0.929627 15 6 0 0.476514 -1.386721 0.873043 16 6 0 -3.968856 -0.899541 0.467970 17 6 0 -3.518356 -0.256794 -1.770156 18 6 0 2.650206 -0.972068 1.061015 19 6 0 -5.304776 -1.125912 0.179652 20 6 0 -4.850680 -0.470450 -2.111014 21 6 0 -3.113225 2.666942 1.370259 22 6 0 2.403005 -1.318246 2.367219 23 6 0 -5.723124 -0.901912 -1.123826 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654858 3.758623 -0.352594 26 6 0 5.122837 -0.581185 1.259923 27 6 0 4.015319 -0.150180 -0.842176 28 6 0 6.332338 -0.190392 0.709820 29 6 0 5.219933 0.242343 -1.403901 30 6 0 6.388328 0.225268 -0.629187 31 6 0 7.633876 0.628828 -1.201111 32 1 0 -1.530541 -2.010860 1.029087 33 1 0 -0.372755 1.027408 1.169511 34 1 0 -1.852048 0.410570 1.942026 35 1 0 -0.151250 -2.114455 -1.699847 36 1 0 -1.797563 -2.688142 -1.360260 37 1 0 -0.407131 -3.488991 -0.607533 38 1 0 -1.065085 1.231413 -1.326222 39 1 0 -2.813444 0.072277 -2.525209 40 1 0 -5.990429 -1.464579 0.947117 41 1 0 -5.210740 -0.308461 -3.120712 42 1 0 -3.527644 2.296569 2.297602 43 1 0 3.086166 -1.357603 3.203581 44 1 0 -2.668032 4.520427 -1.120077 45 1 0 5.101826 -0.905803 2.294937 46 1 0 3.106844 -0.138719 -1.433663 47 1 0 7.236260 -0.206911 1.309269 48 1 0 5.262440 0.563413 -2.439311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081766 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334421 8.720328 3.128545 4.804537 7 N 5.937193 4.752367 6.550035 2.773704 1.351343 8 N 7.162653 4.994532 6.399296 4.786185 2.189932 9 N 9.353060 12.853052 15.797775 9.552657 11.083547 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678124 2.968164 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089024 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978303 4.400789 5.655305 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836208 6.109231 4.205343 1.342262 22 C 1.712383 6.008092 10.152976 5.143082 5.873797 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637317 11.138141 5.197246 6.608147 25 C 7.079318 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722156 12.439993 6.560449 7.724622 27 C 4.975927 8.071060 11.084329 4.923601 6.700769 28 C 6.078851 9.998652 13.545580 7.484096 8.744321 29 C 6.293704 9.434051 12.306363 6.093274 7.850814 30 C 6.767361 10.324082 13.490236 7.287881 8.805459 31 C 8.192129 11.714628 14.750396 8.513101 10.042328 32 H 2.768075 2.334147 6.073399 3.304698 4.108407 33 H 3.279249 3.895067 7.443584 2.595741 2.072995 34 H 3.419290 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949543 6.938154 2.533827 5.195793 36 H 4.783437 3.898560 5.446904 3.106341 5.176051 37 H 3.817935 4.593897 7.066406 3.849430 5.940391 38 H 5.212330 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872047 3.465961 6.136061 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188157 6.699276 44 H 8.012785 6.391738 7.120601 4.611688 3.131302 45 H 4.435238 8.691424 12.674397 7.053090 7.960779 46 H 4.906617 7.457489 10.165177 4.003578 6.059377 47 H 6.777928 10.852820 14.536721 8.520226 9.643222 48 H 7.117244 9.915347 12.429113 6.252249 8.165056 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687233 12.670885 0.000000 10 C 3.232172 2.974924 4.500668 10.387170 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580227 2.428534 3.609047 10.431966 1.547241 13 C 4.673631 3.425574 4.414788 11.831378 1.535104 14 C 3.026745 5.382883 7.028794 10.102134 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316390 4.697883 12.930305 2.577881 17 C 5.502530 3.707318 4.733083 12.227385 2.548493 18 C 1.377410 5.985782 7.750066 6.865667 4.442678 19 C 6.853700 5.239608 5.250771 14.227876 3.868017 20 C 6.837830 4.736624 5.279764 13.581419 3.844575 21 C 6.050861 2.198907 1.324127 12.266725 3.605853 22 C 2.315013 6.473066 7.942379 7.775022 4.817371 23 C 7.398136 5.389906 5.500539 14.501211 4.333159 24 C 2.454108 6.699944 8.594395 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718761 4.127126 26 C 3.744475 7.867206 9.648170 4.833092 6.837155 27 C 2.830260 6.520037 8.595254 4.834193 5.618926 28 C 4.879041 8.727432 10.574297 3.510996 7.937354 29 C 4.215601 7.530090 9.619232 3.511841 6.911026 30 C 5.072751 8.581204 10.565701 2.592061 7.974752 31 C 6.467488 9.712999 11.701940 1.163303 9.292479 32 H 3.329333 4.967626 6.101909 10.939956 2.143632 33 H 2.958999 2.733402 4.160834 9.456402 2.160460 34 H 4.064221 3.303346 3.920077 11.116366 2.194224 35 H 2.798591 5.290656 7.175679 9.320286 2.832341 36 H 4.064585 5.509796 6.985935 11.067865 2.767949 37 H 3.259608 6.386872 7.987787 10.143523 3.502252 38 H 3.787306 1.919167 4.053385 9.723027 1.934201 39 H 5.276740 3.551237 4.963418 11.527754 2.709451 40 H 7.584707 6.076562 5.807845 15.066013 4.730802 41 H 7.580111 5.311260 5.864852 13.992366 4.714054 42 H 6.404365 3.228132 2.152663 12.874607 4.015818 43 H 3.358992 7.333578 8.684879 7.746748 5.836996 44 H 7.093865 2.103204 2.150176 11.876354 4.960919 45 H 4.108619 8.268845 9.891053 5.633875 7.126024 46 H 2.449194 5.792192 7.950425 5.653488 4.842537 47 H 5.845617 9.669612 11.438277 3.493412 8.914258 48 H 4.844462 7.677843 9.828089 3.495099 7.240506 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451839 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586222 6.197324 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573358 7.050612 5.333498 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172384 6.703764 8.343260 6.612490 4.731477 27 C 5.222218 5.834063 7.068995 5.375098 4.122396 28 C 7.364122 7.833509 9.448035 7.687374 5.979006 29 C 6.584769 7.100659 8.339050 6.647889 5.508026 30 C 7.546806 8.012314 9.451810 7.708002 6.309100 31 C 8.921244 9.334585 10.751231 9.014036 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129725 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092490 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940816 6.407422 5.623991 43 H 4.948574 5.465052 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359827 6.873499 8.608864 6.922729 4.862774 46 H 4.569120 5.243253 6.226863 4.610521 3.714436 47 H 8.303690 8.731651 10.430332 8.664110 6.875784 48 H 7.047565 7.537485 8.590397 6.974388 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777040 4.309822 6.823134 4.539403 4.998124 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806377 1.470258 9.272539 9.174834 25 C 4.909012 4.344961 7.247167 5.582475 5.079245 26 C 9.131671 9.162795 2.511226 10.497562 10.528367 27 C 8.125582 7.591362 2.482171 9.426577 8.962058 28 C 10.328407 10.158290 3.780536 11.686689 11.536700 29 C 9.446780 8.760193 3.762194 10.730763 10.120541 30 C 10.475697 9.983816 4.273635 11.798669 11.357603 31 C 11.821385 11.201804 5.702373 13.129902 12.565846 32 H 2.737748 3.855375 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626012 5.471877 5.749543 34 H 2.893114 4.123379 4.791467 4.169900 5.118118 35 H 4.555169 3.846199 4.095798 5.573918 4.995644 36 H 3.355002 3.006758 5.346974 4.136718 3.847508 37 H 4.532973 4.634491 4.297239 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709089 4.802750 7.097814 4.399692 5.370542 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795695 4.895661 7.950365 6.365756 5.536674 45 H 9.252844 9.552682 2.745432 10.621687 10.892856 46 H 7.366179 6.634790 2.669534 8.621640 7.993187 47 H 11.257982 11.186917 4.656071 12.625299 12.564311 48 H 9.788226 8.844370 4.629661 11.017207 10.171129 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076294 8.854079 0.000000 24 C 7.812897 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632907 7.936440 0.000000 26 C 8.854107 3.027681 11.109455 1.403571 9.051335 27 C 7.977919 3.776792 9.771475 1.403093 7.746593 28 C 9.890358 4.411200 12.214855 2.425722 9.873861 29 C 9.111321 4.959019 11.006283 2.426447 8.688027 30 C 10.011946 5.219549 12.173844 2.803580 9.712894 31 C 11.236816 6.624658 13.444650 4.232337 10.787662 32 H 4.950063 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826414 6.132546 4.651831 3.870960 34 H 2.647395 4.612490 5.109530 6.054383 4.137541 35 H 6.407854 4.868182 5.731304 4.899211 6.525042 36 H 6.153342 5.780613 4.319323 6.397741 6.581118 37 H 7.009288 4.632294 5.934587 5.357816 7.592442 38 H 3.677857 5.671853 5.127317 5.626449 3.140401 39 H 4.690077 7.285654 3.373301 7.430876 4.281886 40 H 5.052407 8.513979 2.162603 9.986603 6.332228 41 H 5.781126 9.439606 2.145292 9.847987 5.544022 42 H 1.081150 6.945814 5.172677 8.202884 3.150063 43 H 7.615148 1.080629 9.825360 2.948840 8.472396 44 H 3.136140 8.483322 6.223774 8.498369 1.081456 45 H 9.005920 2.731112 11.351983 2.165336 9.430400 46 H 7.377192 4.041458 8.868303 2.147003 7.039544 47 H 10.741256 5.070965 13.204114 3.408790 10.785243 48 H 9.438719 5.900826 11.160659 3.409767 8.789048 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809162 6.141687 8.077184 7.520988 8.393964 33 H 5.726890 4.968782 6.830273 6.206202 7.042087 34 H 7.077984 6.518606 8.298413 7.825372 8.634192 35 H 6.239162 4.685539 7.179514 5.872963 7.027567 36 H 7.693930 6.363903 8.753243 7.604926 8.719589 37 H 6.520987 5.546240 7.618177 6.798596 7.744317 38 H 6.947232 5.287117 7.803131 6.362841 7.553247 39 H 8.816960 7.036626 9.704625 8.113039 9.396324 40 H 11.152708 10.249108 12.390740 11.580720 12.592614 41 H 11.227072 9.504575 12.162630 10.585356 11.875645 42 H 9.175460 8.528839 10.292000 9.718080 10.544329 43 H 2.920387 4.323118 4.256626 5.323691 5.300931 44 H 9.611892 8.158369 10.322160 8.977892 10.035288 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359716 3.254422 0.000000 34 H 9.995484 2.607709 1.779207 0.000000 35 H 8.269373 3.059453 4.260702 4.746757 0.000000 36 H 9.998983 2.497796 4.715414 4.528805 1.776171 37 H 9.053539 2.474963 4.853548 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488484 39 H 10.545591 4.314895 4.529922 4.582021 3.542640 40 H 13.950589 4.493968 6.149611 4.651046 6.443971 41 H 13.021042 5.801970 6.602777 6.117936 5.556879 42 H 11.815325 4.914418 3.582832 2.547754 6.843739 43 H 6.635427 5.144818 4.667960 5.394804 5.924297 44 H 11.012739 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913960 7.086166 6.709243 46 H 4.597524 5.574530 4.499330 6.023919 3.819629 47 H 2.675549 8.954861 7.709746 9.131211 8.201756 48 H 2.676028 8.049923 6.707780 8.356759 6.084885 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939759 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358831 4.694183 43 H 6.815408 5.592006 6.667459 8.346795 9.353483 44 H 7.264906 8.338174 3.664635 4.667074 7.150658 45 H 8.008668 6.741350 7.463999 9.318903 11.187805 46 H 5.527943 4.924920 4.392470 6.023770 9.496651 47 H 9.741296 8.536252 8.827622 10.760006 13.291282 48 H 7.847331 7.205652 6.459316 8.091261 11.925087 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485038 7.610272 0.000000 44 H 5.812578 4.167134 9.292795 0.000000 45 H 11.663408 9.204507 2.256689 10.073578 0.000000 46 H 8.488648 7.991833 4.794804 7.426652 4.297771 47 H 13.212224 11.095308 4.704869 11.240304 2.452713 48 H 10.531475 10.134484 6.345763 8.960509 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797446798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2015 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3410 485. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000589 -0.000003086 -0.000002089 2 9 0.000000388 -0.000002210 -0.000000483 3 9 -0.000000264 0.000001479 0.000000256 4 8 -0.000000287 0.000001453 0.000000627 5 7 0.000000089 -0.000000940 0.000002955 6 7 0.000000095 -0.000000291 -0.000001434 7 7 -0.000000151 0.000000421 0.000003806 8 7 0.000000028 -0.000000973 0.000005333 9 7 -0.000000416 0.000002201 -0.000000556 10 6 0.000000001 0.000000110 0.000000175 11 6 0.000000121 -0.000000389 -0.000001580 12 6 0.000000197 -0.000001271 0.000001357 13 6 -0.000000082 0.000000452 0.000000191 14 6 -0.000000124 0.000001061 -0.000002743 15 6 0.000000226 -0.000001007 -0.000001647 16 6 0.000000132 -0.000000697 -0.000000122 17 6 -0.000000366 0.000001990 0.000000538 18 6 0.000000263 -0.000001208 -0.000001626 19 6 0.000000061 -0.000000394 -0.000000126 20 6 -0.000000428 0.000002352 0.000000572 21 6 0.000000228 -0.000001744 0.000003939 22 6 0.000000538 -0.000002764 -0.000001993 23 6 -0.000000205 0.000001147 0.000000235 24 6 0.000000126 -0.000000511 -0.000001400 25 6 -0.000000181 0.000000283 0.000005158 26 6 0.000000227 -0.000001393 -0.000001684 27 6 -0.000000195 0.000001084 -0.000000871 28 6 0.000000141 -0.000000728 -0.000001369 29 6 -0.000000394 0.000001812 -0.000000748 30 6 -0.000000198 0.000000889 -0.000000939 31 6 -0.000000065 0.000001696 -0.000000848 32 1 0.000000284 -0.000001311 -0.000001966 33 1 0.000000223 -0.000001438 0.000001416 34 1 0.000000397 -0.000002397 0.000000984 35 1 -0.000000298 0.000001999 -0.000002383 36 1 -0.000000209 0.000001545 -0.000002728 37 1 -0.000000024 0.000000686 -0.000003978 38 1 -0.000000319 0.000001527 0.000001799 39 1 -0.000000529 0.000002915 0.000000788 40 1 0.000000247 -0.000001331 -0.000000379 41 1 -0.000000647 0.000003551 0.000000841 42 1 0.000000412 -0.000002873 0.000003602 43 1 0.000000718 -0.000003763 -0.000002165 44 1 -0.000000368 0.000001238 0.000006074 45 1 0.000000515 -0.000002631 -0.000002060 46 1 -0.000000292 0.000001792 -0.000000712 47 1 0.000000311 -0.000001391 -0.000001673 48 1 -0.000000517 0.000003059 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 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 0.000000022 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= -6.82D-12 DEPred=-3.45D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.14198586D-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: 0.42564 0.57436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 -0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 -0.00000 0.00000 -0.00000 2.20619 A48 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 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 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.056243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716875 2.570076 2 9 0 -3.569144 -1.124056 1.740369 3 9 0 -7.011473 -1.113605 -1.428653 4 8 0 -0.871651 0.275448 -1.264314 5 7 0 -2.122072 2.042586 0.714938 6 7 0 1.547888 -1.021099 0.236549 7 7 0 -1.813706 2.737689 -0.402143 8 7 0 -3.474254 3.765175 0.724613 9 7 0 8.648136 0.957579 -1.666385 10 6 0 -1.559277 -0.214784 -0.140718 11 6 0 -0.888223 -1.566555 0.262677 12 6 0 -1.431732 0.804092 1.016685 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806520 -2.523754 -0.929623 15 6 0 0.476516 -1.386714 0.873047 16 6 0 -3.968857 -0.899543 0.467968 17 6 0 -3.518353 -0.256794 -1.770157 18 6 0 2.650207 -0.972063 1.061017 19 6 0 -5.304775 -1.125917 0.179647 20 6 0 -4.850676 -0.470452 -2.111018 21 6 0 -3.113235 2.666940 1.370259 22 6 0 2.403006 -1.318234 2.367222 23 6 0 -5.723121 -0.901917 -1.123832 24 6 0 3.945441 -0.566071 0.496039 25 6 0 -2.654866 3.758623 -0.352592 26 6 0 5.122841 -0.581196 1.259918 27 6 0 4.015320 -0.150173 -0.842175 28 6 0 6.332343 -0.190407 0.709814 29 6 0 5.219934 0.242346 -1.403901 30 6 0 6.388331 0.225261 -0.629191 31 6 0 7.633880 0.628816 -1.201117 32 1 0 -1.530539 -2.010857 1.029091 33 1 0 -0.372760 1.027413 1.169517 34 1 0 -1.852054 0.410571 1.942029 35 1 0 -0.151249 -2.114450 -1.699843 36 1 0 -1.797560 -2.688141 -1.360255 37 1 0 -0.407126 -3.488986 -0.607529 38 1 0 -1.065085 1.231417 -1.326218 39 1 0 -2.813440 0.072279 -2.525208 40 1 0 -5.990429 -1.464586 0.947110 41 1 0 -5.210734 -0.308463 -3.120717 42 1 0 -3.527657 2.296565 2.297600 43 1 0 3.086167 -1.357586 3.203585 44 1 0 -2.668039 4.520428 -1.120074 45 1 0 5.101832 -0.905821 2.294930 46 1 0 3.106842 -0.138703 -1.433659 47 1 0 7.236267 -0.206935 1.309259 48 1 0 5.262439 0.563422 -2.439310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081761 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334425 8.720327 3.128545 4.804543 7 N 5.937187 4.752368 6.550036 2.773705 1.351343 8 N 7.162649 4.994531 6.399294 4.786185 2.189932 9 N 9.353060 12.853058 15.797774 9.552660 11.083561 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089022 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305550 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258190 9.978304 4.400787 5.655310 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965110 3.836207 6.109229 4.205342 1.342262 22 C 1.712383 6.008096 10.152978 5.143078 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637322 11.138141 5.197246 6.608155 25 C 7.079313 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722163 12.439994 6.560451 7.724636 27 C 4.975927 8.071063 11.084327 4.923600 6.700774 28 C 6.078851 9.998659 13.545580 7.484098 8.744336 29 C 6.293704 9.434054 12.306361 6.093274 7.850821 30 C 6.767360 10.324087 13.490235 7.287883 8.805471 31 C 8.192129 11.714634 14.750395 8.513103 10.042341 32 H 2.768076 2.334147 6.073401 3.304698 4.108406 33 H 3.279243 3.895068 7.443584 2.595741 2.072995 34 H 3.419288 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949541 6.938149 2.533827 5.195793 36 H 4.783439 3.898556 5.446900 3.106344 5.176051 37 H 3.817939 4.593896 7.066405 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937725 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872045 3.465959 6.136057 4.881241 2.131899 43 H 2.446990 6.818262 11.112132 6.188153 6.699275 44 H 8.012780 6.391738 7.120601 4.611688 3.131301 45 H 4.435237 8.691432 12.674399 7.053092 7.960796 46 H 4.906617 7.457490 10.165173 4.003574 6.059376 47 H 6.777928 10.852828 14.536723 8.520229 9.643240 48 H 7.117244 9.915350 12.429109 6.252248 8.165061 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687246 12.670904 0.000000 10 C 3.232174 2.974924 4.500667 10.387174 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580233 2.428534 3.609047 10.431978 1.547241 13 C 4.673632 3.425575 4.414786 11.831380 1.535104 14 C 3.026742 5.382884 7.028793 10.102130 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930308 2.577881 17 C 5.502529 3.707319 4.733081 12.227384 2.548493 18 C 1.377410 5.985785 7.750072 6.865667 4.442679 19 C 6.853701 5.239609 5.250769 14.227878 3.868017 20 C 6.837829 4.736625 5.279761 13.581417 3.844575 21 C 6.050868 2.198907 1.324127 12.266743 3.605852 22 C 2.315013 6.473064 7.942380 7.775022 4.817370 23 C 7.398136 5.389908 5.500537 14.501211 4.333159 24 C 2.454108 6.699950 8.594406 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718778 4.127126 26 C 3.744474 7.867218 9.648188 4.833093 6.837159 27 C 2.830261 6.520039 8.595260 4.834193 5.618927 28 C 4.879041 8.727445 10.574318 3.510996 7.937359 29 C 4.215601 7.530096 9.619241 3.511841 6.911027 30 C 5.072752 8.581215 10.565716 2.592061 7.974755 31 C 6.467488 9.713011 11.701958 1.163303 9.292483 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959007 2.733402 4.160835 9.456415 2.160460 34 H 4.064228 3.303346 3.920077 11.116378 2.194224 35 H 2.798589 5.290657 7.175678 9.320282 2.832340 36 H 4.064583 5.509798 6.985933 11.067861 2.767950 37 H 3.259603 6.386873 7.987787 10.143515 3.502252 38 H 3.787308 1.919167 4.053385 9.723033 1.934201 39 H 5.276738 3.551237 4.963415 11.527752 2.709451 40 H 7.584708 6.076563 5.807843 15.066016 4.730801 41 H 7.580109 5.311261 5.864849 13.992363 4.714054 42 H 6.404372 3.228132 2.152663 12.874626 4.015817 43 H 3.358992 7.333574 8.684878 7.746748 5.836994 44 H 7.093870 2.103204 2.150176 11.876370 4.960919 45 H 4.108618 8.268859 9.891074 5.633875 7.126029 46 H 2.449195 5.792188 7.950423 5.653489 4.842536 47 H 5.845616 9.669629 11.438301 3.493412 8.914263 48 H 4.844463 7.677846 9.828095 3.495099 7.240507 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451844 5.913232 4.280112 2.220857 19 C 4.439255 4.407497 2.451854 4.839290 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941633 5.573365 7.050613 5.333495 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172383 6.703776 8.343262 6.612484 4.731476 27 C 5.222219 5.834068 7.068994 5.375098 4.122396 28 C 7.364122 7.833521 9.448038 7.687368 5.979006 29 C 6.584770 7.100666 8.339050 6.647887 5.508026 30 C 7.546806 8.012324 9.451811 7.707998 6.309100 31 C 8.921244 9.334596 10.751233 9.014032 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187727 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940813 6.407420 5.623993 43 H 4.948574 5.465051 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359826 6.873512 8.608867 6.922722 4.862773 46 H 4.569121 5.243253 6.226861 4.610524 3.714437 47 H 8.303689 8.731665 10.430336 8.664103 6.875784 48 H 7.047566 7.537490 8.590396 6.974388 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777038 4.309820 6.823140 4.539401 4.998121 22 C 6.662065 7.301168 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806376 1.470258 9.272541 9.174833 25 C 4.909012 4.344960 7.247171 5.582475 5.079244 26 C 9.131676 9.162795 2.511226 10.497566 10.528367 27 C 8.125583 7.591359 2.482171 9.426577 8.962055 28 C 10.328411 10.158290 3.780536 11.686692 11.536699 29 C 9.446782 8.760191 3.762194 10.730763 10.120538 30 C 10.475700 9.983815 4.273635 11.798671 11.357601 31 C 11.821389 11.201804 5.702373 13.129905 12.565845 32 H 2.737750 3.855377 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626018 5.471877 5.749542 34 H 2.893114 4.123379 4.791473 4.169901 5.118118 35 H 4.555166 3.846196 4.095797 5.573914 4.995640 36 H 3.354998 3.006758 5.346972 4.136713 3.847506 37 H 4.532972 4.634490 4.297236 5.494607 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709086 4.802747 7.097822 4.399688 5.370538 43 H 7.580684 8.340835 2.220200 8.922207 9.592992 44 H 5.795696 4.895661 7.950368 6.365757 5.536674 45 H 9.252850 9.552683 2.745431 10.621692 10.892857 46 H 7.366178 6.634786 2.669534 8.621639 7.993183 47 H 11.257987 11.186918 4.656070 12.625304 12.564312 48 H 9.788226 8.844367 4.629661 11.017206 10.171125 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076291 8.854080 0.000000 24 C 7.812908 2.538933 9.809071 0.000000 25 C 2.090476 7.665112 5.632907 7.936447 0.000000 26 C 8.854124 3.027681 11.109457 1.403571 9.051350 27 C 7.977925 3.776791 9.771473 1.403093 7.746596 28 C 9.890378 4.411200 12.214857 2.425722 9.873878 29 C 9.111330 4.959019 11.006282 2.426447 8.688033 30 C 10.011961 5.219548 12.173844 2.803580 9.712907 31 C 11.236833 6.624658 13.444650 4.232337 10.787677 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199773 3.826413 6.132547 4.651841 3.870960 34 H 2.647395 4.612493 5.109530 6.054392 4.137541 35 H 6.407854 4.868183 5.731299 4.899208 6.525043 36 H 6.153340 5.780613 4.319320 6.397739 6.581119 37 H 7.009287 4.632295 5.934585 5.357810 7.592442 38 H 3.677857 5.671850 5.127317 5.626451 3.140401 39 H 4.690075 7.285651 3.373301 7.430874 4.281885 40 H 5.052406 8.513982 2.162603 9.986606 6.332229 41 H 5.781123 9.439605 2.145292 9.847985 5.544021 42 H 1.081150 6.945818 5.172674 8.202896 3.150063 43 H 7.615148 1.080629 9.825362 2.948839 8.472393 44 H 3.136140 8.483319 6.223774 8.498376 1.081456 45 H 9.005941 2.731112 11.351985 2.165336 9.430417 46 H 7.377191 4.041458 8.868300 2.147004 7.039541 47 H 10.741279 5.070965 13.204116 3.408790 10.785264 48 H 9.438725 5.900826 11.160656 3.409767 8.789051 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141687 8.077183 7.520988 8.393963 33 H 5.726904 4.968788 6.830287 6.206210 7.042099 34 H 7.077996 6.518611 8.298426 7.825379 8.634203 35 H 6.239157 4.685539 7.179509 5.872961 7.027563 36 H 7.693925 6.363903 8.753238 7.604925 8.719586 37 H 6.520977 5.546238 7.618166 6.798592 7.744310 38 H 6.947236 5.287116 7.803137 6.362842 7.553251 39 H 8.816959 7.036622 9.704624 8.113036 9.396322 40 H 11.152713 10.249108 12.390744 11.580721 12.592617 41 H 11.227071 9.504571 12.162628 10.585352 11.875641 42 H 9.175479 8.528846 10.292021 9.718090 10.544346 43 H 2.920388 4.323117 4.256625 5.323690 5.300931 44 H 9.611906 8.158371 10.322176 8.977898 10.035301 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359730 3.254420 0.000000 34 H 9.995496 2.607708 1.779207 0.000000 35 H 8.269369 3.059453 4.260704 4.746758 0.000000 36 H 9.998979 2.497796 4.715415 4.528804 1.776171 37 H 9.053531 2.474964 4.853548 4.877972 1.774253 38 H 8.720709 4.034410 2.598004 3.460426 3.488484 39 H 10.545589 4.314897 4.529922 4.582021 3.542637 40 H 13.950592 4.493969 6.149612 4.651046 6.443967 41 H 13.021039 5.801972 6.602776 6.117936 5.556875 42 H 11.815343 4.914416 3.582833 2.547754 6.843738 43 H 6.635427 5.144819 4.667957 5.394805 5.924299 44 H 11.012754 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841914 5.913976 7.086180 6.709237 46 H 4.597525 5.574531 4.499332 6.023921 3.819632 47 H 2.675550 8.954860 7.709763 9.131226 8.201750 48 H 2.676028 8.049923 6.707786 8.356764 6.084885 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939754 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358828 4.694180 43 H 6.815409 5.592008 6.667454 8.346793 9.353487 44 H 7.264908 8.338174 3.664635 4.667073 7.150658 45 H 8.008661 6.741337 7.464005 9.318903 11.187810 46 H 5.527946 4.924923 4.392465 6.023764 9.496650 47 H 9.741290 8.536240 8.827630 10.760006 13.291288 48 H 7.847332 7.205651 6.459316 8.091256 11.925087 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485037 7.610275 0.000000 44 H 5.812578 4.167134 9.292790 0.000000 45 H 11.663408 9.204529 2.256690 10.073595 0.000000 46 H 8.488642 7.991834 4.794803 7.426647 4.297770 47 H 13.212223 11.095332 4.704870 11.240325 2.452713 48 H 10.531470 10.134491 6.345762 8.960512 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795884485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3452 3156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1305 818. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000584 -0.000003079 -0.000002122 2 9 0.000000402 -0.000002203 -0.000000500 3 9 -0.000000266 0.000001480 0.000000261 4 8 -0.000000278 0.000001465 0.000000615 5 7 0.000000124 -0.000000977 0.000002989 6 7 0.000000106 -0.000000243 -0.000001438 7 7 -0.000000193 0.000000396 0.000003766 8 7 0.000000064 -0.000000962 0.000005303 9 7 -0.000000365 0.000002224 -0.000000579 10 6 -0.000000010 0.000000086 0.000000181 11 6 0.000000096 -0.000000346 -0.000001566 12 6 0.000000185 -0.000001269 0.000001374 13 6 -0.000000090 0.000000455 0.000000186 14 6 -0.000000117 0.000001054 -0.000002738 15 6 0.000000223 -0.000001074 -0.000001620 16 6 0.000000115 -0.000000709 -0.000000102 17 6 -0.000000359 0.000001986 0.000000547 18 6 0.000000235 -0.000001216 -0.000001622 19 6 0.000000095 -0.000000390 -0.000000101 20 6 -0.000000439 0.000002353 0.000000568 21 6 0.000000224 -0.000001750 0.000003944 22 6 0.000000551 -0.000002787 -0.000001991 23 6 -0.000000217 0.000001158 0.000000213 24 6 0.000000122 -0.000000508 -0.000001410 25 6 -0.000000199 0.000000333 0.000005171 26 6 0.000000284 -0.000001382 -0.000001679 27 6 -0.000000163 0.000001098 -0.000000916 28 6 0.000000166 -0.000000685 -0.000001471 29 6 -0.000000294 0.000001803 -0.000000695 30 6 -0.000000140 0.000000913 -0.000000971 31 6 -0.000000307 0.000001614 -0.000000734 32 1 0.000000277 -0.000001297 -0.000001976 33 1 0.000000218 -0.000001434 0.000001412 34 1 0.000000401 -0.000002402 0.000000984 35 1 -0.000000293 0.000002003 -0.000002389 36 1 -0.000000210 0.000001547 -0.000002728 37 1 -0.000000026 0.000000689 -0.000003974 38 1 -0.000000309 0.000001526 0.000001807 39 1 -0.000000530 0.000002907 0.000000783 40 1 0.000000237 -0.000001328 -0.000000382 41 1 -0.000000647 0.000003552 0.000000836 42 1 0.000000418 -0.000002877 0.000003608 43 1 0.000000720 -0.000003764 -0.000002161 44 1 -0.000000365 0.000001225 0.000006076 45 1 0.000000510 -0.000002615 -0.000002044 46 1 -0.000000293 0.000001769 -0.000000714 47 1 0.000000279 -0.000001371 -0.000001668 48 1 -0.000000527 0.000003035 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 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 0.000000038 RMS 0.000000010 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.91D-11 DEPred=-3.06D-12 R=-9.52D+00 Trust test=-9.52D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.50011634D-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: 0.73735 0.26265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 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3.14012 D116 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.247331D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716891 2.570072 2 9 0 -3.569141 -1.124051 1.740372 3 9 0 -7.011478 -1.113598 -1.428641 4 8 0 -0.871652 0.275440 -1.264320 5 7 0 -2.122063 2.042585 0.714932 6 7 0 1.547886 -1.021102 0.236548 7 7 0 -1.813699 2.737685 -0.402152 8 7 0 -3.474238 3.765180 0.724608 9 7 0 8.648130 0.957602 -1.666375 10 6 0 -1.559276 -0.214788 -0.140721 11 6 0 -0.888225 -1.566560 0.262674 12 6 0 -1.431726 0.804090 1.016679 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806524 -2.523760 -0.929625 15 6 0 0.476514 -1.386722 0.873044 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518356 -0.256797 -1.770155 18 6 0 2.650205 -0.972069 1.061016 19 6 0 -5.304776 -1.125911 0.179654 20 6 0 -4.850681 -0.470452 -2.111013 21 6 0 -3.113221 2.666945 1.370255 22 6 0 2.403005 -1.318248 2.367220 23 6 0 -5.723125 -0.901913 -1.123825 24 6 0 3.945438 -0.566072 0.496040 25 6 0 -2.654855 3.758622 -0.352600 26 6 0 5.122838 -0.581196 1.259920 27 6 0 4.015316 -0.150168 -0.842172 28 6 0 6.332339 -0.190401 0.709818 29 6 0 5.219930 0.242357 -1.403896 30 6 0 6.388326 0.225272 -0.629186 31 6 0 7.633874 0.628833 -1.201109 32 1 0 -1.530541 -2.010860 1.029089 33 1 0 -0.372754 1.027408 1.169508 34 1 0 -1.852047 0.410572 1.942025 35 1 0 -0.151250 -2.114459 -1.699845 36 1 0 -1.797564 -2.688145 -1.360257 37 1 0 -0.407132 -3.488993 -0.607529 38 1 0 -1.065084 1.231409 -1.326225 39 1 0 -2.813444 0.072272 -2.525209 40 1 0 -5.990429 -1.464576 0.947119 41 1 0 -5.210740 -0.308465 -3.120712 42 1 0 -3.527641 2.296573 2.297599 43 1 0 3.086166 -1.357604 3.203582 44 1 0 -2.668028 4.520425 -1.120084 45 1 0 5.101829 -0.905825 2.294930 46 1 0 3.106839 -0.138698 -1.433656 47 1 0 7.236263 -0.206929 1.309264 48 1 0 5.262435 0.563437 -2.439304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081768 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720328 3.128544 4.804535 7 N 5.937195 4.752367 6.550035 2.773704 1.351343 8 N 7.162655 4.994533 6.399298 4.786186 2.189932 9 N 9.353060 12.853051 15.797775 9.552656 11.083540 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024675 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143083 5.873798 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637316 11.138141 5.197246 6.608144 25 C 7.079321 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722157 12.439993 6.560451 7.724625 27 C 4.975927 8.071058 11.084328 4.923597 6.700758 28 C 6.078851 9.998652 13.545580 7.484097 8.744322 29 C 6.293704 9.434048 12.306362 6.093270 7.850803 30 C 6.767360 10.324080 13.490235 7.287880 8.805454 31 C 8.192129 11.714626 14.750396 8.513099 10.042322 32 H 2.768075 2.334148 6.073399 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949543 6.938155 2.533826 5.195793 36 H 4.783436 3.898561 5.446905 3.106340 5.176052 37 H 3.817933 4.593898 7.066407 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872049 3.465962 6.136062 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188158 6.699277 44 H 8.012788 6.391738 7.120602 4.611688 3.131302 45 H 4.435237 8.691426 12.674398 7.053094 7.960788 46 H 4.906617 7.457485 10.165175 4.003570 6.059360 47 H 6.777928 10.852821 14.536722 8.520229 9.643226 48 H 7.117244 9.915343 12.429111 6.252243 8.165041 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687226 12.670876 0.000000 10 C 3.232171 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580225 2.428534 3.609047 10.431962 1.547241 13 C 4.673630 3.425574 4.414789 11.831377 1.535104 14 C 3.026745 5.382883 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697884 12.930304 2.577881 17 C 5.502529 3.707319 4.733085 12.227384 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853700 5.239608 5.250772 14.227875 3.868017 20 C 6.837830 4.736624 5.279765 13.581418 3.844575 21 C 6.050859 2.198907 1.324127 12.266717 3.605853 22 C 2.315013 6.473068 7.942380 7.775022 4.817371 23 C 7.398136 5.389906 5.500541 14.501211 4.333159 24 C 2.454108 6.699941 8.594392 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718753 4.127126 26 C 3.744474 7.867210 9.648174 4.833093 6.837156 27 C 2.830261 6.520025 8.595241 4.834193 5.618923 28 C 4.879041 8.727434 10.574299 3.510996 7.937355 29 C 4.215601 7.530078 9.619218 3.511841 6.911022 30 C 5.072751 8.581199 10.565694 2.592061 7.974750 31 C 6.467488 9.712993 11.701933 1.163303 9.292478 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958997 2.733403 4.160834 9.456397 2.160460 34 H 4.064220 3.303346 3.920077 11.116362 2.194224 35 H 2.798591 5.290655 7.175679 9.320288 2.832341 36 H 4.064585 5.509796 6.985936 11.067867 2.767949 37 H 3.259609 6.386871 7.987788 10.143526 3.502252 38 H 3.787305 1.919167 4.053385 9.723024 1.934201 39 H 5.276739 3.551237 4.963419 11.527753 2.709451 40 H 7.584707 6.076562 5.807846 15.066012 4.730802 41 H 7.580110 5.311260 5.864853 13.992366 4.714054 42 H 6.404363 3.228132 2.152663 12.874600 4.015819 43 H 3.358992 7.333579 8.684879 7.746748 5.836996 44 H 7.093864 2.103204 2.150176 11.876345 4.960919 45 H 4.108618 8.268854 9.891063 5.633875 7.126027 46 H 2.449195 5.792173 7.950405 5.653489 4.842531 47 H 5.845616 9.669617 11.438282 3.493412 8.914260 48 H 4.844463 7.677825 9.828069 3.495099 7.240501 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439256 4.407497 2.451854 4.839293 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180837 6.531313 24 C 4.941633 5.573356 7.050612 5.333498 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703767 8.343260 6.612488 4.731477 27 C 5.222219 5.834055 7.068992 5.375103 4.122396 28 C 7.364122 7.833510 9.448035 7.687373 5.979006 29 C 6.584770 7.100651 8.339047 6.647893 5.508026 30 C 7.546806 8.012310 9.451808 7.708003 6.309100 31 C 8.921244 9.334581 10.751230 9.014038 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236720 3.129725 35 H 2.166750 4.187726 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359826 6.873505 8.608866 6.922724 4.862773 46 H 4.569121 5.243240 6.226859 4.610529 3.714437 47 H 8.303689 8.731655 10.430333 8.664107 6.875784 48 H 7.047566 7.537474 8.590393 6.974394 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309823 6.823132 4.539405 4.998125 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272539 9.174834 25 C 4.909013 4.344961 7.247166 5.582476 5.079246 26 C 9.131672 9.162796 2.511226 10.497563 10.528368 27 C 8.125580 7.591360 2.482171 9.426575 8.962056 28 C 10.328407 10.158291 3.780536 11.686689 11.536700 29 C 9.446778 8.760191 3.762194 10.730761 10.120539 30 C 10.475696 9.983815 4.273635 11.798668 11.357602 31 C 11.821384 11.201804 5.702373 13.129902 12.565846 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995644 36 H 3.355002 3.006758 5.346974 4.136719 3.847508 37 H 4.532974 4.634491 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802751 7.097812 4.399693 5.370543 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795696 4.895662 7.950364 6.365757 5.536675 45 H 9.252846 9.552683 2.745432 10.621689 10.892858 46 H 7.366175 6.634786 2.669534 8.621637 7.993184 47 H 11.257983 11.186918 4.656070 12.625300 12.564313 48 H 9.788222 8.844367 4.629661 11.017204 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812894 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936437 0.000000 26 C 8.854110 3.027681 11.109456 1.403571 9.051339 27 C 7.977907 3.776791 9.771473 1.403093 7.746580 28 C 9.890360 4.411200 12.214856 2.425722 9.873863 29 C 9.111309 4.959019 11.006282 2.426447 8.688013 30 C 10.011940 5.219548 12.173843 2.803580 9.712888 31 C 11.236809 6.624658 13.444649 4.232337 10.787655 32 H 4.950064 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826414 6.132547 4.651829 3.870960 34 H 2.647395 4.612491 5.109530 6.054381 4.137541 35 H 6.407855 4.868181 5.731305 4.899211 6.525042 36 H 6.153343 5.780612 4.319324 6.397742 6.581118 37 H 7.009288 4.632293 5.934587 5.357817 7.592442 38 H 3.677857 5.671854 5.127316 5.626448 3.140401 39 H 4.690078 7.285654 3.373301 7.430876 4.281887 40 H 5.052409 8.513979 2.162603 9.986603 6.332229 41 H 5.781127 9.439607 2.145292 9.847987 5.544023 42 H 1.081150 6.945814 5.172679 8.202881 3.150063 43 H 7.615148 1.080629 9.825360 2.948839 8.472397 44 H 3.136140 8.483323 6.223775 8.498366 1.081456 45 H 9.005930 2.731112 11.351984 2.165336 9.430410 46 H 7.377174 4.041458 8.868301 2.147003 7.039524 47 H 10.741261 5.070965 13.204115 3.408790 10.785249 48 H 9.438702 5.900826 11.160657 3.409767 8.789028 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141688 8.077183 7.520988 8.393964 33 H 5.726893 4.968772 6.830274 6.206192 7.042082 34 H 7.077986 6.518599 8.298414 7.825365 8.634189 35 H 6.239160 4.685544 7.179513 5.872967 7.027568 36 H 7.693927 6.363907 8.753242 7.604930 8.719590 37 H 6.520983 5.546247 7.618174 6.798603 7.744320 38 H 6.947234 5.287110 7.803133 6.362834 7.553245 39 H 8.816961 7.036623 9.704625 8.113037 9.396324 40 H 11.152709 10.249106 12.390741 11.580719 12.592614 41 H 11.227072 9.504574 12.162630 10.585355 11.875644 42 H 9.175463 8.528828 10.292001 9.718069 10.544324 43 H 2.920387 4.323117 4.256625 5.323690 5.300931 44 H 9.611896 8.158355 10.322162 8.977878 10.035282 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359712 3.254422 0.000000 34 H 9.995481 2.607710 1.779207 0.000000 35 H 8.269375 3.059453 4.260701 4.746757 0.000000 36 H 9.998985 2.497797 4.715414 4.528805 1.776171 37 H 9.053542 2.474963 4.853547 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460426 3.488483 39 H 10.545590 4.314895 4.529922 4.582021 3.542640 40 H 13.950588 4.493968 6.149611 4.651046 6.443972 41 H 13.021042 5.801970 6.602777 6.117936 5.556880 42 H 11.815318 4.914419 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667961 5.394804 5.924297 44 H 11.012731 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841915 5.913968 7.086172 6.709238 46 H 4.597525 5.574531 4.499315 6.023908 3.819638 47 H 2.675549 8.954860 7.709750 9.131214 8.201753 48 H 2.676029 8.049924 6.707767 8.356749 6.084892 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358832 4.694185 43 H 6.815408 5.592005 6.667460 8.346796 9.353483 44 H 7.264906 8.338174 3.664635 4.667074 7.150658 45 H 8.008663 6.741342 7.464004 9.318905 11.187806 46 H 5.527950 4.924932 4.392457 6.023766 9.496649 47 H 9.741293 8.536248 8.827626 10.760007 13.291283 48 H 7.847337 7.205663 6.459305 8.091257 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812579 4.167134 9.292796 0.000000 45 H 11.663409 9.204516 2.256690 10.073589 0.000000 46 H 8.488645 7.991817 4.794803 7.426631 4.297770 47 H 13.212225 11.095312 4.704870 11.240311 2.452713 48 H 10.531473 10.134468 6.345762 8.960487 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797862411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2825 2633. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000585 -0.000003069 -0.000002084 2 9 0.000000397 -0.000002210 -0.000000492 3 9 -0.000000261 0.000001475 0.000000252 4 8 -0.000000266 0.000001461 0.000000631 5 7 0.000000129 -0.000000933 0.000002927 6 7 0.000000051 -0.000000288 -0.000001417 7 7 -0.000000156 0.000000425 0.000003794 8 7 0.000000039 -0.000000979 0.000005301 9 7 -0.000000337 0.000002225 -0.000000592 10 6 -0.000000010 0.000000116 0.000000152 11 6 0.000000127 -0.000000388 -0.000001566 12 6 0.000000194 -0.000001278 0.000001359 13 6 -0.000000076 0.000000454 0.000000215 14 6 -0.000000128 0.000001062 -0.000002735 15 6 0.000000242 -0.000001028 -0.000001687 16 6 0.000000136 -0.000000704 -0.000000101 17 6 -0.000000387 0.000001993 0.000000508 18 6 0.000000261 -0.000001221 -0.000001628 19 6 0.000000054 -0.000000397 -0.000000138 20 6 -0.000000429 0.000002354 0.000000576 21 6 0.000000187 -0.000001749 0.000003969 22 6 0.000000535 -0.000002769 -0.000001971 23 6 -0.000000199 0.000001153 0.000000231 24 6 0.000000118 -0.000000501 -0.000001402 25 6 -0.000000178 0.000000287 0.000005177 26 6 0.000000314 -0.000001375 -0.000001669 27 6 -0.000000150 0.000001109 -0.000000938 28 6 0.000000167 -0.000000660 -0.000001560 29 6 -0.000000212 0.000001803 -0.000000653 30 6 -0.000000069 0.000000925 -0.000001004 31 6 -0.000000473 0.000001567 -0.000000662 32 1 0.000000272 -0.000001302 -0.000001972 33 1 0.000000223 -0.000001436 0.000001414 34 1 0.000000389 -0.000002405 0.000001005 35 1 -0.000000294 0.000002002 -0.000002391 36 1 -0.000000210 0.000001546 -0.000002726 37 1 -0.000000026 0.000000691 -0.000003978 38 1 -0.000000319 0.000001522 0.000001802 39 1 -0.000000533 0.000002916 0.000000793 40 1 0.000000250 -0.000001334 -0.000000375 41 1 -0.000000644 0.000003552 0.000000847 42 1 0.000000408 -0.000002881 0.000003607 43 1 0.000000721 -0.000003761 -0.000002160 44 1 -0.000000365 0.000001234 0.000006078 45 1 0.000000507 -0.000002621 -0.000002045 46 1 -0.000000304 0.000001777 -0.000000715 47 1 0.000000264 -0.000001388 -0.000001666 48 1 -0.000000542 0.000003029 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001649 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 0.000000021 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 Trust test= 0.00D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.68439976D-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= 5.38259591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 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2.08305 A40 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 0.00000 -0.00000 -0.00000 1.10345 D12 -3.12112 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 -0.00000 0.00000 -0.00001 -0.00001 2.12439 D14 -2.07224 -0.00000 0.00000 -0.00001 -0.00001 -2.07225 D15 -0.01364 -0.00000 0.00000 -0.00001 -0.00001 -0.01364 D16 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11441 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00001 -0.00001 -0.92029 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00001 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D34 -0.82067 -0.00000 0.00000 -0.00001 -0.00001 -0.82068 D35 1.22749 -0.00000 0.00000 -0.00001 -0.00001 1.22748 D36 1.17589 -0.00000 0.00000 -0.00001 -0.00001 1.17588 D37 -2.93748 -0.00000 0.00000 -0.00001 -0.00001 -2.93749 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00001 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 -0.00002 -0.00002 1.93366 D64 -1.23942 -0.00000 0.00000 -0.00002 -0.00002 -1.23943 D65 -2.16756 -0.00000 0.00000 -0.00002 -0.00002 -2.16757 D66 0.94253 -0.00000 0.00000 -0.00002 -0.00002 0.94251 D67 -0.10430 -0.00000 0.00000 -0.00002 -0.00002 -0.10431 D68 3.00579 -0.00000 0.00000 -0.00002 -0.00002 3.00577 D69 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06630 0.00000 0.00000 0.00001 0.00001 -3.06629 D90 0.07584 0.00000 0.00000 0.00001 0.00001 0.07585 D91 0.07833 0.00000 0.00000 0.00001 0.00001 0.07834 D92 -3.06271 -0.00000 0.00000 0.00001 0.00001 -3.06271 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D102 0.00961 -0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D104 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D105 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.205571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716852 2.570083 2 9 0 -3.569148 -1.124064 1.740365 3 9 0 -7.011465 -1.113616 -1.428670 4 8 0 -0.871649 0.275458 -1.264304 5 7 0 -2.122084 2.042587 0.714946 6 7 0 1.547891 -1.021096 0.236551 7 7 0 -1.813714 2.737696 -0.402131 8 7 0 -3.474274 3.765170 0.724618 9 7 0 8.648143 0.957550 -1.666399 10 6 0 -1.559278 -0.214778 -0.140712 11 6 0 -0.888221 -1.566549 0.262681 12 6 0 -1.431740 0.804095 1.016693 13 6 0 -3.037257 -0.461096 -0.474550 14 6 0 -0.806516 -2.523747 -0.929619 15 6 0 0.476518 -1.386704 0.873051 16 6 0 -3.968857 -0.899548 0.467963 17 6 0 -3.518348 -0.256790 -1.770158 18 6 0 2.650210 -0.972055 1.061018 19 6 0 -5.304774 -1.125926 0.179636 20 6 0 -4.850669 -0.470452 -2.111025 21 6 0 -3.113255 2.666935 1.370262 22 6 0 2.403008 -1.318214 2.367227 23 6 0 -5.723116 -0.901924 -1.123844 24 6 0 3.945444 -0.566070 0.496037 25 6 0 -2.654879 3.758625 -0.352582 26 6 0 5.122846 -0.581199 1.259914 27 6 0 4.015323 -0.150176 -0.842178 28 6 0 6.332349 -0.190417 0.709807 29 6 0 5.219939 0.242335 -1.403908 30 6 0 6.388337 0.225246 -0.629200 31 6 0 7.633887 0.628793 -1.201128 32 1 0 -1.530535 -2.010852 1.029095 33 1 0 -0.372771 1.027419 1.169530 34 1 0 -1.852065 0.410571 1.942035 35 1 0 -0.151246 -2.114440 -1.699840 36 1 0 -1.797556 -2.688136 -1.360250 37 1 0 -0.407118 -3.488978 -0.607526 38 1 0 -1.065086 1.231427 -1.326207 39 1 0 -2.813434 0.072288 -2.525206 40 1 0 -5.990429 -1.464601 0.947095 41 1 0 -5.210724 -0.308461 -3.120724 42 1 0 -3.527680 2.296555 2.297601 43 1 0 3.086169 -1.357560 3.203590 44 1 0 -2.668051 4.520432 -1.120061 45 1 0 5.101837 -0.905822 2.294927 46 1 0 3.106845 -0.138703 -1.433661 47 1 0 7.236274 -0.206949 1.309251 48 1 0 5.262444 0.563408 -2.439317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437962 0.000000 3 F 8.751880 4.678936 0.000000 4 O 4.615388 4.273546 6.297133 0.000000 5 N 5.081752 3.629484 6.201835 2.933217 0.000000 6 N 2.562413 5.334430 8.720327 3.128545 4.804553 7 N 5.937176 4.752370 6.550039 2.773705 1.351343 8 N 7.162641 4.994532 6.399291 4.786184 2.189932 9 N 9.353059 12.853068 15.797772 9.552663 11.083587 10 C 3.864937 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678112 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419935 2.919054 14 C 3.914328 4.089017 6.382705 2.819895 5.028590 15 C 1.750357 4.145917 7.838520 3.024670 4.305551 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260103 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258197 9.978304 4.400784 5.655318 19 C 6.536406 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663331 21 C 5.965103 3.836207 6.109225 4.205341 1.342262 22 C 1.712383 6.008103 10.152980 5.143072 5.873796 23 C 7.497425 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637330 11.138140 5.197245 6.608170 25 C 7.079302 5.390451 6.623937 4.017910 2.090041 26 C 4.703976 8.722172 12.439994 6.560450 7.724652 27 C 4.975927 8.071071 11.084325 4.923601 6.700792 28 C 6.078851 9.998669 13.545581 7.484099 8.744356 29 C 6.293704 9.434062 12.306359 6.093277 7.850844 30 C 6.767360 10.324096 13.490233 7.287885 8.805494 31 C 8.192129 11.714643 14.750393 8.513106 10.042366 32 H 2.768078 2.334147 6.073405 3.304698 4.108405 33 H 3.279230 3.895068 7.443584 2.595742 2.072995 34 H 3.419283 2.311741 6.348560 3.355605 2.059644 35 H 4.382088 4.949536 6.938140 2.533829 5.195794 36 H 4.783443 3.898548 5.446894 3.106349 5.176051 37 H 3.817947 4.593892 7.066401 3.849432 5.940391 38 H 5.212315 4.606791 6.392899 0.977305 2.437526 39 H 6.470052 4.494158 4.498025 2.324151 3.854689 40 H 6.937730 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457059 42 H 5.872040 3.465957 6.136050 4.881240 2.131899 43 H 2.446990 6.818268 11.112135 6.188145 6.699272 44 H 8.012768 6.391740 7.120603 4.611688 3.131301 45 H 4.435237 8.691441 12.674401 7.053090 7.960809 46 H 4.906617 7.457496 10.165170 4.003576 6.059393 47 H 6.777928 10.852838 14.536723 8.520230 9.643260 48 H 7.117244 9.915357 12.429106 6.252253 8.165084 6 7 8 9 10 6 N 0.000000 7 N 5.082993 0.000000 8 N 6.954760 2.254490 0.000000 9 N 7.612480 10.687270 12.670939 0.000000 10 C 3.232178 2.974925 4.500666 10.387181 0.000000 11 C 2.496566 4.452531 5.943760 10.051600 1.562155 12 C 3.580244 2.428534 3.609047 10.431999 1.547241 13 C 4.673633 3.425576 4.414783 11.831384 1.535104 14 C 3.026738 5.382886 7.028791 10.102121 2.553499 15 C 1.298708 4.886914 6.494044 8.872418 2.558435 16 C 5.522937 4.316393 4.697880 12.930314 2.577881 17 C 5.502528 3.707320 4.733077 12.227383 2.548493 18 C 1.377410 5.985789 7.750082 6.865667 4.442680 19 C 6.853703 5.239611 5.250767 14.227882 3.868017 20 C 6.837828 4.736626 5.279756 13.581415 3.844575 21 C 6.050880 2.198907 1.324127 12.266776 3.605850 22 C 2.315013 6.473059 7.942380 7.775021 4.817368 23 C 7.398136 5.389910 5.500533 14.501211 4.333159 24 C 2.454108 6.699961 8.594423 5.395640 5.552551 25 C 6.391877 1.323749 1.353444 11.718808 4.127126 26 C 3.744474 7.867230 9.648209 4.833092 6.837163 27 C 2.830261 6.520055 8.595281 4.834193 5.618933 28 C 4.879040 8.727462 10.574344 3.510995 7.937364 29 C 4.215602 7.530116 9.619268 3.511840 6.911034 30 C 5.072751 8.581235 10.565745 2.592061 7.974761 31 C 6.467488 9.713033 11.701991 1.163303 9.292490 32 H 3.329332 4.967626 6.101907 10.939954 2.143632 33 H 2.959021 2.733401 4.160835 9.456441 2.160460 34 H 4.064240 3.303346 3.920077 11.116400 2.194225 35 H 2.798585 5.290659 7.175676 9.320274 2.832340 36 H 4.064580 5.509801 6.985930 11.067854 2.767950 37 H 3.259596 6.386874 7.987785 10.143499 3.502252 38 H 3.787310 1.919168 4.053384 9.723043 1.934201 39 H 5.276736 3.551237 4.963410 11.527749 2.709451 40 H 7.584711 6.076566 5.807842 15.066020 4.730801 41 H 7.580106 5.311262 5.864843 13.992357 4.714054 42 H 6.404386 3.228132 2.152663 12.874662 4.015815 43 H 3.358992 7.333565 8.684876 7.746747 5.836992 44 H 7.093877 2.103204 2.150176 11.876400 4.960919 45 H 4.108617 8.268868 9.891093 5.633875 7.126031 46 H 2.449196 5.792204 7.950442 5.653488 4.842541 47 H 5.845616 9.669645 11.438329 3.493412 8.914268 48 H 4.844463 7.677868 9.828123 3.495098 7.240514 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072104 0.000000 15 C 1.505791 2.908898 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819903 4.490298 17 C 3.572880 3.639499 1.397064 3.633129 4.921607 18 C 3.675766 4.451853 5.913234 4.280109 2.220857 19 C 4.439255 4.407498 2.451854 4.839284 5.828564 20 C 4.747305 4.805847 2.442662 4.686887 6.174394 21 C 4.909164 2.534299 3.632311 6.128105 5.437433 22 C 3.914456 4.586222 6.197325 4.756421 2.438979 23 C 5.073499 5.090020 2.798169 5.180829 6.531314 24 C 4.941632 5.573379 7.050615 5.333490 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172383 6.703790 8.343265 6.612479 4.731476 27 C 5.222219 5.834084 7.068996 5.375092 4.122397 28 C 7.364121 7.833538 9.448041 7.687362 5.979005 29 C 6.584770 7.100684 8.339053 6.647880 5.508026 30 C 7.546805 8.012343 9.451815 7.707990 6.309100 31 C 8.921243 9.334616 10.751236 9.014024 7.719610 32 H 1.094241 2.816708 2.633042 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147932 2.576273 34 H 2.767350 1.089858 2.829199 4.236719 3.129732 35 H 2.166750 4.187728 3.544565 1.090940 2.746535 36 H 2.172269 4.240208 2.698339 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784900 3.750718 39 H 3.763582 3.871649 2.130677 3.648700 4.949807 40 H 5.148917 5.092491 3.427728 5.613982 6.467840 41 H 5.631541 5.712856 3.427753 5.394949 7.032607 42 H 5.102079 2.874217 3.940809 6.407416 5.623997 43 H 4.948574 5.465050 7.199216 5.796240 3.498934 44 H 6.490848 4.461541 5.036727 7.288487 6.982483 45 H 6.359825 6.873524 8.608870 6.922717 4.862772 46 H 4.569121 5.243268 6.226863 4.610519 3.714438 47 H 8.303688 8.731682 10.430339 8.664096 6.875783 48 H 7.047566 7.537509 8.590399 6.974381 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645978 6.824827 0.000000 19 C 1.385299 2.783597 8.005141 0.000000 20 C 2.759147 1.391733 8.159451 2.425487 0.000000 21 C 3.777036 4.309815 6.823152 4.539399 4.998116 22 C 6.662068 7.301166 1.373723 8.014514 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921374 7.806375 1.470258 9.272544 9.174831 25 C 4.909013 4.344958 7.247177 5.582476 5.079243 26 C 9.131681 9.162795 2.511226 10.497570 10.528366 27 C 8.125587 7.591358 2.482171 9.426579 8.962051 28 C 10.328417 10.158290 3.780536 11.686697 11.536698 29 C 9.446786 8.760189 3.762194 10.730765 10.120534 30 C 10.475705 9.983814 4.273635 11.798674 11.357599 31 C 11.821394 11.201803 5.702373 13.129908 12.565842 32 H 2.737751 3.855380 4.307987 3.968571 4.822497 33 H 4.139715 4.492841 3.626029 5.471877 5.749542 34 H 2.893114 4.123378 4.791485 4.169901 5.118117 35 H 4.555160 3.846190 4.095795 5.573907 4.995633 36 H 3.354990 3.006758 5.346970 4.136705 3.847504 37 H 4.532969 4.634490 4.297231 5.494604 5.578275 38 H 4.023927 2.903511 4.935342 5.079334 4.224094 39 H 3.352392 1.084110 6.618388 3.867643 2.148590 40 H 2.153045 3.866970 8.655416 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709081 4.802741 7.097836 4.399683 5.370531 43 H 7.580687 8.340833 2.220200 8.922212 9.592991 44 H 5.795697 4.895660 7.950372 6.365759 5.536674 45 H 9.252855 9.552682 2.745431 10.621697 10.892857 46 H 7.366181 6.634783 2.669534 8.621639 7.993179 47 H 11.257994 11.186918 4.656070 12.625309 12.564311 48 H 9.788230 8.844366 4.629661 11.017207 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076287 8.854082 0.000000 24 C 7.812926 2.538933 9.809071 0.000000 25 C 2.090476 7.665108 5.632907 7.936461 0.000000 26 C 8.854146 3.027681 11.109458 1.403571 9.051366 27 C 7.977946 3.776791 9.771472 1.403093 7.746614 28 C 9.890404 4.411200 12.214858 2.425722 9.873899 29 C 9.111356 4.959019 11.006281 2.426447 8.688057 30 C 10.011989 5.219548 12.173844 2.803580 9.712932 31 C 11.236864 6.624657 13.444649 4.232337 10.787705 32 H 4.950059 4.212256 4.841757 5.688400 6.038216 33 H 3.199774 3.826411 6.132546 4.651858 3.870960 34 H 2.647395 4.612497 5.109530 6.054408 4.137541 35 H 6.407852 4.868185 5.731291 4.899204 6.525043 36 H 6.153336 5.780614 4.319313 6.397735 6.581120 37 H 7.009285 4.632297 5.934582 5.357801 7.592442 38 H 3.677856 5.671842 5.127317 5.626453 3.140401 39 H 4.690070 7.285648 3.373301 7.430871 4.281882 40 H 5.052404 8.513988 2.162603 9.986610 6.332230 41 H 5.781118 9.439604 2.145291 9.847981 5.544019 42 H 1.081150 6.945824 5.172667 8.202917 3.150063 43 H 7.615149 1.080629 9.825364 2.948839 8.472386 44 H 3.136139 8.483314 6.223776 8.498388 1.081456 45 H 9.005960 2.731112 11.351987 2.165336 9.430430 46 H 7.377210 4.041457 8.868298 2.147004 7.039557 47 H 10.741307 5.070965 13.204118 3.408789 10.785285 48 H 9.438752 5.900825 11.160654 3.409767 8.789078 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718822 2.452913 2.453083 1.428757 32 H 6.809160 6.141687 8.077182 7.520987 8.393962 33 H 5.726921 4.968810 6.830307 6.206234 7.042122 34 H 7.078014 6.518629 8.298446 7.825399 8.634223 35 H 6.239152 4.685533 7.179503 5.872955 7.027556 36 H 7.693920 6.363898 8.753232 7.604919 8.719579 37 H 6.520967 5.546228 7.618154 6.798580 7.744297 38 H 6.947239 5.287123 7.803142 6.362851 7.553259 39 H 8.816956 7.036618 9.704620 8.113032 9.396319 40 H 11.152718 10.249111 12.390750 11.580725 12.592622 41 H 11.227067 9.504566 12.162624 10.585346 11.875636 42 H 9.175503 8.528869 10.292050 9.718118 10.544376 43 H 2.920388 4.323117 4.256625 5.323689 5.300930 44 H 9.611920 8.158388 10.322195 8.977921 10.035324 45 H 1.084930 3.404840 2.130392 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359754 3.254418 0.000000 34 H 9.995518 2.607706 1.779207 0.000000 35 H 8.269361 3.059453 4.260709 4.746759 0.000000 36 H 9.998972 2.497796 4.715417 4.528801 1.776171 37 H 9.053516 2.474964 4.853550 4.877972 1.774253 38 H 8.720718 4.034410 2.598004 3.460426 3.488486 39 H 10.545586 4.314900 4.529921 4.582020 3.542634 40 H 13.950596 4.493970 6.149612 4.651046 6.443959 41 H 13.021033 5.801976 6.602776 6.117935 5.556868 42 H 11.815376 4.914413 3.582834 2.547754 6.843735 43 H 6.635426 5.144820 4.667953 5.394808 5.924301 44 H 11.012781 6.969254 4.765677 5.189723 7.119830 45 H 4.581345 6.841913 5.913989 7.086196 6.709232 46 H 4.597524 5.574532 4.499352 6.023937 3.819626 47 H 2.675549 8.954859 7.709782 9.131246 8.201744 48 H 2.676028 8.049923 6.707811 8.356784 6.084878 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987562 4.819921 0.000000 39 H 3.163712 4.706428 2.416179 0.000000 40 H 4.939744 6.139081 6.057679 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420307 7.186797 4.508974 5.358822 4.694175 43 H 6.815411 5.592011 6.667445 8.346788 9.353494 44 H 7.264910 8.338175 3.664635 4.667071 7.150661 45 H 8.008656 6.741328 7.464005 9.318899 11.187817 46 H 5.527942 4.924913 4.392472 6.023760 9.496652 47 H 9.741283 8.536228 8.827635 10.760003 13.291295 48 H 7.847326 7.205638 6.459326 8.091253 11.925089 41 42 43 44 45 41 H 0.000000 42 H 6.243155 0.000000 43 H 10.485036 7.610280 0.000000 44 H 5.812577 4.167134 9.292782 0.000000 45 H 11.663405 9.204553 2.256691 10.073606 0.000000 46 H 8.488636 7.991853 4.794802 7.426662 4.297770 47 H 13.212219 11.095363 4.704870 11.240344 2.452713 48 H 10.531463 10.134519 6.345761 8.960537 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739709 0.0624627 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9793184958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1633 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3128 1898. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000598 -0.000003057 -0.000002167 2 9 0.000000396 -0.000002192 -0.000000537 3 9 -0.000000276 0.000001477 0.000000267 4 8 -0.000000306 0.000001451 0.000000621 5 7 0.000000131 -0.000000982 0.000003044 6 7 0.000000177 -0.000000194 -0.000001493 7 7 -0.000000220 0.000000346 0.000003742 8 7 0.000000076 -0.000000969 0.000005298 9 7 -0.000000390 0.000002221 -0.000000571 10 6 -0.000000023 0.000000064 0.000000168 11 6 0.000000054 -0.000000305 -0.000001578 12 6 0.000000169 -0.000001240 0.000001400 13 6 -0.000000107 0.000000459 0.000000146 14 6 -0.000000106 0.000001042 -0.000002740 15 6 0.000000181 -0.000001161 -0.000001532 16 6 0.000000097 -0.000000723 -0.000000074 17 6 -0.000000314 0.000001979 0.000000601 18 6 0.000000196 -0.000001221 -0.000001599 19 6 0.000000172 -0.000000385 -0.000000045 20 6 -0.000000452 0.000002355 0.000000558 21 6 0.000000235 -0.000001785 0.000003960 22 6 0.000000569 -0.000002815 -0.000001984 23 6 -0.000000238 0.000001163 0.000000178 24 6 0.000000124 -0.000000504 -0.000001396 25 6 -0.000000206 0.000000402 0.000005164 26 6 0.000000277 -0.000001395 -0.000001649 27 6 -0.000000192 0.000001092 -0.000000931 28 6 0.000000163 -0.000000720 -0.000001344 29 6 -0.000000388 0.000001803 -0.000000767 30 6 -0.000000192 0.000000903 -0.000000958 31 6 -0.000000115 0.000001672 -0.000000811 32 1 0.000000278 -0.000001281 -0.000001983 33 1 0.000000217 -0.000001431 0.000001411 34 1 0.000000414 -0.000002406 0.000000976 35 1 -0.000000291 0.000002007 -0.000002391 36 1 -0.000000204 0.000001551 -0.000002723 37 1 -0.000000026 0.000000692 -0.000003968 38 1 -0.000000300 0.000001531 0.000001807 39 1 -0.000000531 0.000002901 0.000000777 40 1 0.000000218 -0.000001328 -0.000000393 41 1 -0.000000650 0.000003553 0.000000826 42 1 0.000000433 -0.000002875 0.000003590 43 1 0.000000700 -0.000003760 -0.000002173 44 1 -0.000000358 0.000001228 0.000006059 45 1 0.000000521 -0.000002618 -0.000002064 46 1 -0.000000290 0.000001777 -0.000000706 47 1 0.000000299 -0.000001375 -0.000001670 48 1 -0.000000520 0.000003054 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001649 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 0.000000025 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -6.82D-12 DEPred=-3.21D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.14931646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 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0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.053174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716901 2.570071 2 9 0 -3.569139 -1.124044 1.740376 3 9 0 -7.011481 -1.113595 -1.428631 4 8 0 -0.871653 0.275431 -1.264325 5 7 0 -2.122056 2.042585 0.714922 6 7 0 1.547884 -1.021104 0.236550 7 7 0 -1.813693 2.737680 -0.402165 8 7 0 -3.474225 3.765185 0.724596 9 7 0 8.648123 0.957623 -1.666367 10 6 0 -1.559276 -0.214791 -0.140724 11 6 0 -0.888227 -1.566564 0.262675 12 6 0 -1.431721 0.804089 1.016673 13 6 0 -3.037260 -0.461101 -0.474549 14 6 0 -0.806527 -2.523767 -0.929621 15 6 0 0.476513 -1.386726 0.873045 16 6 0 -3.968856 -0.899537 0.467976 17 6 0 -3.518359 -0.256803 -1.770155 18 6 0 2.650204 -0.972073 1.061017 19 6 0 -5.304777 -1.125906 0.179661 20 6 0 -4.850684 -0.470457 -2.111009 21 6 0 -3.113210 2.666951 1.370246 22 6 0 2.403005 -1.318256 2.367219 23 6 0 -5.723128 -0.901912 -1.123818 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654845 3.758620 -0.352614 26 6 0 5.122839 -0.581216 1.259916 27 6 0 4.015309 -0.150144 -0.842163 28 6 0 6.332339 -0.190416 0.709815 29 6 0 5.219922 0.242386 -1.403886 30 6 0 6.388322 0.225282 -0.629181 31 6 0 7.633869 0.628849 -1.201103 32 1 0 -1.530544 -2.010861 1.029090 33 1 0 -0.372748 1.027405 1.169500 34 1 0 -1.852042 0.410575 1.942021 35 1 0 -0.151252 -2.114468 -1.699842 36 1 0 -1.797567 -2.688150 -1.360254 37 1 0 -0.407137 -3.489000 -0.607524 38 1 0 -1.065083 1.231401 -1.326233 39 1 0 -2.813447 0.072263 -2.525211 40 1 0 -5.990430 -1.464567 0.947129 41 1 0 -5.210745 -0.308472 -3.120708 42 1 0 -3.527628 2.296585 2.297593 43 1 0 3.086166 -1.357613 3.203581 44 1 0 -2.668018 4.520420 -1.120101 45 1 0 5.101834 -0.905866 2.294920 46 1 0 3.106829 -0.138659 -1.433643 47 1 0 7.236266 -0.206959 1.309256 48 1 0 5.262423 0.563485 -2.439287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081774 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334418 8.720327 3.128544 4.804528 7 N 5.937202 4.752366 6.550035 2.773703 1.351343 8 N 7.162662 4.994535 6.399302 4.786186 2.189932 9 N 9.353059 12.853044 15.797774 9.552652 11.083522 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089026 6.382715 2.819890 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305548 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258182 9.978303 4.400790 5.655300 19 C 6.536399 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836211 6.109236 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143086 5.873799 23 C 7.497421 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637312 11.138140 5.197245 6.608136 25 C 7.079327 5.390450 6.623940 4.017910 2.090042 26 C 4.703976 8.722155 12.439994 6.560455 7.724627 27 C 4.975927 8.071050 11.084326 4.923589 6.700734 28 C 6.078851 9.998649 13.545581 7.484099 8.744320 29 C 6.293704 9.434040 12.306361 6.093262 7.850778 30 C 6.767360 10.324074 13.490235 7.287877 8.805438 31 C 8.192129 11.714620 14.750395 8.513096 10.042305 32 H 2.768075 2.334147 6.073397 3.304698 4.108408 33 H 3.279259 3.895067 7.443584 2.595742 2.072995 34 H 3.419297 2.311739 6.348559 3.355605 2.059645 35 H 4.382078 4.949545 6.938158 2.533826 5.195792 36 H 4.783434 3.898565 5.446907 3.106338 5.176052 37 H 3.817928 4.593899 7.066408 3.849429 5.940391 38 H 5.212337 4.606790 6.392898 0.977305 2.437525 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937720 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872054 3.465965 6.136067 4.881243 2.131899 43 H 2.446990 6.818255 11.112129 6.188162 6.699280 44 H 8.012795 6.391739 7.120603 4.611687 3.131302 45 H 4.435237 8.691426 12.674399 7.053101 7.960801 46 H 4.906616 7.457475 10.165172 4.003556 6.059324 47 H 6.777928 10.852819 14.536723 8.520233 9.643230 48 H 7.117244 9.915333 12.429109 6.252232 8.165006 6 7 8 9 10 6 N 0.000000 7 N 5.082973 0.000000 8 N 6.954734 2.254490 0.000000 9 N 7.612480 10.687208 12.670850 0.000000 10 C 3.232169 2.974923 4.500669 10.387162 0.000000 11 C 2.496567 4.452529 5.943762 10.051602 1.562155 12 C 3.580219 2.428534 3.609047 10.431948 1.547242 13 C 4.673629 3.425573 4.414791 11.831373 1.535104 14 C 3.026748 5.382882 7.028795 10.102142 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522931 4.316390 4.697887 12.930299 2.577881 17 C 5.502530 3.707318 4.733087 12.227383 2.548493 18 C 1.377410 5.985778 7.750060 6.865667 4.442676 19 C 6.853698 5.239607 5.250776 14.227872 3.868017 20 C 6.837830 4.736624 5.279769 13.581418 3.844575 21 C 6.050852 2.198907 1.324127 12.266694 3.605854 22 C 2.315013 6.473071 7.942381 7.775021 4.817373 23 C 7.398136 5.389906 5.500544 14.501210 4.333159 24 C 2.454108 6.699934 8.594381 5.395640 5.552541 25 C 6.391855 1.323749 1.353444 11.718730 4.127126 26 C 3.744474 7.867214 9.648175 4.833093 6.837157 27 C 2.830261 6.520000 8.595212 4.834193 5.618914 28 C 4.879040 8.727433 10.574294 3.510996 7.937355 29 C 4.215602 7.530051 9.619186 3.511841 6.911014 30 C 5.072751 8.581185 10.565674 2.592061 7.974746 31 C 6.467488 9.712976 11.701909 1.163303 9.292473 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958989 2.733403 4.160834 9.456381 2.160460 34 H 4.064214 3.303346 3.920078 11.116348 2.194224 35 H 2.798593 5.290654 7.175680 9.320294 2.832341 36 H 4.064587 5.509794 6.985937 11.067873 2.767949 37 H 3.259613 6.386870 7.987789 10.143537 3.502252 38 H 3.787303 1.919165 4.053385 9.723015 1.934201 39 H 5.276740 3.551236 4.963421 11.527753 2.709451 40 H 7.584705 6.076562 5.807849 15.066008 4.730802 41 H 7.580111 5.311260 5.864857 13.992367 4.714054 42 H 6.404356 3.228132 2.152663 12.874576 4.015820 43 H 3.358992 7.333583 8.684881 7.746747 5.836998 44 H 7.093858 2.103204 2.150176 11.876320 4.960919 45 H 4.108617 8.268870 9.891078 5.633875 7.126032 46 H 2.449196 5.792134 7.950363 5.653489 4.842517 47 H 5.845616 9.669623 11.438286 3.493412 8.914262 48 H 4.844464 7.677787 9.828025 3.495099 7.240490 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490294 17 C 3.572879 3.639500 1.397064 3.633133 4.921608 18 C 3.675766 4.451835 5.913231 4.280114 2.220856 19 C 4.439255 4.407497 2.451854 4.839295 5.828561 20 C 4.747305 4.805848 2.442662 4.686893 6.174395 21 C 4.909167 2.534299 3.632319 6.128110 5.437428 22 C 3.914456 4.586224 6.197325 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180839 6.531313 24 C 4.941633 5.573349 7.050610 5.333501 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172383 6.703768 8.343262 6.612485 4.731476 27 C 5.222220 5.834036 7.068986 5.375113 4.122397 28 C 7.364122 7.833507 9.448036 7.687372 5.979006 29 C 6.584771 7.100632 8.339042 6.647903 5.508026 30 C 7.546806 8.012299 9.451806 7.708008 6.309100 31 C 8.921244 9.334568 10.751226 9.014043 7.719610 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129723 35 H 2.166750 4.187725 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648699 4.949811 40 H 5.148918 5.092491 3.427728 5.613995 6.467835 41 H 5.631540 5.712857 3.427753 5.394954 7.032609 42 H 5.102083 2.874217 3.940820 6.407425 5.623990 43 H 4.948574 5.465055 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288484 6.982484 45 H 6.359825 6.873515 8.608869 6.922716 4.862772 46 H 4.569122 5.243211 6.226850 4.610546 3.714438 47 H 8.303688 8.731657 10.430335 8.664104 6.875783 48 H 7.047568 7.537448 8.590385 6.974409 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777044 4.309826 6.823127 4.539408 4.998128 22 C 6.662062 7.301170 1.373723 8.014506 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806377 1.470258 9.272537 9.174834 25 C 4.909014 4.344962 7.247162 5.582477 5.079247 26 C 9.131672 9.162798 2.511226 10.497562 10.528370 27 C 8.125574 7.591357 2.482171 9.426571 8.962054 28 C 10.328406 10.158292 3.780536 11.686688 11.536702 29 C 9.446772 8.760188 3.762194 10.730756 10.120537 30 C 10.475692 9.983814 4.273635 11.798665 11.357602 31 C 11.821380 11.201803 5.702373 13.129898 12.565846 32 H 2.737747 3.855373 4.307987 3.968565 4.822489 33 H 4.139714 4.492841 3.626006 5.471877 5.749543 34 H 2.893114 4.123379 4.791461 4.169900 5.118117 35 H 4.555173 3.846202 4.095798 5.573922 4.995648 36 H 3.355005 3.006758 5.346974 4.136722 3.847509 37 H 4.532975 4.634491 4.297241 5.494611 5.578278 38 H 4.023926 2.903512 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709094 4.802754 7.097806 4.399698 5.370547 43 H 7.580680 8.340838 2.220200 8.922203 9.592993 44 H 5.795697 4.895662 7.950361 6.365758 5.536676 45 H 9.252848 9.552687 2.745431 10.621690 10.892861 46 H 7.366167 6.634781 2.669534 8.621631 7.993181 47 H 11.257983 11.186921 4.656070 12.625300 12.564315 48 H 9.788214 8.844362 4.629661 11.017198 10.171123 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076298 8.854078 0.000000 24 C 7.812884 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632910 7.936428 0.000000 26 C 8.854110 3.027681 11.109457 1.403571 9.051343 27 C 7.977880 3.776791 9.771471 1.403093 7.746551 28 C 9.890355 4.411200 12.214856 2.425722 9.873861 29 C 9.111279 4.959018 11.006279 2.426447 8.687982 30 C 10.011921 5.219548 12.173843 2.803580 9.712870 31 C 11.236788 6.624657 13.444648 4.232337 10.787633 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826417 6.132547 4.651820 3.870960 34 H 2.647396 4.612491 5.109529 6.054374 4.137541 35 H 6.407855 4.868180 5.731308 4.899213 6.525042 36 H 6.153346 5.780611 4.319326 6.397744 6.581118 37 H 7.009289 4.632291 5.934588 5.357822 7.592441 38 H 3.677857 5.671858 5.127317 5.626445 3.140401 39 H 4.690080 7.285656 3.373301 7.430877 4.281888 40 H 5.052412 8.513977 2.162603 9.986600 6.332231 41 H 5.781130 9.439608 2.145292 9.847989 5.544024 42 H 1.081150 6.945814 5.172683 8.202870 3.150063 43 H 7.615149 1.080629 9.825360 2.948839 8.472401 44 H 3.136140 8.483326 6.223776 8.498358 1.081456 45 H 9.005942 2.731112 11.351986 2.165336 9.430426 46 H 7.377136 4.041457 8.868297 2.147003 7.039482 47 H 10.741263 5.070965 13.204116 3.408790 10.785254 48 H 9.438663 5.900825 11.160653 3.409767 8.788984 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141689 8.077183 7.520990 8.393964 33 H 5.726894 4.968748 6.830271 6.206169 7.042068 34 H 7.077986 6.518581 8.298410 7.825347 8.634177 35 H 6.239156 4.685554 7.179512 5.872978 7.027573 36 H 7.693925 6.363916 8.753241 7.604939 8.719595 37 H 6.520980 5.546264 7.618174 6.798620 7.744329 38 H 6.947239 5.287095 7.803134 6.362819 7.553238 39 H 8.816965 7.036621 9.704628 8.113035 9.396324 40 H 11.152708 10.249102 12.390739 11.580714 12.592610 41 H 11.227075 9.504573 12.162633 10.585355 11.875646 42 H 9.175461 8.528801 10.291995 9.718040 10.544305 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611900 8.158326 10.322161 8.977845 10.035263 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359696 3.254423 0.000000 34 H 9.995468 2.607711 1.779207 0.000000 35 H 8.269380 3.059453 4.260699 4.746757 0.000000 36 H 9.998990 2.497797 4.715413 4.528806 1.776171 37 H 9.053552 2.474963 4.853546 4.877972 1.774253 38 H 8.720693 4.034410 2.598004 3.460425 3.488483 39 H 10.545590 4.314893 4.529923 4.582021 3.542642 40 H 13.950584 4.493966 6.149611 4.651045 6.443975 41 H 13.021043 5.801968 6.602777 6.117936 5.556883 42 H 11.815296 4.914421 3.582831 2.547754 6.843741 43 H 6.635426 5.144818 4.667964 5.394805 5.924295 44 H 11.012709 6.969254 4.765678 5.189724 7.119828 45 H 4.581345 6.841913 5.913980 7.086180 6.709230 46 H 4.597525 5.574534 4.499280 6.023883 3.819657 47 H 2.675549 8.954860 7.709753 9.131215 8.201750 48 H 2.676028 8.049926 6.707736 8.356725 6.084907 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163703 4.706426 2.416180 0.000000 40 H 4.939764 6.139090 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420323 7.186804 4.508976 5.358834 4.694189 43 H 6.815407 5.592003 6.667464 8.346798 9.353481 44 H 7.264905 8.338173 3.664634 4.667075 7.150659 45 H 8.008656 6.741330 7.464015 9.318910 11.187806 46 H 5.527965 4.924959 4.392431 6.023760 9.496643 47 H 9.741290 8.536244 8.827631 10.760011 13.291283 48 H 7.847351 7.205686 6.459283 8.091253 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485040 7.610272 0.000000 44 H 5.812580 4.167134 9.292800 0.000000 45 H 11.663413 9.204527 2.256692 10.073606 0.000000 46 H 8.488644 7.991781 4.794802 7.426587 4.297770 47 H 13.212228 11.095312 4.704870 11.240317 2.452713 48 H 10.531472 10.134430 6.345761 8.960440 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799877756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003101 -0.000002015 2 9 0.000000421 -0.000002240 -0.000000336 3 9 -0.000000256 0.000001481 0.000000243 4 8 -0.000000235 0.000001434 0.000000621 5 7 -0.000000105 -0.000000893 0.000003121 6 7 -0.000000023 -0.000000341 -0.000001403 7 7 0.000000005 0.000000443 0.000003735 8 7 0.000000018 -0.000001149 0.000005476 9 7 -0.000000419 0.000002182 -0.000000554 10 6 -0.000000053 0.000000114 0.000000216 11 6 0.000000128 -0.000000423 -0.000001592 12 6 0.000000245 -0.000001365 0.000001334 13 6 -0.000000077 0.000000443 0.000000238 14 6 -0.000000136 0.000001097 -0.000002740 15 6 0.000000271 -0.000000921 -0.000001781 16 6 0.000000123 -0.000000632 -0.000000390 17 6 -0.000000359 0.000001988 0.000000570 18 6 0.000000305 -0.000001211 -0.000001671 19 6 -0.000000019 -0.000000403 -0.000000194 20 6 -0.000000406 0.000002358 0.000000572 21 6 0.000000234 -0.000001689 0.000003883 22 6 0.000000490 -0.000002750 -0.000001928 23 6 -0.000000187 0.000001120 0.000000364 24 6 0.000000128 -0.000000499 -0.000001424 25 6 -0.000000216 0.000000344 0.000005106 26 6 0.000000278 -0.000001368 -0.000001679 27 6 -0.000000167 0.000001090 -0.000000900 28 6 0.000000149 -0.000000668 -0.000001522 29 6 -0.000000272 0.000001795 -0.000000666 30 6 -0.000000152 0.000000894 -0.000000944 31 6 -0.000000234 0.000001655 -0.000000782 32 1 0.000000298 -0.000001322 -0.000001965 33 1 0.000000220 -0.000001434 0.000001415 34 1 0.000000406 -0.000002363 0.000000964 35 1 -0.000000306 0.000001984 -0.000002378 36 1 -0.000000198 0.000001541 -0.000002724 37 1 -0.000000022 0.000000678 -0.000003985 38 1 -0.000000335 0.000001540 0.000001790 39 1 -0.000000542 0.000002923 0.000000789 40 1 0.000000274 -0.000001330 -0.000000377 41 1 -0.000000654 0.000003554 0.000000829 42 1 0.000000447 -0.000002841 0.000003522 43 1 0.000000741 -0.000003769 -0.000002150 44 1 -0.000000366 0.000001253 0.000006062 45 1 0.000000505 -0.000002616 -0.000002033 46 1 -0.000000299 0.000001769 -0.000000721 47 1 0.000000283 -0.000001380 -0.000001662 48 1 -0.000000527 0.000003027 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001649 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 0.000000036 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.55D-11 DEPred=-6.05D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.38409010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259590D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30770 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 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D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12736 -0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93369 -0.00000 0.00000 -0.00003 -0.00003 1.93366 D64 -1.23941 -0.00000 0.00000 -0.00003 -0.00003 -1.23944 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-0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.768372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716847 2.570077 2 9 0 -3.569149 -1.124077 1.740357 3 9 0 -7.011463 -1.113612 -1.428682 4 8 0 -0.871650 0.275475 -1.264298 5 7 0 -2.122092 2.042584 0.714966 6 7 0 1.547893 -1.021093 0.236545 7 7 0 -1.813723 2.737705 -0.402104 8 7 0 -3.474292 3.765160 0.724649 9 7 0 8.648155 0.957516 -1.666410 10 6 0 -1.559279 -0.214772 -0.140710 11 6 0 -0.888219 -1.566545 0.262673 12 6 0 -1.431745 0.804092 1.016703 13 6 0 -3.037257 -0.461091 -0.474552 14 6 0 -0.806511 -2.523733 -0.929634 15 6 0 0.476519 -1.386701 0.873044 16 6 0 -3.968857 -0.899553 0.467956 17 6 0 -3.518347 -0.256776 -1.770159 18 6 0 2.650211 -0.972050 1.061015 19 6 0 -5.304773 -1.125932 0.179626 20 6 0 -4.850667 -0.470438 -2.111029 21 6 0 -3.113268 2.666921 1.370285 22 6 0 2.403007 -1.318209 2.367223 23 6 0 -5.723114 -0.901920 -1.123852 24 6 0 3.945447 -0.566070 0.496034 25 6 0 -2.654894 3.758629 -0.352548 26 6 0 5.122836 -0.581132 1.259932 27 6 0 4.015341 -0.150248 -0.842203 28 6 0 6.332341 -0.190359 0.709823 29 6 0 5.219958 0.242254 -1.403934 30 6 0 6.388344 0.225229 -0.629206 31 6 0 7.633896 0.628767 -1.201137 32 1 0 -1.530532 -2.010855 1.029084 33 1 0 -0.372776 1.027419 1.169542 34 1 0 -1.852068 0.410559 1.942042 35 1 0 -0.151243 -2.114420 -1.699852 36 1 0 -1.797550 -2.688123 -1.360266 37 1 0 -0.407111 -3.488966 -0.607548 38 1 0 -1.065090 1.231443 -1.326194 39 1 0 -2.813432 0.072310 -2.525203 40 1 0 -5.990428 -1.464613 0.947082 41 1 0 -5.210721 -0.308440 -3.120728 42 1 0 -3.527694 2.296530 2.297619 43 1 0 3.086167 -1.357559 3.203586 44 1 0 -2.668068 4.520443 -1.120021 45 1 0 5.101816 -0.905691 2.294964 46 1 0 3.106872 -0.138825 -1.433702 47 1 0 7.236256 -0.206838 1.309283 48 1 0 5.262475 0.563269 -2.439362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615383 4.273546 6.297133 0.000000 5 N 5.081741 3.629482 6.201834 2.933218 0.000000 6 N 2.562413 5.334433 8.720328 3.128547 4.804561 7 N 5.937165 4.752369 6.550039 2.773708 1.351343 8 N 7.162629 4.994526 6.399283 4.786184 2.189932 9 N 9.353061 12.853077 15.797775 9.552673 11.083616 10 C 3.864932 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678101 2.968166 6.386764 2.407511 1.449651 13 C 5.019019 2.372400 4.138896 2.419934 2.919053 14 C 3.914332 4.089017 6.382704 2.819895 5.028590 15 C 1.750357 4.145918 7.838520 3.024668 4.305551 16 C 5.230218 1.352472 3.591727 3.738193 3.482488 17 C 6.260100 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258199 9.978305 4.400784 5.655321 19 C 6.536405 2.334154 2.345122 4.868412 4.522780 20 C 7.405037 4.111290 2.355485 4.135930 4.663330 21 C 5.965092 3.836201 6.109219 4.205341 1.342262 22 C 1.712383 6.008102 10.152979 5.143068 5.873790 23 C 7.497424 3.590629 1.340737 4.994266 5.001871 24 C 3.979493 7.637334 11.138142 5.197248 6.608180 25 C 7.079292 5.390448 6.623933 4.017911 2.090042 26 C 4.703976 8.722167 12.439992 6.560440 7.724627 27 C 4.975928 8.071087 11.084332 4.923625 6.700849 28 C 6.078852 9.998667 13.545578 7.484092 8.744342 29 C 6.293705 9.434078 12.306366 6.093299 7.850900 30 C 6.767362 10.324104 13.490236 7.287892 8.805516 31 C 8.192130 11.714652 14.750396 8.513114 10.042392 32 H 2.768078 2.334148 6.073406 3.304698 4.108405 33 H 3.279219 3.895069 7.443584 2.595741 2.072995 34 H 3.419272 2.311743 6.348562 3.355604 2.059644 35 H 4.382092 4.949536 6.938139 2.533829 5.195795 36 H 4.783446 3.898546 5.446893 3.106350 5.176051 37 H 3.817955 4.593892 7.066401 3.849432 5.940392 38 H 5.212308 4.606790 6.392897 0.977305 2.437527 39 H 6.470049 4.494158 4.498025 2.324151 3.854689 40 H 6.937729 2.570573 2.609591 5.841233 5.226694 41 H 8.360617 5.195206 2.598845 4.755505 5.457059 42 H 5.872028 3.465950 6.136043 4.881238 2.131899 43 H 2.446990 6.818268 11.112135 6.188142 6.699266 44 H 8.012758 6.391738 7.120599 4.611691 3.131301 45 H 4.435238 8.691428 12.674395 7.053070 7.960752 46 H 4.906618 7.457521 10.165182 4.003621 6.059488 47 H 6.777928 10.852831 14.536718 8.520216 9.643226 48 H 7.117245 9.915380 12.429117 6.252286 8.165169 6 7 8 9 10 6 N 0.000000 7 N 5.083001 0.000000 8 N 6.954769 2.254490 0.000000 9 N 7.612480 10.687302 12.670981 0.000000 10 C 3.232181 2.974927 4.500665 10.387190 0.000000 11 C 2.496566 4.452533 5.943759 10.051600 1.562155 12 C 3.580250 2.428534 3.609046 10.432018 1.547242 13 C 4.673635 3.425577 4.414779 11.831391 1.535104 14 C 3.026735 5.382889 7.028790 10.102111 2.553499 15 C 1.298708 4.886914 6.494044 8.872418 2.558435 16 C 5.522940 4.316393 4.697875 12.930322 2.577881 17 C 5.502530 3.707321 4.733072 12.227388 2.548493 18 C 1.377410 5.985792 7.750087 6.865668 4.442681 19 C 6.853705 5.239611 5.250760 14.227888 3.868017 20 C 6.837829 4.736627 5.279751 13.581419 3.844575 21 C 6.050888 2.198907 1.324127 12.266811 3.605849 22 C 2.315013 6.473053 7.942375 7.775023 4.817365 23 C 7.398137 5.389910 5.500526 14.501215 4.333159 24 C 2.454108 6.699971 8.594437 5.395640 5.552554 25 C 6.391885 1.323749 1.353444 11.718847 4.127126 26 C 3.744476 7.867203 9.648181 4.833093 6.837154 27 C 2.830259 6.520118 8.595350 4.834193 5.618953 28 C 4.879042 8.727445 10.574328 3.510996 7.937359 29 C 4.215600 7.530179 9.619341 3.511841 6.911054 30 C 5.072751 8.581259 10.565776 2.592061 7.974769 31 C 6.467488 9.713062 11.702028 1.163303 9.292498 32 H 3.329331 4.967627 6.101904 10.939953 2.143632 33 H 2.959029 2.733400 4.160836 9.456463 2.160460 34 H 4.064245 3.303346 3.920076 11.116418 2.194225 35 H 2.798582 5.290662 7.175676 9.320263 2.832340 36 H 4.064577 5.509804 6.985928 11.067844 2.767951 37 H 3.259590 6.386876 7.987784 10.143482 3.502252 38 H 3.787315 1.919171 4.053385 9.723061 1.934201 39 H 5.276737 3.551239 4.963408 11.527753 2.709451 40 H 7.584713 6.076565 5.807835 15.066027 4.730801 41 H 7.580107 5.311263 5.864838 13.992359 4.714054 42 H 6.404392 3.228132 2.152663 12.874696 4.015812 43 H 3.358992 7.333560 8.684872 7.746751 5.836989 44 H 7.093886 2.103204 2.150176 11.876442 4.960920 45 H 4.108622 8.268808 9.891025 5.633874 7.126013 46 H 2.449191 5.792311 7.950553 5.653488 4.842578 47 H 5.845618 9.669607 11.438287 3.493412 8.914257 48 H 4.844460 7.677966 9.828233 3.495099 7.240543 11 12 13 14 15 11 C 0.000000 12 C 2.546351 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905582 3.072103 0.000000 15 C 1.505791 2.908898 3.875486 2.487701 0.000000 16 C 3.158695 3.104911 1.395869 3.819902 4.490299 17 C 3.572880 3.639499 1.397064 3.633129 4.921606 18 C 3.675766 4.451855 5.913234 4.280109 2.220857 19 C 4.439256 4.407498 2.451855 4.839284 5.828565 20 C 4.747305 4.805847 2.442662 4.686887 6.174394 21 C 4.909163 2.534299 3.632308 6.128103 5.437432 22 C 3.914456 4.586217 6.197323 4.756423 2.438978 23 C 5.073499 5.090021 2.798169 5.180829 6.531314 24 C 4.941632 5.573386 7.050618 5.333487 3.584555 25 C 5.644211 3.478539 4.238764 6.574011 6.146727 26 C 6.172386 6.703770 8.343259 6.612493 4.731478 27 C 5.222216 5.834127 7.069012 5.375066 4.122395 28 C 7.364123 7.833526 9.448037 7.687370 5.979007 29 C 6.584767 7.100725 8.339068 6.647855 5.508025 30 C 7.546805 8.012358 9.451820 7.707983 6.309100 31 C 8.921243 9.334634 10.751243 9.014014 7.719610 32 H 1.094241 2.816708 2.633042 2.150308 2.107646 33 H 2.795843 1.093000 3.466723 4.147933 2.576274 34 H 2.767350 1.089858 2.829201 4.236719 3.129732 35 H 2.166750 4.187729 3.544564 1.090940 2.746535 36 H 2.172269 4.240208 2.698339 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784900 3.750718 39 H 3.763582 3.871650 2.130677 3.648701 4.949806 40 H 5.148917 5.092491 3.427728 5.613982 6.467841 41 H 5.631541 5.712856 3.427753 5.394949 7.032607 42 H 5.102076 2.874216 3.940804 6.407413 5.623996 43 H 4.948574 5.465045 7.199214 5.796241 3.498933 44 H 6.490849 4.461541 5.036726 7.288488 6.982484 45 H 6.359831 6.873480 8.608856 6.922747 4.862777 46 H 4.569116 5.243340 6.226889 4.610471 3.714435 47 H 8.303691 8.731656 10.430330 8.664113 6.875785 48 H 7.047562 7.537569 8.590421 6.974342 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645980 6.824827 0.000000 19 C 1.385299 2.783597 8.005142 0.000000 20 C 2.759147 1.391733 8.159451 2.425487 0.000000 21 C 3.777031 4.309812 6.823156 4.539393 4.998112 22 C 6.662067 7.301164 1.373723 8.014513 8.566752 23 C 2.368814 2.386404 8.653967 1.387172 1.386311 24 C 7.921377 7.806376 1.470258 9.272547 9.174832 25 C 4.909010 4.344957 7.247181 5.582473 5.079241 26 C 9.131676 9.162789 2.511227 10.497566 10.528362 27 C 8.125601 7.591370 2.482171 9.426591 8.962061 28 C 10.328414 10.158286 3.780536 11.686694 11.536694 29 C 9.446800 8.760201 3.762195 10.730776 10.120544 30 C 10.475711 9.983818 4.273636 11.798679 11.357602 31 C 11.821401 11.201807 5.702373 13.129914 12.565845 32 H 2.737753 3.855381 4.307986 3.968572 4.822498 33 H 4.139715 4.492840 3.626032 5.471878 5.749542 34 H 2.893116 4.123379 4.791486 4.169903 5.118119 35 H 4.555160 3.846189 4.095795 5.573906 4.995631 36 H 3.354989 3.006759 5.346970 4.136704 3.847504 37 H 4.532969 4.634491 4.297229 5.494604 5.578275 38 H 4.023926 2.903510 4.935343 5.079333 4.224093 39 H 3.352392 1.084110 6.618387 3.867643 2.148590 40 H 2.153045 3.866970 8.655417 1.083428 3.411669 41 H 3.843214 2.165834 8.928695 3.401393 1.084146 42 H 3.709075 4.802736 7.097840 4.399675 5.370525 43 H 7.580686 8.340831 2.220200 8.922211 9.592989 44 H 5.795695 4.895659 7.950377 6.365756 5.536672 45 H 9.252843 9.552671 2.745433 10.621688 10.892848 46 H 7.366204 6.634805 2.669534 8.621657 7.993195 47 H 11.257986 11.186909 4.656071 12.625303 12.564304 48 H 9.788250 8.844384 4.629661 11.017224 10.171135 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076282 8.854081 0.000000 24 C 7.812938 2.538934 9.809073 0.000000 25 C 2.090476 7.665103 5.632903 7.936474 0.000000 26 C 8.854120 3.027680 11.109454 1.403571 9.051337 27 C 7.978008 3.776793 9.771481 1.403093 7.746684 28 C 9.890389 4.411200 12.214855 2.425722 9.873881 29 C 9.111419 4.959021 11.006290 2.426447 8.688130 30 C 10.012015 5.219550 12.173847 2.803581 9.712961 31 C 11.236896 6.624659 13.444653 4.232337 10.787740 32 H 4.950057 4.212256 4.841758 5.688400 6.038216 33 H 3.199776 3.826405 6.132547 4.651867 3.870960 34 H 2.647395 4.612492 5.109531 6.054413 4.137541 35 H 6.407851 4.868187 5.731290 4.899201 6.525044 36 H 6.153333 5.780616 4.319313 6.397732 6.581120 37 H 7.009283 4.632301 5.934583 5.357795 7.592443 38 H 3.677857 5.671838 5.127316 5.626459 3.140403 39 H 4.690068 7.285645 3.373301 7.430872 4.281882 40 H 5.052398 8.513988 2.162603 9.986613 6.332226 41 H 5.781114 9.439602 2.145292 9.847982 5.544017 42 H 1.081150 6.945819 5.172660 8.202928 3.150063 43 H 7.615144 1.080629 9.825363 2.948841 8.472382 44 H 3.136139 8.483308 6.223772 8.498401 1.081456 45 H 9.005898 2.731110 11.351980 2.165337 9.430363 46 H 7.377309 4.041460 8.868313 2.147003 7.039673 47 H 10.741269 5.070964 13.204112 3.408790 10.785243 48 H 9.438847 5.900828 11.160668 3.409767 8.789189 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141683 8.077184 7.520984 8.393962 33 H 5.726897 4.968861 6.830294 6.206282 7.042140 34 H 7.077995 6.518666 8.298434 7.825435 8.634237 35 H 6.239167 4.685504 7.179513 5.872928 7.027548 36 H 7.693933 6.363874 8.753241 7.604896 8.719572 37 H 6.520989 5.546185 7.618168 6.798539 7.744283 38 H 6.947223 5.287163 7.803132 6.362890 7.553273 39 H 8.816949 7.036630 9.704615 8.113044 9.396323 40 H 11.152715 10.249122 12.390749 11.580736 12.592627 41 H 11.227063 9.504573 12.162620 10.585353 11.875638 42 H 9.175479 8.528926 10.292036 9.718177 10.544402 43 H 2.920386 4.323121 4.256626 5.323694 5.300933 44 H 9.611890 8.158461 10.322177 8.977999 10.035355 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359775 3.254418 0.000000 34 H 9.995534 2.607705 1.779207 0.000000 35 H 8.269352 3.059454 4.260710 4.746759 0.000000 36 H 9.998963 2.497796 4.715417 4.528801 1.776171 37 H 9.053500 2.474964 4.853551 4.877971 1.774253 38 H 8.720735 4.034410 2.598003 3.460426 3.488486 39 H 10.545590 4.314901 4.529921 4.582021 3.542633 40 H 13.950602 4.493972 6.149612 4.651048 6.443958 41 H 13.021036 5.801978 6.602775 6.117936 5.556867 42 H 11.815406 4.914408 3.582836 2.547753 6.843733 43 H 6.635430 5.144819 4.667948 5.394803 5.924303 44 H 11.012819 6.969254 4.765677 5.189723 7.119833 45 H 4.581344 6.841921 5.913936 7.086153 6.709263 46 H 4.597524 5.574524 4.499439 6.023998 3.819571 47 H 2.675550 8.954862 7.709752 9.131221 8.201762 48 H 2.676029 8.049917 6.707881 8.356837 6.084836 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987562 4.819922 0.000000 39 H 3.163714 4.706429 2.416178 0.000000 40 H 4.939742 6.139081 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772614 2.499322 4.300204 42 H 6.420302 7.186793 4.508974 5.358819 4.694167 43 H 6.815412 5.592014 6.667441 8.346786 9.353494 44 H 7.264911 8.338176 3.664638 4.667072 7.150657 45 H 8.008685 6.741377 7.463971 9.318887 11.187809 46 H 5.527899 4.924840 4.392546 6.023783 9.496669 47 H 9.741300 8.536256 8.827612 10.759993 13.291289 48 H 7.847289 7.205577 6.459386 8.091272 11.925105 41 42 43 44 45 41 H 0.000000 42 H 6.243150 0.000000 43 H 10.485034 7.610276 0.000000 44 H 5.812575 4.167134 9.292777 0.000000 45 H 11.663398 9.204492 2.256684 10.073537 0.000000 46 H 8.488650 7.991945 4.794808 7.426783 4.297771 47 H 13.212212 11.095327 4.704868 11.240300 2.452712 48 H 10.531475 10.134606 6.345767 8.960658 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739712 0.0624626 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9790107487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2545 2089. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000560 -0.000003046 -0.000002239 2 9 0.000000398 -0.000002172 -0.000000634 3 9 -0.000000311 0.000001469 0.000000259 4 8 -0.000000320 0.000001532 0.000000609 5 7 0.000000213 -0.000001034 0.000003014 6 7 0.000000179 -0.000000225 -0.000001434 7 7 -0.000000232 0.000000328 0.000003618 8 7 0.000000200 -0.000000897 0.000005177 9 7 -0.000000341 0.000002251 -0.000000593 10 6 0.000000010 0.000000039 0.000000150 11 6 0.000000079 -0.000000281 -0.000001537 12 6 0.000000170 -0.000001206 0.000001357 13 6 -0.000000112 0.000000468 0.000000174 14 6 -0.000000113 0.000001025 -0.000002722 15 6 0.000000207 -0.000001186 -0.000001510 16 6 0.000000129 -0.000000768 0.000000119 17 6 -0.000000349 0.000001991 0.000000532 18 6 0.000000156 -0.000001188 -0.000001604 19 6 0.000000183 -0.000000382 -0.000000025 20 6 -0.000000484 0.000002349 0.000000542 21 6 0.000000155 -0.000001735 0.000003949 22 6 0.000000632 -0.000002831 -0.000001996 23 6 -0.000000198 0.000001190 0.000000109 24 6 0.000000137 -0.000000511 -0.000001389 25 6 -0.000000294 0.000000367 0.000005306 26 6 0.000000315 -0.000001397 -0.000001671 27 6 -0.000000164 0.000001116 -0.000000936 28 6 0.000000171 -0.000000707 -0.000001466 29 6 -0.000000279 0.000001821 -0.000000704 30 6 -0.000000131 0.000000924 -0.000000999 31 6 -0.000000360 0.000001586 -0.000000695 32 1 0.000000257 -0.000001283 -0.000001984 33 1 0.000000214 -0.000001413 0.000001407 34 1 0.000000379 -0.000002449 0.000001027 35 1 -0.000000286 0.000002019 -0.000002395 36 1 -0.000000223 0.000001551 -0.000002735 37 1 -0.000000030 0.000000700 -0.000003967 38 1 -0.000000263 0.000001528 0.000001821 39 1 -0.000000529 0.000002892 0.000000775 40 1 0.000000212 -0.000001330 -0.000000385 41 1 -0.000000637 0.000003549 0.000000848 42 1 0.000000387 -0.000002918 0.000003666 43 1 0.000000708 -0.000003756 -0.000002166 44 1 -0.000000346 0.000001186 0.000006083 45 1 0.000000507 -0.000002635 -0.000002060 46 1 -0.000000298 0.000001796 -0.000000709 47 1 0.000000276 -0.000001386 -0.000001674 48 1 -0.000000535 0.000003059 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001650 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 0.000000050 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 3.59D-11 DEPred=-1.77D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.80641103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31382 0.68618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90495 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 0.00000 1.87712 A24 1.89548 0.00000 -0.00000 0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 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0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 -0.00000 0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A80 2.09247 0.00000 -0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00407 D4 3.13490 -0.00000 -0.00001 -0.00000 -0.00001 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40044 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 -0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D10 -0.98309 0.00000 0.00001 -0.00000 0.00000 -0.98309 D11 1.10345 0.00000 0.00001 -0.00000 0.00000 1.10345 D12 -3.12113 0.00000 0.00001 -0.00000 0.00000 -3.12113 D13 2.12439 0.00000 0.00001 -0.00000 0.00001 2.12439 D14 -2.07225 -0.00000 0.00001 -0.00000 0.00001 -2.07225 D15 -0.01365 0.00000 0.00001 -0.00000 0.00001 -0.01364 D16 -0.00409 -0.00000 -0.00000 0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 -0.00000 0.00000 -0.00000 -3.13877 D18 -3.11441 -0.00000 -0.00000 0.00000 -0.00000 -3.11441 D19 0.03409 0.00000 -0.00000 0.00000 -0.00000 0.03409 D20 -0.00733 0.00000 0.00000 -0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D23 -3.13475 0.00000 0.00000 -0.00000 0.00000 -3.13474 D24 0.00574 -0.00000 -0.00000 0.00000 -0.00000 0.00574 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0.00000 0.00214 D80 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 -0.00000 -0.00000 0.00000 0.00000 0.00096 D86 -3.13772 0.00000 0.00001 0.00000 0.00001 -3.13771 D87 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06634 0.00000 0.00004 0.00001 0.00005 -3.06629 D90 0.07579 0.00000 0.00004 0.00001 0.00005 0.07585 D91 0.07828 0.00000 0.00005 0.00001 0.00005 0.07833 D92 -3.06277 0.00000 0.00005 0.00001 0.00005 -3.06271 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D98 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3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.754678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716861 2.570080 2 9 0 -3.569146 -1.124061 1.740366 3 9 0 -7.011468 -1.113611 -1.428664 4 8 0 -0.871650 0.275456 -1.264308 5 7 0 -2.122080 2.042586 0.714945 6 7 0 1.547890 -1.021097 0.236550 7 7 0 -1.813711 2.737694 -0.402134 8 7 0 -3.474268 3.765171 0.724619 9 7 0 8.648142 0.957559 -1.666394 10 6 0 -1.559278 -0.214780 -0.140714 11 6 0 -0.888222 -1.566551 0.262679 12 6 0 -1.431737 0.804094 1.016691 13 6 0 -3.037258 -0.461096 -0.474550 14 6 0 -0.806517 -2.523749 -0.929622 15 6 0 0.476517 -1.386708 0.873049 16 6 0 -3.968857 -0.899546 0.467964 17 6 0 -3.518350 -0.256791 -1.770158 18 6 0 2.650209 -0.972058 1.061017 19 6 0 -5.304774 -1.125923 0.179640 20 6 0 -4.850672 -0.470451 -2.111022 21 6 0 -3.113248 2.666935 1.370263 22 6 0 2.403007 -1.318222 2.367225 23 6 0 -5.723118 -0.901921 -1.123840 24 6 0 3.945443 -0.566070 0.496037 25 6 0 -2.654875 3.758625 -0.352583 26 6 0 5.122843 -0.581192 1.259918 27 6 0 4.015323 -0.150181 -0.842179 28 6 0 6.332346 -0.190408 0.709811 29 6 0 5.219938 0.242333 -1.403907 30 6 0 6.388335 0.225251 -0.629197 31 6 0 7.633885 0.628800 -1.201124 32 1 0 -1.530536 -2.010855 1.029092 33 1 0 -0.372767 1.027417 1.169525 34 1 0 -1.852060 0.410570 1.942033 35 1 0 -0.151247 -2.114443 -1.699842 36 1 0 -1.797557 -2.688137 -1.360253 37 1 0 -0.407121 -3.488980 -0.607529 38 1 0 -1.065086 1.231424 -1.326210 39 1 0 -2.813436 0.072286 -2.525207 40 1 0 -5.990429 -1.464596 0.947100 41 1 0 -5.210728 -0.308460 -3.120721 42 1 0 -3.527672 2.296557 2.297602 43 1 0 3.086168 -1.357570 3.203587 44 1 0 -2.668048 4.520431 -1.120063 45 1 0 5.101833 -0.905810 2.294931 46 1 0 3.106846 -0.138714 -1.433664 47 1 0 7.236269 -0.206933 1.309257 48 1 0 5.262445 0.563401 -2.439318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615391 4.273546 6.297133 0.000000 5 N 5.081755 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334428 8.720327 3.128545 4.804550 7 N 5.937179 4.752369 6.550037 2.773705 1.351343 8 N 7.162643 4.994531 6.399291 4.786185 2.189932 9 N 9.353060 12.853065 15.797773 9.552663 11.083579 10 C 3.864938 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678114 2.968165 6.386764 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914326 4.089019 6.382707 2.819894 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260103 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258194 9.978304 4.400786 5.655315 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663331 21 C 5.965105 3.836206 6.109226 4.205342 1.342262 22 C 1.712383 6.008100 10.152979 5.143074 5.873796 23 C 7.497424 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637327 11.138141 5.197246 6.608165 25 C 7.079306 5.390450 6.623936 4.017910 2.090042 26 C 4.703976 8.722168 12.439994 6.560450 7.724643 27 C 4.975927 8.071069 11.084326 4.923603 6.700790 28 C 6.078851 9.998664 13.545580 7.484098 8.744347 29 C 6.293704 9.434060 12.306360 6.093278 7.850840 30 C 6.767360 10.324093 13.490234 7.287885 8.805486 31 C 8.192129 11.714640 14.750395 8.513106 10.042358 32 H 2.768077 2.334147 6.073403 3.304698 4.108406 33 H 3.279235 3.895068 7.443584 2.595741 2.072995 34 H 3.419284 2.311741 6.348560 3.355605 2.059644 35 H 4.382087 4.949538 6.938144 2.533828 5.195794 36 H 4.783441 3.898551 5.446897 3.106347 5.176051 37 H 3.817944 4.593893 7.066403 3.849431 5.940391 38 H 5.212318 4.606791 6.392898 0.977305 2.437526 39 H 6.470053 4.494158 4.498025 2.324151 3.854690 40 H 6.937727 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872041 3.465957 6.136052 4.881240 2.131899 43 H 2.446990 6.818266 11.112134 6.188148 6.699272 44 H 8.012772 6.391739 7.120602 4.611689 3.131301 45 H 4.435237 8.691436 12.674400 7.053089 7.960799 46 H 4.906617 7.457496 10.165173 4.003580 6.059394 47 H 6.777928 10.852833 14.536723 8.520228 9.643249 48 H 7.117244 9.915356 12.429109 6.252254 8.165082 6 7 8 9 10 6 N 0.000000 7 N 5.082990 0.000000 8 N 6.954757 2.254490 0.000000 9 N 7.612480 10.687264 12.670929 0.000000 10 C 3.232176 2.974925 4.500667 10.387179 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580240 2.428534 3.609047 10.431992 1.547241 13 C 4.673633 3.425575 4.414784 11.831383 1.535104 14 C 3.026739 5.382886 7.028792 10.102124 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522936 4.316392 4.697880 12.930313 2.577881 17 C 5.502529 3.707320 4.733078 12.227384 2.548493 18 C 1.377410 5.985787 7.750078 6.865667 4.442680 19 C 6.853702 5.239610 5.250767 14.227881 3.868017 20 C 6.837828 4.736626 5.279758 13.581416 3.844575 21 C 6.050876 2.198907 1.324127 12.266765 3.605851 22 C 2.315013 6.473061 7.942380 7.775022 4.817369 23 C 7.398136 5.389909 5.500534 14.501212 4.333159 24 C 2.454108 6.699957 8.594417 5.395640 5.552549 25 C 6.391874 1.323749 1.353444 11.718800 4.127126 26 C 3.744474 7.867223 9.648198 4.833093 6.837160 27 C 2.830261 6.520054 8.595278 4.834193 5.618932 28 C 4.879041 8.727454 10.574332 3.510996 7.937361 29 C 4.215601 7.530113 9.619264 3.511841 6.911033 30 C 5.072752 8.581229 10.565736 2.592061 7.974759 31 C 6.467488 9.713027 11.701981 1.163303 9.292488 32 H 3.329332 4.967626 6.101907 10.939955 2.143632 33 H 2.959016 2.733401 4.160835 9.456432 2.160460 34 H 4.064235 3.303346 3.920077 11.116392 2.194224 35 H 2.798586 5.290659 7.175677 9.320276 2.832340 36 H 4.064581 5.509800 6.985931 11.067856 2.767950 37 H 3.259598 6.386874 7.987786 10.143504 3.502252 38 H 3.787309 1.919168 4.053385 9.723040 1.934201 39 H 5.276737 3.551237 4.963412 11.527751 2.709451 40 H 7.584710 6.076565 5.807842 15.066019 4.730801 41 H 7.580108 5.311261 5.864845 13.992360 4.714054 42 H 6.404380 3.228132 2.152663 12.874650 4.015816 43 H 3.358992 7.333569 8.684876 7.746747 5.836993 44 H 7.093875 2.103204 2.150176 11.876392 4.960920 45 H 4.108617 8.268859 9.891079 5.633875 7.126029 46 H 2.449195 5.792207 7.950444 5.653488 4.842542 47 H 5.845616 9.669635 11.438314 3.493412 8.914265 48 H 4.844463 7.677868 9.828122 3.495098 7.240514 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908897 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819905 4.490298 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451849 5.913233 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839286 5.828564 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909164 2.534299 3.632312 6.128105 5.437432 22 C 3.914456 4.586221 6.197325 4.756421 2.438979 23 C 5.073499 5.090020 2.798169 5.180831 6.531314 24 C 4.941632 5.573374 7.050615 5.333492 3.584555 25 C 5.644210 3.478539 4.238766 6.574011 6.146726 26 C 6.172383 6.703782 8.343264 6.612482 4.731476 27 C 5.222218 5.834081 7.068997 5.375092 4.122397 28 C 7.364122 7.833530 9.448040 7.687365 5.979006 29 C 6.584770 7.100680 8.339053 6.647881 5.508026 30 C 7.546805 8.012336 9.451814 7.707993 6.309100 31 C 8.921244 9.334609 10.751236 9.014026 7.719610 32 H 1.094241 2.816709 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576273 34 H 2.767350 1.089858 2.829200 4.236719 3.129730 35 H 2.166750 4.187728 3.544567 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784899 3.750719 39 H 3.763582 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092491 3.427728 5.613985 6.467839 41 H 5.631541 5.712856 3.427753 5.394950 7.032608 42 H 5.102079 2.874217 3.940810 6.407417 5.623995 43 H 4.948574 5.465050 7.199215 5.796239 3.498934 44 H 6.490849 4.461541 5.036727 7.288487 6.982484 45 H 6.359826 6.873515 8.608867 6.922721 4.862773 46 H 4.569121 5.243268 6.226865 4.610517 3.714437 47 H 8.303689 8.731673 10.430337 8.664100 6.875784 48 H 7.047566 7.537506 8.590400 6.974380 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777036 4.309817 6.823147 4.539399 4.998118 22 C 6.662067 7.301167 1.373723 8.014512 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921372 7.806375 1.470258 9.272543 9.174832 25 C 4.909012 4.344959 7.247175 5.582475 5.079243 26 C 9.131678 9.162795 2.511226 10.497568 10.528366 27 C 8.125587 7.591360 2.482171 9.426580 8.962054 28 C 10.328414 10.158290 3.780536 11.686695 11.536698 29 C 9.446786 8.760191 3.762194 10.730765 10.120537 30 C 10.475703 9.983815 4.273635 11.798673 11.357600 31 C 11.821393 11.201804 5.702373 13.129907 12.565844 32 H 2.737751 3.855379 4.307986 3.968570 4.822496 33 H 4.139715 4.492841 3.626025 5.471877 5.749542 34 H 2.893115 4.123379 4.791479 4.169901 5.118118 35 H 4.555163 3.846193 4.095796 5.573910 4.995636 36 H 3.354994 3.006758 5.346971 4.136709 3.847505 37 H 4.532970 4.634490 4.297233 5.494605 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709083 4.802743 7.097830 4.399684 5.370534 43 H 7.580686 8.340834 2.220200 8.922210 9.592991 44 H 5.795696 4.895660 7.950371 6.365757 5.536674 45 H 9.252852 9.552681 2.745431 10.621694 10.892856 46 H 7.366182 6.634787 2.669534 8.621641 7.993182 47 H 11.257991 11.186917 4.656070 12.625306 12.564311 48 H 9.788230 8.844368 4.629661 11.017208 10.171124 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076289 8.854081 0.000000 24 C 7.812920 2.538933 9.809071 0.000000 25 C 2.090476 7.665109 5.632906 7.936457 0.000000 26 C 8.854134 3.027680 11.109457 1.403571 9.051357 27 C 7.977943 3.776791 9.771473 1.403093 7.746613 28 C 9.890391 4.411200 12.214857 2.425722 9.873889 29 C 9.111351 4.959019 11.006282 2.426447 8.688054 30 C 10.011980 5.219548 12.173844 2.803580 9.712924 31 C 11.236854 6.624658 13.444650 4.232337 10.787697 32 H 4.950060 4.212256 4.841756 5.688400 6.038216 33 H 3.199774 3.826411 6.132547 4.651852 3.870960 34 H 2.647395 4.612495 5.109530 6.054401 4.137541 35 H 6.407853 4.868184 5.731295 4.899205 6.525043 36 H 6.153338 5.780614 4.319316 6.397736 6.581119 37 H 7.009285 4.632296 5.934584 5.357805 7.592442 38 H 3.677856 5.671845 5.127317 5.626453 3.140402 39 H 4.690072 7.285649 3.373301 7.430872 4.281883 40 H 5.052404 8.513985 2.162603 9.986609 6.332229 41 H 5.781120 9.439604 2.145292 9.847983 5.544020 42 H 1.081150 6.945821 5.172669 8.202909 3.150063 43 H 7.615148 1.080629 9.825363 2.948839 8.472389 44 H 3.136140 8.483316 6.223775 8.498385 1.081456 45 H 9.005946 2.731111 11.351986 2.165336 9.430419 46 H 7.377211 4.041458 8.868300 2.147004 7.039561 47 H 10.741292 5.070965 13.204117 3.408790 10.785273 48 H 9.438750 5.900826 11.160656 3.409767 8.789077 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141687 8.077182 7.520987 8.393963 33 H 5.726912 4.968805 6.830298 6.206228 7.042114 34 H 7.078004 6.518625 8.298436 7.825394 8.634216 35 H 6.239155 4.685533 7.179506 5.872955 7.027558 36 H 7.693923 6.363898 8.753236 7.604920 8.719581 37 H 6.520973 5.546228 7.618160 6.798581 7.744301 38 H 6.947237 5.287124 7.803139 6.362851 7.553257 39 H 8.816957 7.036621 9.704621 8.113035 9.396321 40 H 11.152716 10.249111 12.390748 11.580724 12.592620 41 H 11.227068 9.504569 12.162625 10.585349 11.875639 42 H 9.175491 8.528864 10.292037 9.718112 10.544366 43 H 2.920387 4.323117 4.256625 5.323690 5.300930 44 H 9.611912 8.158388 10.322186 8.977919 10.035318 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359746 3.254419 0.000000 34 H 9.995510 2.607707 1.779207 0.000000 35 H 8.269364 3.059453 4.260707 4.746758 0.000000 36 H 9.998974 2.497796 4.715416 4.528802 1.776171 37 H 9.053521 2.474964 4.853550 4.877972 1.774253 38 H 8.720716 4.034410 2.598003 3.460426 3.488485 39 H 10.545588 4.314899 4.529921 4.582021 3.542635 40 H 13.950595 4.493970 6.149612 4.651046 6.443963 41 H 13.021036 5.801975 6.602776 6.117936 5.556871 42 H 11.815365 4.914413 3.582834 2.547754 6.843736 43 H 6.635426 5.144819 4.667954 5.394806 5.924300 44 H 11.012774 6.969254 4.765677 5.189723 7.119831 45 H 4.581345 6.841914 5.913979 7.086185 6.709237 46 H 4.597525 5.574531 4.499351 6.023935 3.819624 47 H 2.675550 8.954859 7.709772 9.131235 8.201748 48 H 2.676028 8.049923 6.707807 8.356780 6.084877 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163711 4.706428 2.416179 0.000000 40 H 4.939748 6.139083 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420310 7.186798 4.508975 5.358824 4.694177 43 H 6.815410 5.592010 6.667448 8.346790 9.353491 44 H 7.264909 8.338175 3.664636 4.667072 7.150659 45 H 8.008661 6.741336 7.464002 9.318900 11.187813 46 H 5.527940 4.924911 4.392476 6.023764 9.496653 47 H 9.741287 8.536235 8.827631 10.760003 13.291291 48 H 7.847325 7.205638 6.459327 8.091256 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243158 0.000000 43 H 10.485036 7.610278 0.000000 44 H 5.812577 4.167134 9.292785 0.000000 45 H 11.663405 9.204537 2.256690 10.073596 0.000000 46 H 8.488640 7.991853 4.794803 7.426667 4.297770 47 H 13.212220 11.095347 4.704869 11.240333 2.452713 48 H 10.531467 10.134515 6.345762 8.960538 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739709 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794020670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1624 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 814 237. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003053 -0.000002137 2 9 0.000000417 -0.000002208 -0.000000463 3 9 -0.000000231 0.000001483 0.000000272 4 8 -0.000000289 0.000001465 0.000000614 5 7 0.000000137 -0.000000902 0.000002928 6 7 0.000000149 -0.000000216 -0.000001495 7 7 -0.000000231 0.000000418 0.000003760 8 7 -0.000000027 -0.000000935 0.000005374 9 7 -0.000000354 0.000002220 -0.000000587 10 6 -0.000000003 0.000000104 0.000000179 11 6 0.000000074 -0.000000338 -0.000001611 12 6 0.000000177 -0.000001268 0.000001401 13 6 -0.000000044 0.000000467 0.000000165 14 6 -0.000000108 0.000001052 -0.000002742 15 6 0.000000188 -0.000001126 -0.000001563 16 6 0.000000079 -0.000000720 -0.000000099 17 6 -0.000000382 0.000001989 0.000000516 18 6 0.000000237 -0.000001227 -0.000001568 19 6 0.000000084 -0.000000396 -0.000000101 20 6 -0.000000439 0.000002351 0.000000588 21 6 0.000000213 -0.000001807 0.000004001 22 6 0.000000544 -0.000002802 -0.000001982 23 6 -0.000000241 0.000001160 0.000000179 24 6 0.000000141 -0.000000500 -0.000001385 25 6 -0.000000048 0.000000235 0.000005100 26 6 0.000000273 -0.000001381 -0.000001657 27 6 -0.000000180 0.000001086 -0.000000926 28 6 0.000000159 -0.000000686 -0.000001429 29 6 -0.000000292 0.000001796 -0.000000732 30 6 -0.000000114 0.000000925 -0.000000995 31 6 -0.000000316 0.000001617 -0.000000725 32 1 0.000000263 -0.000001292 -0.000001966 33 1 0.000000214 -0.000001437 0.000001409 34 1 0.000000402 -0.000002412 0.000000996 35 1 -0.000000295 0.000002005 -0.000002386 36 1 -0.000000209 0.000001550 -0.000002723 37 1 -0.000000026 0.000000692 -0.000003969 38 1 -0.000000305 0.000001521 0.000001810 39 1 -0.000000534 0.000002904 0.000000789 40 1 0.000000237 -0.000001330 -0.000000382 41 1 -0.000000642 0.000003552 0.000000842 42 1 0.000000410 -0.000002878 0.000003612 43 1 0.000000695 -0.000003760 -0.000002187 44 1 -0.000000374 0.000001254 0.000006057 45 1 0.000000517 -0.000002608 -0.000002065 46 1 -0.000000298 0.000001772 -0.000000717 47 1 0.000000283 -0.000001372 -0.000001667 48 1 -0.000000529 0.000003037 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 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 0.000000096 RMS 0.000000017 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= 1.00D-11 DEPred=-2.75D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.13843362D-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: 0.68844 0.31156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.439344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716888 2.570070 2 9 0 -3.569141 -1.124057 1.740369 3 9 0 -7.011476 -1.113598 -1.428646 4 8 0 -0.871652 0.275447 -1.264317 5 7 0 -2.122067 2.042584 0.714939 6 7 0 1.547887 -1.021101 0.236547 7 7 0 -1.813702 2.737688 -0.402143 8 7 0 -3.474246 3.765176 0.724618 9 7 0 8.648134 0.957588 -1.666380 10 6 0 -1.559277 -0.214785 -0.140720 11 6 0 -0.888224 -1.566558 0.262672 12 6 0 -1.431728 0.804089 1.016683 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806522 -2.523755 -0.929629 15 6 0 0.476515 -1.386720 0.873043 16 6 0 -3.968856 -0.899542 0.467969 17 6 0 -3.518356 -0.256792 -1.770156 18 6 0 2.650206 -0.972067 1.061015 19 6 0 -5.304776 -1.125914 0.179650 20 6 0 -4.850680 -0.470448 -2.111015 21 6 0 -3.113228 2.666940 1.370262 22 6 0 2.403005 -1.318245 2.367219 23 6 0 -5.723124 -0.901912 -1.123828 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654860 3.758623 -0.352589 26 6 0 5.122835 -0.581174 1.259925 27 6 0 4.015322 -0.150192 -0.842180 28 6 0 6.332337 -0.190384 0.709822 29 6 0 5.219937 0.242330 -1.403905 30 6 0 6.388329 0.225265 -0.629189 31 6 0 7.633878 0.628822 -1.201113 32 1 0 -1.530540 -2.010860 1.029085 33 1 0 -0.372756 1.027408 1.169514 34 1 0 -1.852049 0.410568 1.942028 35 1 0 -0.151249 -2.114451 -1.699849 36 1 0 -1.797562 -2.688139 -1.360262 37 1 0 -0.407129 -3.488988 -0.607536 38 1 0 -1.065085 1.231416 -1.326219 39 1 0 -2.813444 0.072281 -2.525208 40 1 0 -5.990429 -1.464583 0.947114 41 1 0 -5.210739 -0.308457 -3.120713 42 1 0 -3.527648 2.296565 2.297605 43 1 0 3.086166 -1.357602 3.203581 44 1 0 -2.668034 4.520428 -1.120070 45 1 0 5.101823 -0.905783 2.294942 46 1 0 3.106848 -0.138737 -1.433670 47 1 0 7.236258 -0.206895 1.309273 48 1 0 5.262445 0.563391 -2.439319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334422 8.720328 3.128545 4.804538 7 N 5.937190 4.752367 6.550035 2.773704 1.351344 8 N 7.162651 4.994532 6.399296 4.786185 2.189932 9 N 9.353060 12.853054 15.797775 9.552659 11.083552 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840940 12 C 3.678122 2.968164 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258187 9.978303 4.400789 5.655306 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143081 5.873796 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637318 11.138141 5.197246 6.608149 25 C 7.079316 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722156 12.439992 6.560448 7.724619 27 C 4.975928 8.071063 11.084330 4.923605 6.700779 28 C 6.078851 9.998652 13.545579 7.484095 8.744320 29 C 6.293704 9.434053 12.306364 6.093278 7.850824 30 C 6.767361 10.324083 13.490236 7.287883 8.805463 31 C 8.192129 11.714629 14.750396 8.513102 10.042333 32 H 2.768076 2.334147 6.073399 3.304698 4.108407 33 H 3.279247 3.895067 7.443584 2.595741 2.072995 34 H 3.419289 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949542 6.938153 2.533827 5.195793 36 H 4.783438 3.898559 5.446903 3.106341 5.176051 37 H 3.817936 4.593896 7.066406 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872046 3.465961 6.136059 4.881241 2.131899 43 H 2.446990 6.818258 11.112130 6.188156 6.699276 44 H 8.012783 6.391738 7.120601 4.611688 3.131302 45 H 4.435238 8.691422 12.674396 7.053087 7.960771 46 H 4.906617 7.457493 10.165179 4.003585 6.059392 47 H 6.777928 10.852819 14.536720 8.520224 9.643217 48 H 7.117244 9.915351 12.429115 6.252255 8.165070 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687239 12.670892 0.000000 10 C 3.232173 2.974924 4.500668 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431971 1.547241 13 C 4.673631 3.425574 4.414787 11.831379 1.535104 14 C 3.026744 5.382883 7.028794 10.102132 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316390 4.697883 12.930306 2.577881 17 C 5.502530 3.707318 4.733082 12.227385 2.548493 18 C 1.377410 5.985782 7.750067 6.865668 4.442678 19 C 6.853700 5.239608 5.250771 14.227877 3.868017 20 C 6.837830 4.736624 5.279763 13.581420 3.844575 21 C 6.050863 2.198907 1.324127 12.266732 3.605852 22 C 2.315013 6.473065 7.942379 7.775022 4.817370 23 C 7.398137 5.389907 5.500538 14.501212 4.333159 24 C 2.454108 6.699945 8.594398 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718768 4.127126 26 C 3.744475 7.867202 9.648167 4.833092 6.837154 27 C 2.830260 6.520047 8.595265 4.834193 5.618930 28 C 4.879041 8.727430 10.574296 3.510996 7.937354 29 C 4.215601 7.530101 9.619244 3.511841 6.911029 30 C 5.072751 8.581209 10.565706 2.592061 7.974753 31 C 6.467488 9.713004 11.701947 1.163303 9.292481 32 H 3.329333 4.967626 6.101909 10.939955 2.143632 33 H 2.959001 2.733402 4.160834 9.456407 2.160460 34 H 4.064223 3.303346 3.920077 11.116370 2.194224 35 H 2.798590 5.290656 7.175678 9.320284 2.832341 36 H 4.064584 5.509796 6.985934 11.067863 2.767949 37 H 3.259607 6.386872 7.987787 10.143519 3.502252 38 H 3.787307 1.919167 4.053385 9.723030 1.934201 39 H 5.276740 3.551237 4.963416 11.527754 2.709451 40 H 7.584707 6.076563 5.807845 15.066014 4.730802 41 H 7.580111 5.311260 5.864850 13.992366 4.714054 42 H 6.404367 3.228132 2.152663 12.874614 4.015818 43 H 3.358992 7.333577 8.684878 7.746749 5.836995 44 H 7.093867 2.103204 2.150176 11.876361 4.960919 45 H 4.108619 8.268836 9.891043 5.633875 7.126021 46 H 2.449193 5.792209 7.950443 5.653488 4.842543 47 H 5.845617 9.669607 11.438271 3.493412 8.914257 48 H 4.844462 7.677859 9.828107 3.495099 7.240511 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490295 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451840 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586221 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573360 7.050613 5.333497 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172385 6.703762 8.343259 6.612492 4.731477 27 C 5.222218 5.834071 7.068997 5.375094 4.122396 28 C 7.364123 7.833508 9.448035 7.687375 5.979006 29 C 6.584769 7.100667 8.339052 6.647884 5.508026 30 C 7.546806 8.012317 9.451811 7.708000 6.309100 31 C 8.921244 9.334589 10.751232 9.014034 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648700 4.949810 40 H 5.148917 5.092491 3.427728 5.613991 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465052 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359828 6.873493 8.608862 6.922734 4.862775 46 H 4.569119 5.243265 6.226868 4.610513 3.714436 47 H 8.303690 8.731648 10.430331 8.664112 6.875784 48 H 7.047565 7.537496 8.590401 6.974381 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777040 4.309821 6.823135 4.539403 4.998123 22 C 6.662063 7.301169 1.373723 8.014507 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806377 1.470258 9.272540 9.174834 25 C 4.909013 4.344960 7.247167 5.582476 5.079245 26 C 9.131671 9.162794 2.511227 10.497562 10.528367 27 C 8.125585 7.591364 2.482171 9.426579 8.962059 28 C 10.328407 10.158289 3.780536 11.686688 11.536699 29 C 9.446783 8.760195 3.762194 10.730764 10.120542 30 C 10.475698 9.983816 4.273635 11.798670 11.357603 31 C 11.821387 11.201805 5.702373 13.129903 12.565847 32 H 2.737748 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626013 5.471877 5.749542 34 H 2.893114 4.123379 4.791468 4.169900 5.118118 35 H 4.555169 3.846199 4.095798 5.573917 4.995643 36 H 3.355001 3.006758 5.346973 4.136717 3.847508 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709088 4.802749 7.097815 4.399691 5.370540 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536674 45 H 9.252843 9.552680 2.745432 10.621686 10.892855 46 H 7.366183 6.634793 2.669534 8.621643 7.993190 47 H 11.257981 11.186916 4.656071 12.625299 12.564310 48 H 9.788229 8.844373 4.629661 11.017209 10.171131 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812900 2.538933 9.809071 0.000000 25 C 2.090476 7.665112 5.632907 7.936442 0.000000 26 C 8.854104 3.027680 11.109455 1.403571 9.051331 27 C 7.977929 3.776792 9.771476 1.403093 7.746604 28 C 9.890357 4.411200 12.214855 2.425722 9.873859 29 C 9.111332 4.959020 11.006285 2.426447 8.688038 30 C 10.011951 5.219549 12.173845 2.803580 9.712899 31 C 11.236822 6.624658 13.444650 4.232337 10.787668 32 H 4.950062 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651834 3.870960 34 H 2.647395 4.612490 5.109530 6.054385 4.137541 35 H 6.407854 4.868182 5.731303 4.899210 6.525042 36 H 6.153342 5.780613 4.319322 6.397741 6.581118 37 H 7.009287 4.632295 5.934586 5.357814 7.592442 38 H 3.677857 5.671852 5.127317 5.626450 3.140401 39 H 4.690076 7.285653 3.373301 7.430877 4.281885 40 H 5.052407 8.513979 2.162603 9.986604 6.332229 41 H 5.781124 9.439606 2.145292 9.847987 5.544021 42 H 1.081150 6.945814 5.172676 8.202887 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472395 44 H 3.136140 8.483320 6.223774 8.498371 1.081456 45 H 9.005912 2.731111 11.351982 2.165337 9.430389 46 H 7.377208 4.041458 8.868305 2.147003 7.039562 47 H 10.741252 5.070965 13.204113 3.408790 10.785237 48 H 9.438735 5.900826 11.160661 3.409767 8.789066 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809163 6.141686 8.077184 7.520987 8.393963 33 H 5.726888 4.968791 6.830272 6.206211 7.042091 34 H 7.077982 6.518613 8.298413 7.825379 8.634195 35 H 6.239164 4.685534 7.179515 5.872958 7.027565 36 H 7.693931 6.363899 8.753244 7.604922 8.719588 37 H 6.520990 5.546233 7.618178 6.798589 7.744314 38 H 6.947229 5.287123 7.803129 6.362847 7.553249 39 H 8.816959 7.036627 9.704624 8.113041 9.396325 40 H 11.152708 10.249110 12.390740 11.580722 12.592615 41 H 11.227071 9.504576 12.162629 10.585357 11.875645 42 H 9.175457 8.528849 10.292000 9.718091 10.544335 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611887 8.158380 10.322157 8.977904 10.035293 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359721 3.254421 0.000000 34 H 9.995488 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260702 4.746757 0.000000 36 H 9.998981 2.497796 4.715414 4.528805 1.776171 37 H 9.053535 2.474963 4.853548 4.877972 1.774253 38 H 8.720707 4.034410 2.598004 3.460426 3.488484 39 H 10.545592 4.314896 4.529922 4.582021 3.542640 40 H 13.950590 4.493967 6.149611 4.651046 6.443970 41 H 13.021042 5.801971 6.602776 6.117936 5.556879 42 H 11.815331 4.914417 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667959 5.394804 5.924297 44 H 11.012745 6.969254 4.765678 5.189724 7.119830 45 H 4.581345 6.841918 5.913953 7.086161 6.709248 46 H 4.597524 5.574529 4.499345 6.023930 3.819620 47 H 2.675549 8.954862 7.709743 9.131208 8.201759 48 H 2.676028 8.049922 6.707793 8.356769 6.084878 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939758 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420317 7.186801 4.508976 5.358829 4.694183 43 H 6.815408 5.592006 6.667457 8.346795 9.353483 44 H 7.264906 8.338174 3.664635 4.667073 7.150658 45 H 8.008672 6.741357 7.463993 9.318901 11.187804 46 H 5.527936 4.924908 4.392481 6.023773 9.496654 47 H 9.741298 8.536256 8.827619 10.760004 13.291282 48 H 7.847325 7.205642 6.459325 8.091264 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812578 4.167134 9.292793 0.000000 45 H 11.663407 9.204499 2.256688 10.073567 0.000000 46 H 8.488650 7.991848 4.794805 7.426670 4.297771 47 H 13.212223 11.095304 4.704869 11.240297 2.452713 48 H 10.531477 10.134499 6.345764 8.960528 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796837462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3244 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000593 -0.000003089 -0.000002076 2 9 0.000000377 -0.000002209 -0.000000502 3 9 -0.000000277 0.000001477 0.000000248 4 8 -0.000000279 0.000001452 0.000000628 5 7 0.000000102 -0.000000939 0.000002928 6 7 0.000000049 -0.000000317 -0.000001418 7 7 -0.000000147 0.000000425 0.000003836 8 7 0.000000034 -0.000000968 0.000005318 9 7 -0.000000425 0.000002199 -0.000000550 10 6 -0.000000007 0.000000121 0.000000178 11 6 0.000000146 -0.000000414 -0.000001572 12 6 0.000000198 -0.000001272 0.000001350 13 6 -0.000000093 0.000000444 0.000000208 14 6 -0.000000131 0.000001068 -0.000002741 15 6 0.000000223 -0.000000974 -0.000001690 16 6 0.000000168 -0.000000693 -0.000000109 17 6 -0.000000373 0.000001991 0.000000527 18 6 0.000000299 -0.000001204 -0.000001612 19 6 0.000000039 -0.000000395 -0.000000146 20 6 -0.000000415 0.000002356 0.000000566 21 6 0.000000224 -0.000001740 0.000003937 22 6 0.000000531 -0.000002754 -0.000001992 23 6 -0.000000196 0.000001143 0.000000259 24 6 0.000000116 -0.000000511 -0.000001401 25 6 -0.000000193 0.000000271 0.000005169 26 6 0.000000231 -0.000001391 -0.000001687 27 6 -0.000000191 0.000001085 -0.000000868 28 6 0.000000134 -0.000000730 -0.000001370 29 6 -0.000000401 0.000001810 -0.000000745 30 6 -0.000000198 0.000000885 -0.000000932 31 6 -0.000000045 0.000001703 -0.000000862 32 1 0.000000287 -0.000001313 -0.000001968 33 1 0.000000223 -0.000001437 0.000001417 34 1 0.000000394 -0.000002392 0.000000984 35 1 -0.000000298 0.000001997 -0.000002386 36 1 -0.000000208 0.000001544 -0.000002728 37 1 -0.000000024 0.000000684 -0.000003981 38 1 -0.000000323 0.000001528 0.000001792 39 1 -0.000000528 0.000002918 0.000000791 40 1 0.000000252 -0.000001332 -0.000000373 41 1 -0.000000648 0.000003550 0.000000842 42 1 0.000000409 -0.000002873 0.000003605 43 1 0.000000722 -0.000003766 -0.000002164 44 1 -0.000000370 0.000001237 0.000006080 45 1 0.000000514 -0.000002629 -0.000002058 46 1 -0.000000291 0.000001791 -0.000000717 47 1 0.000000312 -0.000001390 -0.000001670 48 1 -0.000000516 0.000003056 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000024 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= 1.46D-11 DEPred=-2.44D-12 R=-5.97D+00 Trust test=-5.97D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-9.36849847D-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: 0.41245 0.58755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.131562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716869 2.570077 2 9 0 -3.569145 -1.124061 1.740367 3 9 0 -7.011470 -1.113607 -1.428659 4 8 0 -0.871651 0.275454 -1.264310 5 7 0 -2.122076 2.042586 0.714943 6 7 0 1.547889 -1.021098 0.236549 7 7 0 -1.813709 2.737692 -0.402135 8 7 0 -3.474261 3.765172 0.724619 9 7 0 8.648140 0.957566 -1.666390 10 6 0 -1.559277 -0.214781 -0.140716 11 6 0 -0.888222 -1.566553 0.262676 12 6 0 -1.431735 0.804092 1.016689 13 6 0 -3.037258 -0.461096 -0.474550 14 6 0 -0.806519 -2.523750 -0.929625 15 6 0 0.476516 -1.386712 0.873046 16 6 0 -3.968857 -0.899545 0.467966 17 6 0 -3.518352 -0.256790 -1.770157 18 6 0 2.650208 -0.972060 1.061016 19 6 0 -5.304775 -1.125921 0.179643 20 6 0 -4.850674 -0.470449 -2.111020 21 6 0 -3.113242 2.666936 1.370263 22 6 0 2.403006 -1.318229 2.367223 23 6 0 -5.723120 -0.901918 -1.123836 24 6 0 3.945442 -0.566071 0.496038 25 6 0 -2.654871 3.758624 -0.352584 26 6 0 5.122840 -0.581184 1.259921 27 6 0 4.015324 -0.150187 -0.842180 28 6 0 6.332343 -0.190398 0.709815 29 6 0 5.219939 0.242329 -1.403908 30 6 0 6.388334 0.225254 -0.629195 31 6 0 7.633883 0.628806 -1.201121 32 1 0 -1.530537 -2.010857 1.029090 33 1 0 -0.372764 1.027414 1.169523 34 1 0 -1.852057 0.410569 1.942032 35 1 0 -0.151247 -2.114444 -1.699845 36 1 0 -1.797558 -2.688137 -1.360257 37 1 0 -0.407123 -3.488982 -0.607532 38 1 0 -1.065086 1.231422 -1.326212 39 1 0 -2.813439 0.072286 -2.525207 40 1 0 -5.990429 -1.464593 0.947104 41 1 0 -5.210731 -0.308459 -3.120719 42 1 0 -3.527665 2.296558 2.297603 43 1 0 3.086167 -1.357580 3.203585 44 1 0 -2.668044 4.520431 -1.120064 45 1 0 5.101829 -0.905797 2.294936 46 1 0 3.106848 -0.138725 -1.433667 47 1 0 7.236265 -0.206917 1.309263 48 1 0 5.262446 0.563393 -2.439320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615393 4.273546 6.297133 0.000000 5 N 5.081757 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334426 8.720327 3.128545 4.804546 7 N 5.937182 4.752369 6.550037 2.773705 1.351343 8 N 7.162645 4.994532 6.399293 4.786185 2.189932 9 N 9.353060 12.853062 15.797774 9.552662 11.083572 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678116 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914325 4.089020 6.382708 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024672 4.305550 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258192 9.978304 4.400787 5.655312 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965107 3.836207 6.109227 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143076 5.873796 23 C 7.497423 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637324 11.138141 5.197246 6.608161 25 C 7.079309 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722164 12.439993 6.560449 7.724635 27 C 4.975927 8.071068 11.084328 4.923604 6.700788 28 C 6.078851 9.998661 13.545580 7.484097 8.744338 29 C 6.293704 9.434059 12.306362 6.093279 7.850837 30 C 6.767361 10.324090 13.490235 7.287885 8.805480 31 C 8.192129 11.714637 14.750395 8.513105 10.042352 32 H 2.768077 2.334147 6.073402 3.304698 4.108406 33 H 3.279238 3.895068 7.443584 2.595742 2.072995 34 H 3.419285 2.311741 6.348560 3.355605 2.059644 35 H 4.382085 4.949539 6.938147 2.533828 5.195793 36 H 4.783440 3.898554 5.446899 3.106345 5.176051 37 H 3.817942 4.593894 7.066404 3.849431 5.940391 38 H 5.212321 4.606791 6.392898 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324151 3.854690 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872042 3.465958 6.136054 4.881240 2.131899 43 H 2.446990 6.818263 11.112133 6.188151 6.699273 44 H 8.012775 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691431 12.674398 7.053088 7.960788 46 H 4.906617 7.457496 10.165175 4.003583 6.059397 47 H 6.777928 10.852829 14.536722 8.520227 9.643238 48 H 7.117244 9.915356 12.429111 6.252256 8.165082 6 7 8 9 10 6 N 0.000000 7 N 5.082988 0.000000 8 N 6.954753 2.254490 0.000000 9 N 7.612480 10.687257 12.670919 0.000000 10 C 3.232176 2.974925 4.500667 10.387177 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580237 2.428534 3.609047 10.431986 1.547241 13 C 4.673632 3.425575 4.414785 11.831383 1.535104 14 C 3.026741 5.382885 7.028792 10.102126 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697881 12.930311 2.577881 17 C 5.502529 3.707319 4.733079 12.227385 2.548493 18 C 1.377410 5.985786 7.750075 6.865668 4.442679 19 C 6.853702 5.239610 5.250768 14.227880 3.868017 20 C 6.837829 4.736625 5.279759 13.581418 3.844575 21 C 6.050872 2.198907 1.324127 12.266757 3.605851 22 C 2.315013 6.473062 7.942379 7.775022 4.817369 23 C 7.398136 5.389908 5.500535 14.501212 4.333159 24 C 2.454108 6.699954 8.594412 5.395640 5.552548 25 C 6.391871 1.323749 1.353444 11.718791 4.127126 26 C 3.744475 7.867216 9.648187 4.833093 6.837158 27 C 2.830260 6.520054 8.595277 4.834193 5.618932 28 C 4.879041 8.727446 10.574320 3.510996 7.937359 29 C 4.215601 7.530112 9.619260 3.511841 6.911033 30 C 5.072751 8.581224 10.565728 2.592061 7.974758 31 C 6.467488 9.713021 11.701972 1.163303 9.292486 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959012 2.733401 4.160835 9.456426 2.160460 34 H 4.064232 3.303346 3.920077 11.116387 2.194224 35 H 2.798587 5.290658 7.175677 9.320278 2.832340 36 H 4.064582 5.509799 6.985932 11.067858 2.767950 37 H 3.259601 6.386873 7.987786 10.143508 3.502252 38 H 3.787309 1.919168 4.053385 9.723038 1.934201 39 H 5.276738 3.551237 4.963413 11.527752 2.709451 40 H 7.584709 6.076564 5.807843 15.066018 4.730801 41 H 7.580109 5.311261 5.864846 13.992362 4.714054 42 H 6.404377 3.228132 2.152663 12.874641 4.015816 43 H 3.358992 7.333571 8.684877 7.746748 5.836993 44 H 7.093873 2.103204 2.150176 11.876384 4.960919 45 H 4.108618 8.268850 9.891066 5.633875 7.126026 46 H 2.449194 5.792211 7.950448 5.653489 4.842544 47 H 5.845616 9.669625 11.438299 3.493412 8.914262 48 H 4.844463 7.677869 9.828121 3.495099 7.240514 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451847 5.913233 4.280111 2.220857 19 C 4.439255 4.407497 2.451854 4.839288 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180832 6.531314 24 C 4.941633 5.573370 7.050614 5.333493 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172384 6.703775 8.343262 6.612486 4.731477 27 C 5.222218 5.834080 7.068998 5.375092 4.122396 28 C 7.364122 7.833523 9.448038 7.687368 5.979006 29 C 6.584769 7.100678 8.339053 6.647881 5.508026 30 C 7.546805 8.012331 9.451813 7.707995 6.309100 31 C 8.921244 9.334604 10.751235 9.014028 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712856 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940811 6.407419 5.623994 43 H 4.948574 5.465050 7.199215 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359827 6.873507 8.608865 6.922726 4.862774 46 H 4.569120 5.243270 6.226866 4.610514 3.714437 47 H 8.303689 8.731664 10.430335 8.664104 6.875784 48 H 7.047565 7.537506 8.590401 6.974379 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777037 4.309818 6.823144 4.539400 4.998119 22 C 6.662065 7.301167 1.373723 8.014511 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921371 7.806376 1.470258 9.272542 9.174833 25 C 4.909013 4.344959 7.247172 5.582476 5.079244 26 C 9.131676 9.162794 2.511226 10.497566 10.528366 27 C 8.125587 7.591361 2.482171 9.426580 8.962056 28 C 10.328412 10.158290 3.780536 11.686693 11.536698 29 C 9.446785 8.760193 3.762194 10.730765 10.120539 30 C 10.475702 9.983816 4.273635 11.798672 11.357601 31 C 11.821391 11.201805 5.702373 13.129906 12.565845 32 H 2.737750 3.855378 4.307987 3.968569 4.822495 33 H 4.139715 4.492841 3.626021 5.471877 5.749542 34 H 2.893114 4.123379 4.791476 4.169901 5.118118 35 H 4.555165 3.846195 4.095796 5.573912 4.995638 36 H 3.354996 3.006758 5.346972 4.136711 3.847506 37 H 4.532971 4.634491 4.297234 5.494606 5.578276 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709084 4.802744 7.097826 4.399686 5.370535 43 H 7.580684 8.340834 2.220200 8.922208 9.592991 44 H 5.795696 4.895660 7.950369 6.365758 5.536674 45 H 9.252849 9.552681 2.745432 10.621691 10.892856 46 H 7.366183 6.634789 2.669534 8.621642 7.993185 47 H 11.257987 11.186917 4.656070 12.625304 12.564311 48 H 9.788230 8.844370 4.629661 11.017209 10.171127 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076290 8.854080 0.000000 24 C 7.812914 2.538933 9.809071 0.000000 25 C 2.090476 7.665110 5.632907 7.936452 0.000000 26 C 8.854124 3.027680 11.109456 1.403571 9.051348 27 C 7.977941 3.776791 9.771474 1.403093 7.746613 28 C 9.890381 4.411200 12.214856 2.425722 9.873879 29 C 9.111347 4.959019 11.006283 2.426447 8.688052 30 C 10.011972 5.219549 12.173845 2.803580 9.712918 31 C 11.236846 6.624658 13.444650 4.232337 10.787689 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826412 6.132546 4.651847 3.870960 34 H 2.647395 4.612493 5.109530 6.054397 4.137541 35 H 6.407853 4.868183 5.731297 4.899206 6.525043 36 H 6.153339 5.780614 4.319318 6.397737 6.581119 37 H 7.009286 4.632296 5.934585 5.357807 7.592442 38 H 3.677856 5.671847 5.127317 5.626452 3.140401 39 H 4.690073 7.285650 3.373301 7.430874 4.281884 40 H 5.052405 8.513984 2.162603 9.986607 6.332229 41 H 5.781121 9.439605 2.145292 9.847984 5.544020 42 H 1.081150 6.945819 5.172671 8.202903 3.150063 43 H 7.615148 1.080629 9.825362 2.948840 8.472391 44 H 3.136140 8.483317 6.223775 8.498381 1.081456 45 H 9.005934 2.731111 11.351984 2.165336 9.430407 46 H 7.377214 4.041458 8.868302 2.147003 7.039565 47 H 10.741279 5.070965 13.204116 3.408790 10.785260 48 H 9.438749 5.900826 11.160658 3.409767 8.789077 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141687 8.077183 7.520987 8.393963 33 H 5.726904 4.968803 6.830289 6.206225 7.042108 34 H 7.077997 6.518623 8.298429 7.825391 8.634210 35 H 6.239159 4.685532 7.179509 5.872955 7.027560 36 H 7.693926 6.363897 8.753238 7.604919 8.719583 37 H 6.520979 5.546228 7.618166 6.798582 7.744304 38 H 6.947234 5.287125 7.803136 6.362851 7.553255 39 H 8.816957 7.036623 9.704622 8.113037 9.396322 40 H 11.152713 10.249111 12.390746 11.580724 12.592619 41 H 11.227069 9.504571 12.162626 10.585352 11.875641 42 H 9.175480 8.528862 10.292025 9.718108 10.544358 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611903 8.158388 10.322177 8.977917 10.035311 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359739 3.254420 0.000000 34 H 9.995504 2.607708 1.779207 0.000000 35 H 8.269365 3.059453 4.260706 4.746758 0.000000 36 H 9.998976 2.497796 4.715415 4.528803 1.776171 37 H 9.053525 2.474964 4.853549 4.877972 1.774253 38 H 8.720714 4.034410 2.598004 3.460426 3.488485 39 H 10.545589 4.314898 4.529922 4.582021 3.542637 40 H 13.950594 4.493969 6.149612 4.651046 6.443965 41 H 13.021038 5.801974 6.602776 6.117936 5.556874 42 H 11.815356 4.914415 3.582834 2.547754 6.843737 43 H 6.635427 5.144819 4.667956 5.394805 5.924299 44 H 11.012766 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913969 7.086176 6.709241 46 H 4.597525 5.574530 4.499353 6.023936 3.819620 47 H 2.675550 8.954860 7.709762 9.131226 8.201752 48 H 2.676029 8.049922 6.707805 8.356779 6.084876 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163710 4.706428 2.416179 0.000000 40 H 4.939751 6.139084 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420312 7.186799 4.508975 5.358825 4.694178 43 H 6.815410 5.592009 6.667451 8.346791 9.353489 44 H 7.264908 8.338174 3.664635 4.667072 7.150659 45 H 8.008665 6.741344 7.463998 9.318900 11.187810 46 H 5.527937 4.924907 4.392480 6.023768 9.496654 47 H 9.741291 8.536243 8.827626 10.760003 13.291288 48 H 7.847323 7.205637 6.459329 8.091259 11.925091 41 42 43 44 45 41 H 0.000000 42 H 6.243160 0.000000 43 H 10.485037 7.610276 0.000000 44 H 5.812577 4.167134 9.292787 0.000000 45 H 11.663406 9.204524 2.256689 10.073584 0.000000 46 H 8.488644 7.991855 4.794804 7.426672 4.297770 47 H 13.212221 11.095333 4.704869 11.240320 2.452713 48 H 10.531470 10.134513 6.345763 8.960539 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794589092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2138 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2436 764. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.84D-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 0.000000586 -0.000003079 -0.000002112 2 9 0.000000390 -0.000002196 -0.000000543 3 9 -0.000000283 0.000001476 0.000000255 4 8 -0.000000274 0.000001467 0.000000617 5 7 0.000000163 -0.000000975 0.000002940 6 7 0.000000100 -0.000000245 -0.000001430 7 7 -0.000000224 0.000000399 0.000003801 8 7 0.000000066 -0.000000928 0.000005268 9 7 -0.000000369 0.000002226 -0.000000575 10 6 -0.000000013 0.000000095 0.000000171 11 6 0.000000105 -0.000000356 -0.000001563 12 6 0.000000174 -0.000001253 0.000001373 13 6 -0.000000102 0.000000449 0.000000197 14 6 -0.000000120 0.000001054 -0.000002739 15 6 0.000000225 -0.000001069 -0.000001637 16 6 0.000000146 -0.000000716 -0.000000046 17 6 -0.000000370 0.000001986 0.000000533 18 6 0.000000237 -0.000001221 -0.000001611 19 6 0.000000094 -0.000000389 -0.000000105 20 6 -0.000000434 0.000002355 0.000000564 21 6 0.000000223 -0.000001771 0.000003961 22 6 0.000000554 -0.000002782 -0.000002001 23 6 -0.000000202 0.000001161 0.000000210 24 6 0.000000112 -0.000000509 -0.000001403 25 6 -0.000000189 0.000000312 0.000005176 26 6 0.000000290 -0.000001382 -0.000001679 27 6 -0.000000160 0.000001101 -0.000000920 28 6 0.000000161 -0.000000691 -0.000001461 29 6 -0.000000304 0.000001805 -0.000000700 30 6 -0.000000149 0.000000909 -0.000000964 31 6 -0.000000283 0.000001620 -0.000000748 32 1 0.000000274 -0.000001297 -0.000001974 33 1 0.000000221 -0.000001436 0.000001413 34 1 0.000000397 -0.000002407 0.000000990 35 1 -0.000000291 0.000002005 -0.000002391 36 1 -0.000000212 0.000001548 -0.000002727 37 1 -0.000000025 0.000000689 -0.000003974 38 1 -0.000000310 0.000001524 0.000001805 39 1 -0.000000528 0.000002906 0.000000785 40 1 0.000000237 -0.000001329 -0.000000378 41 1 -0.000000646 0.000003550 0.000000840 42 1 0.000000410 -0.000002880 0.000003622 43 1 0.000000717 -0.000003765 -0.000002163 44 1 -0.000000367 0.000001223 0.000006082 45 1 0.000000513 -0.000002620 -0.000002048 46 1 -0.000000293 0.000001776 -0.000000714 47 1 0.000000282 -0.000001377 -0.000001670 48 1 -0.000000527 0.000003041 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -4.82D-11 DEPred=-3.13D-12 R= 1.54D+01 Trust test= 1.54D+01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.59102420D-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= 5.38259592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98309 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 D14 -2.07225 0.00000 0.00000 0.00000 0.00000 -2.07224 D15 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D16 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 -0.00000 -0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 0.00000 0.00000 1.24954 D32 -2.98550 0.00000 0.00000 0.00000 0.00000 -2.98549 D33 -2.99049 0.00000 0.00000 0.00000 0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 0.00000 0.00000 -0.82067 D35 1.22749 0.00000 0.00000 0.00000 0.00000 1.22749 D36 1.17589 0.00000 0.00000 0.00000 0.00000 1.17589 D37 -2.93748 0.00000 0.00000 0.00000 0.00000 -2.93748 D38 -0.88933 0.00000 0.00000 0.00000 0.00000 -0.88932 D39 1.15859 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 -0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93367 0.00000 0.00000 0.00001 0.00001 1.93368 D64 -1.23943 0.00000 0.00000 0.00001 0.00001 -1.23942 D65 -2.16757 0.00000 0.00000 0.00001 0.00001 -2.16756 D66 0.94252 0.00000 0.00000 0.00001 0.00001 0.94253 D67 -0.10431 0.00000 0.00000 0.00001 0.00001 -0.10430 D68 3.00578 0.00000 0.00000 0.00001 0.00001 3.00579 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00334 D104 -3.13253 -0.00000 0.00000 0.00000 0.00000 -3.13253 D105 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00264 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.383527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716892 2.570071 2 9 0 -3.569141 -1.124052 1.740372 3 9 0 -7.011478 -1.113598 -1.428641 4 8 0 -0.871652 0.275440 -1.264320 5 7 0 -2.122063 2.042585 0.714932 6 7 0 1.547886 -1.021102 0.236548 7 7 0 -1.813698 2.737685 -0.402152 8 7 0 -3.474238 3.765180 0.724608 9 7 0 8.648129 0.957602 -1.666376 10 6 0 -1.559276 -0.214788 -0.140721 11 6 0 -0.888225 -1.566560 0.262674 12 6 0 -1.431726 0.804089 1.016680 13 6 0 -3.037260 -0.461099 -0.474549 14 6 0 -0.806524 -2.523760 -0.929625 15 6 0 0.476514 -1.386722 0.873044 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518356 -0.256797 -1.770155 18 6 0 2.650205 -0.972069 1.061016 19 6 0 -5.304776 -1.125911 0.179654 20 6 0 -4.850681 -0.470452 -2.111013 21 6 0 -3.113221 2.666945 1.370255 22 6 0 2.403005 -1.318248 2.367220 23 6 0 -5.723125 -0.901913 -1.123825 24 6 0 3.945438 -0.566072 0.496040 25 6 0 -2.654854 3.758622 -0.352600 26 6 0 5.122838 -0.581194 1.259920 27 6 0 4.015316 -0.150170 -0.842172 28 6 0 6.332338 -0.190399 0.709818 29 6 0 5.219930 0.242355 -1.403897 30 6 0 6.388326 0.225272 -0.629186 31 6 0 7.633874 0.628833 -1.201109 32 1 0 -1.530541 -2.010860 1.029088 33 1 0 -0.372754 1.027407 1.169509 34 1 0 -1.852047 0.410571 1.942025 35 1 0 -0.151251 -2.114458 -1.699845 36 1 0 -1.797564 -2.688144 -1.360258 37 1 0 -0.407132 -3.488993 -0.607530 38 1 0 -1.065084 1.231410 -1.326225 39 1 0 -2.813445 0.072274 -2.525209 40 1 0 -5.990429 -1.464577 0.947119 41 1 0 -5.210741 -0.308464 -3.120711 42 1 0 -3.527641 2.296574 2.297599 43 1 0 3.086166 -1.357605 3.203582 44 1 0 -2.668027 4.520425 -1.120083 45 1 0 5.101829 -0.905821 2.294931 46 1 0 3.106839 -0.138701 -1.433657 47 1 0 7.236262 -0.206926 1.309264 48 1 0 5.262435 0.563434 -2.439305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081768 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334421 8.720328 3.128544 4.804535 7 N 5.937195 4.752367 6.550036 2.773704 1.351343 8 N 7.162656 4.994534 6.399299 4.786185 2.189932 9 N 9.353060 12.853050 15.797774 9.552656 11.083540 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678126 2.968165 6.386763 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836210 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143083 5.873798 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637316 11.138141 5.197246 6.608144 25 C 7.079320 5.390451 6.623939 4.017910 2.090042 26 C 4.703976 8.722157 12.439993 6.560451 7.724624 27 C 4.975927 8.071058 11.084328 4.923598 6.700759 28 C 6.078851 9.998652 13.545580 7.484097 8.744321 29 C 6.293704 9.434048 12.306362 6.093271 7.850804 30 C 6.767360 10.324080 13.490235 7.287880 8.805453 31 C 8.192129 11.714626 14.750396 8.513099 10.042322 32 H 2.768075 2.334147 6.073399 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072995 34 H 3.419293 2.311740 6.348559 3.355605 2.059644 35 H 4.382080 4.949543 6.938155 2.533826 5.195792 36 H 4.783436 3.898561 5.446905 3.106340 5.176052 37 H 3.817933 4.593897 7.066407 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437525 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872050 3.465963 6.136062 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188158 6.699277 44 H 8.012787 6.391739 7.120603 4.611688 3.131302 45 H 4.435237 8.691425 12.674398 7.053093 7.960786 46 H 4.906617 7.457486 10.165175 4.003571 6.059362 47 H 6.777928 10.852820 14.536722 8.520228 9.643225 48 H 7.117244 9.915344 12.429111 6.252244 8.165042 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687226 12.670875 0.000000 10 C 3.232171 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580225 2.428534 3.609047 10.431962 1.547241 13 C 4.673630 3.425574 4.414789 11.831377 1.535104 14 C 3.026745 5.382883 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316391 4.697885 12.930304 2.577881 17 C 5.502530 3.707319 4.733085 12.227384 2.548493 18 C 1.377410 5.985780 7.750065 6.865667 4.442677 19 C 6.853700 5.239608 5.250773 14.227875 3.868017 20 C 6.837830 4.736624 5.279766 13.581418 3.844575 21 C 6.050859 2.198907 1.324127 12.266717 3.605853 22 C 2.315013 6.473067 7.942380 7.775022 4.817371 23 C 7.398136 5.389907 5.500541 14.501211 4.333159 24 C 2.454108 6.699940 8.594392 5.395640 5.552544 25 C 6.391860 1.323749 1.353444 11.718752 4.127126 26 C 3.744475 7.867209 9.648172 4.833093 6.837156 27 C 2.830261 6.520026 8.595242 4.834193 5.618923 28 C 4.879041 8.727432 10.574297 3.510996 7.937355 29 C 4.215601 7.530079 9.619219 3.511841 6.911022 30 C 5.072751 8.581199 10.565693 2.592061 7.974750 31 C 6.467488 9.712992 11.701932 1.163303 9.292478 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958997 2.733403 4.160834 9.456397 2.160460 34 H 4.064220 3.303346 3.920077 11.116362 2.194224 35 H 2.798591 5.290655 7.175679 9.320288 2.832341 36 H 4.064585 5.509796 6.985936 11.067867 2.767949 37 H 3.259609 6.386871 7.987788 10.143526 3.502252 38 H 3.787305 1.919166 4.053385 9.723023 1.934201 39 H 5.276739 3.551237 4.963418 11.527753 2.709451 40 H 7.584707 6.076563 5.807848 15.066012 4.730802 41 H 7.580111 5.311260 5.864853 13.992366 4.714054 42 H 6.404363 3.228132 2.152663 12.874600 4.015819 43 H 3.358992 7.333579 8.684879 7.746748 5.836996 44 H 7.093863 2.103204 2.150176 11.876344 4.960919 45 H 4.108618 8.268852 9.891061 5.633875 7.126027 46 H 2.449195 5.792175 7.950407 5.653489 4.842531 47 H 5.845616 9.669615 11.438280 3.493412 8.914259 48 H 4.844463 7.677827 9.828071 3.495099 7.240502 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586223 6.197325 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180837 6.531313 24 C 4.941633 5.573356 7.050612 5.333498 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172384 6.703766 8.343260 6.612488 4.731477 27 C 5.222219 5.834056 7.068992 5.375102 4.122396 28 C 7.364122 7.833509 9.448035 7.687373 5.979006 29 C 6.584770 7.100652 8.339047 6.647892 5.508026 30 C 7.546806 8.012311 9.451808 7.708003 6.309100 31 C 8.921244 9.334582 10.751230 9.014037 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187726 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359826 6.873504 8.608865 6.922725 4.862773 46 H 4.569121 5.243241 6.226860 4.610528 3.714437 47 H 8.303689 8.731654 10.430333 8.664107 6.875784 48 H 7.047566 7.537476 8.590394 6.974393 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777042 4.309823 6.823132 4.539405 4.998125 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806377 1.470258 9.272539 9.174834 25 C 4.909014 4.344961 7.247165 5.582477 5.079246 26 C 9.131672 9.162796 2.511226 10.497563 10.528368 27 C 8.125580 7.591360 2.482171 9.426576 8.962056 28 C 10.328407 10.158291 3.780536 11.686689 11.536700 29 C 9.446778 8.760191 3.762194 10.730761 10.120539 30 C 10.475695 9.983815 4.273635 11.798668 11.357602 31 C 11.821384 11.201804 5.702373 13.129901 12.565846 32 H 2.737748 3.855375 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123378 4.791466 4.169900 5.118117 35 H 4.555170 3.846200 4.095798 5.573919 4.995645 36 H 3.355002 3.006758 5.346974 4.136718 3.847508 37 H 4.532974 4.634491 4.297239 5.494609 5.578277 38 H 4.023927 2.903512 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709091 4.802751 7.097813 4.399694 5.370543 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795697 4.895662 7.950363 6.365758 5.536676 45 H 9.252846 9.552683 2.745432 10.621688 10.892858 46 H 7.366176 6.634787 2.669534 8.621638 7.993185 47 H 11.257983 11.186918 4.656070 12.625300 12.564312 48 H 9.788222 8.844368 4.629661 11.017204 10.171127 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812894 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632909 7.936436 0.000000 26 C 8.854109 3.027680 11.109456 1.403571 9.051337 27 C 7.977908 3.776791 9.771473 1.403093 7.746580 28 C 9.890359 4.411200 12.214856 2.425722 9.873861 29 C 9.111310 4.959019 11.006282 2.426447 8.688013 30 C 10.011940 5.219548 12.173843 2.803580 9.712887 31 C 11.236809 6.624658 13.444649 4.232337 10.787654 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199773 3.826414 6.132547 4.651829 3.870960 34 H 2.647396 4.612492 5.109529 6.054382 4.137541 35 H 6.407855 4.868181 5.731305 4.899211 6.525042 36 H 6.153343 5.780612 4.319324 6.397742 6.581118 37 H 7.009288 4.632293 5.934587 5.357817 7.592442 38 H 3.677857 5.671854 5.127317 5.626448 3.140401 39 H 4.690077 7.285654 3.373301 7.430876 4.281886 40 H 5.052410 8.513979 2.162603 9.986603 6.332231 41 H 5.781127 9.439607 2.145292 9.847987 5.544023 42 H 1.081150 6.945815 5.172679 8.202881 3.150063 43 H 7.615149 1.080629 9.825360 2.948839 8.472397 44 H 3.136140 8.483322 6.223776 8.498365 1.081456 45 H 9.005928 2.731112 11.351984 2.165336 9.430407 46 H 7.377176 4.041458 8.868301 2.147003 7.039526 47 H 10.741260 5.070965 13.204115 3.408790 10.785246 48 H 9.438704 5.900826 11.160657 3.409767 8.789029 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141688 8.077183 7.520988 8.393964 33 H 5.726892 4.968774 6.830273 6.206193 7.042083 34 H 7.077986 6.518600 8.298414 7.825366 8.634189 35 H 6.239160 4.685543 7.179513 5.872966 7.027568 36 H 7.693928 6.363906 8.753242 7.604929 8.719590 37 H 6.520984 5.546246 7.618175 6.798602 7.744320 38 H 6.947233 5.287110 7.803132 6.362834 7.553244 39 H 8.816961 7.036624 9.704625 8.113037 9.396324 40 H 11.152709 10.249106 12.390740 11.580719 12.592613 41 H 11.227072 9.504574 12.162630 10.585355 11.875644 42 H 9.175462 8.528829 10.292001 9.718070 10.544324 43 H 2.920387 4.323117 4.256625 5.323690 5.300931 44 H 9.611894 8.158356 10.322160 8.977878 10.035280 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359712 3.254422 0.000000 34 H 9.995481 2.607710 1.779207 0.000000 35 H 8.269374 3.059453 4.260701 4.746757 0.000000 36 H 9.998985 2.497797 4.715414 4.528805 1.776171 37 H 9.053542 2.474963 4.853547 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460425 3.488483 39 H 10.545590 4.314895 4.529922 4.582021 3.542640 40 H 13.950588 4.493967 6.149611 4.651045 6.443972 41 H 13.021042 5.801970 6.602777 6.117935 5.556880 42 H 11.815318 4.914419 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667961 5.394805 5.924296 44 H 11.012730 6.969254 4.765678 5.189724 7.119829 45 H 4.581345 6.841915 5.913967 7.086171 6.709239 46 H 4.597525 5.574531 4.499317 6.023910 3.819636 47 H 2.675549 8.954861 7.709749 9.131214 8.201754 48 H 2.676028 8.049924 6.707769 8.356751 6.084891 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939760 6.139088 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420319 7.186803 4.508976 5.358831 4.694186 43 H 6.815408 5.592005 6.667459 8.346796 9.353483 44 H 7.264906 8.338173 3.664634 4.667074 7.150660 45 H 8.008664 6.741343 7.464003 9.318904 11.187806 46 H 5.527949 4.924930 4.392458 6.023766 9.496649 47 H 9.741294 8.536249 8.827625 10.760007 13.291283 48 H 7.847336 7.205661 6.459306 8.091258 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812579 4.167134 9.292795 0.000000 45 H 11.663409 9.204514 2.256690 10.073586 0.000000 46 H 8.488646 7.991819 4.794803 7.426632 4.297770 47 H 13.212225 11.095311 4.704870 11.240308 2.452713 48 H 10.531473 10.134469 6.345762 8.960488 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797765275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1286 574. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 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 0.000000585 -0.000003081 -0.000002034 2 9 0.000000374 -0.000002203 -0.000000556 3 9 -0.000000268 0.000001473 0.000000250 4 8 -0.000000264 0.000001459 0.000000627 5 7 0.000000254 -0.000000922 0.000002740 6 7 0.000000086 -0.000000297 -0.000001389 7 7 -0.000000241 0.000000453 0.000003916 8 7 0.000000004 -0.000000853 0.000005208 9 7 -0.000000374 0.000002212 -0.000000574 10 6 0.000000011 0.000000153 0.000000140 11 6 0.000000141 -0.000000418 -0.000001566 12 6 0.000000162 -0.000001234 0.000001372 13 6 -0.000000069 0.000000448 0.000000217 14 6 -0.000000132 0.000001054 -0.000002740 15 6 0.000000255 -0.000000995 -0.000001727 16 6 0.000000180 -0.000000727 0.000000037 17 6 -0.000000430 0.000001999 0.000000447 18 6 0.000000266 -0.000001223 -0.000001613 19 6 0.000000025 -0.000000399 -0.000000161 20 6 -0.000000418 0.000002355 0.000000582 21 6 0.000000190 -0.000001816 0.000004027 22 6 0.000000544 -0.000002743 -0.000002031 23 6 -0.000000181 0.000001160 0.000000211 24 6 0.000000086 -0.000000512 -0.000001385 25 6 -0.000000119 0.000000189 0.000005186 26 6 0.000000265 -0.000001375 -0.000001681 27 6 -0.000000166 0.000001091 -0.000000899 28 6 0.000000148 -0.000000691 -0.000001450 29 6 -0.000000315 0.000001796 -0.000000709 30 6 -0.000000142 0.000000897 -0.000000965 31 6 -0.000000250 0.000001640 -0.000000767 32 1 0.000000263 -0.000001306 -0.000001965 33 1 0.000000226 -0.000001448 0.000001415 34 1 0.000000382 -0.000002417 0.000001017 35 1 -0.000000289 0.000002007 -0.000002394 36 1 -0.000000218 0.000001547 -0.000002727 37 1 -0.000000025 0.000000691 -0.000003977 38 1 -0.000000328 0.000001515 0.000001804 39 1 -0.000000526 0.000002920 0.000000799 40 1 0.000000251 -0.000001338 -0.000000366 41 1 -0.000000640 0.000003551 0.000000860 42 1 0.000000376 -0.000002894 0.000003662 43 1 0.000000711 -0.000003764 -0.000002168 44 1 -0.000000374 0.000001233 0.000006095 45 1 0.000000512 -0.000002607 -0.000002049 46 1 -0.000000291 0.000001769 -0.000000720 47 1 0.000000287 -0.000001375 -0.000001663 48 1 -0.000000524 0.000003025 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 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 0.000000154 RMS 0.000000030 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 3.68D-11 DEPred=-1.38D-12 R=-2.66D+01 Trust test=-2.66D+01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.74741434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 0.00000 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3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.561792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716852 2.570073 2 9 0 -3.569148 -1.124084 1.740354 3 9 0 -7.011463 -1.113609 -1.428683 4 8 0 -0.871650 0.275478 -1.264296 5 7 0 -2.122092 2.042583 0.714972 6 7 0 1.547894 -1.021094 0.236543 7 7 0 -1.813721 2.737706 -0.402096 8 7 0 -3.474290 3.765160 0.724658 9 7 0 8.648155 0.957514 -1.666411 10 6 0 -1.559279 -0.214772 -0.140710 11 6 0 -0.888219 -1.566545 0.262669 12 6 0 -1.431746 0.804089 1.016706 13 6 0 -3.037258 -0.461090 -0.474553 14 6 0 -0.806512 -2.523730 -0.929641 15 6 0 0.476519 -1.386703 0.873041 16 6 0 -3.968857 -0.899555 0.467955 17 6 0 -3.518348 -0.256770 -1.770158 18 6 0 2.650211 -0.972052 1.061013 19 6 0 -5.304773 -1.125934 0.179625 20 6 0 -4.850668 -0.470431 -2.111028 21 6 0 -3.113268 2.666918 1.370291 22 6 0 2.403006 -1.318213 2.367220 23 6 0 -5.723115 -0.901917 -1.123853 24 6 0 3.945447 -0.566070 0.496033 25 6 0 -2.654891 3.758631 -0.352539 26 6 0 5.122831 -0.581103 1.259940 27 6 0 4.015346 -0.150278 -0.842212 28 6 0 6.332336 -0.190331 0.709831 29 6 0 5.219964 0.242224 -1.403944 30 6 0 6.388344 0.225228 -0.629207 31 6 0 7.633897 0.628765 -1.201138 32 1 0 -1.530532 -2.010858 1.029079 33 1 0 -0.372777 1.027415 1.169547 34 1 0 -1.852070 0.410554 1.942043 35 1 0 -0.151243 -2.114415 -1.699858 36 1 0 -1.797551 -2.688118 -1.360273 37 1 0 -0.407111 -3.488964 -0.607557 38 1 0 -1.065090 1.231447 -1.326189 39 1 0 -2.813434 0.072319 -2.525202 40 1 0 -5.990428 -1.464619 0.947079 41 1 0 -5.210723 -0.308430 -3.120726 42 1 0 -3.527695 2.296526 2.297624 43 1 0 3.086166 -1.357568 3.203583 44 1 0 -2.668063 4.520447 -1.120009 45 1 0 5.101806 -0.905636 2.294980 46 1 0 3.106882 -0.138876 -1.433718 47 1 0 7.236246 -0.206787 1.309298 48 1 0 5.262485 0.563216 -2.439378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615382 4.273546 6.297134 0.000000 5 N 5.081740 3.629485 6.201834 2.933217 0.000000 6 N 2.562413 5.334432 8.720328 3.128548 4.804560 7 N 5.937163 4.752372 6.550041 2.773707 1.351343 8 N 7.162629 4.994532 6.399285 4.786183 2.189933 9 N 9.353061 12.853078 15.797776 9.552673 11.083618 10 C 3.864931 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093009 6.368669 2.392687 3.840941 12 C 3.678100 2.968166 6.386763 2.407511 1.449651 13 C 5.019019 2.372400 4.138896 2.419935 2.919053 14 C 3.914333 4.089015 6.382704 2.819895 5.028590 15 C 1.750357 4.145917 7.838520 3.024668 4.305551 16 C 5.230217 1.352472 3.591727 3.738193 3.482490 17 C 6.260100 3.616423 3.612843 2.746669 3.662298 18 C 2.538212 6.258198 9.978305 4.400784 5.655320 19 C 6.536404 2.334154 2.345122 4.868413 4.522781 20 C 7.405037 4.111290 2.355485 4.135931 4.663330 21 C 5.965091 3.836206 6.109220 4.205340 1.342262 22 C 1.712383 6.008101 10.152979 5.143067 5.873788 23 C 7.497423 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637333 11.138142 5.197248 6.608179 25 C 7.079290 5.390452 6.623936 4.017910 2.090041 26 C 4.703977 8.722162 12.439990 6.560434 7.724611 27 C 4.975929 8.071090 11.084335 4.923632 6.700866 28 C 6.078852 9.998663 13.545577 7.484087 8.744328 29 C 6.293706 9.434082 12.306368 6.093305 7.850916 30 C 6.767362 10.324104 13.490237 7.287893 8.805517 31 C 8.192131 11.714652 14.750397 8.513115 10.042394 32 H 2.768078 2.334146 6.073406 3.304698 4.108405 33 H 3.279217 3.895069 7.443584 2.595742 2.072995 34 H 3.419272 2.311742 6.348559 3.355605 2.059644 35 H 4.382093 4.949534 6.938139 2.533829 5.195794 36 H 4.783446 3.898545 5.446893 3.106350 5.176051 37 H 3.817956 4.593890 7.066401 3.849432 5.940391 38 H 5.212307 4.606791 6.392898 0.977305 2.437526 39 H 6.470049 4.494158 4.498025 2.324152 3.854688 40 H 6.937727 2.570573 2.609591 5.841233 5.226697 41 H 8.360617 5.195206 2.598844 4.755505 5.457058 42 H 5.872029 3.465955 6.136042 4.881238 2.131900 43 H 2.446989 6.818266 11.112134 6.188142 6.699266 44 H 8.012756 6.391742 7.120603 4.611689 3.131301 45 H 4.435239 8.691420 12.674392 7.053061 7.960724 46 H 4.906618 7.457529 10.165187 4.003637 6.059521 47 H 6.777928 10.852824 14.536715 8.520209 9.643204 48 H 7.117246 9.915386 12.429121 6.252297 8.165196 6 7 8 9 10 6 N 0.000000 7 N 5.082999 0.000000 8 N 6.954769 2.254490 0.000000 9 N 7.612479 10.687302 12.670981 0.000000 10 C 3.232181 2.974926 4.500665 10.387191 0.000000 11 C 2.496566 4.452532 5.943759 10.051600 1.562155 12 C 3.580251 2.428534 3.609047 10.432021 1.547242 13 C 4.673636 3.425578 4.414781 11.831392 1.535104 14 C 3.026735 5.382888 7.028790 10.102110 2.553499 15 C 1.298708 4.886913 6.494044 8.872418 2.558435 16 C 5.522939 4.316396 4.697878 12.930322 2.577881 17 C 5.502531 3.707322 4.733072 12.227389 2.548493 18 C 1.377410 5.985789 7.750085 6.865668 4.442681 19 C 6.853705 5.239614 5.250764 14.227888 3.868017 20 C 6.837830 4.736628 5.279751 13.581419 3.844575 21 C 6.050888 2.198907 1.324128 12.266813 3.605849 22 C 2.315012 6.473050 7.942374 7.775024 4.817365 23 C 7.398138 5.389912 5.500528 14.501216 4.333159 24 C 2.454107 6.699969 8.594435 5.395641 5.552554 25 C 6.391884 1.323749 1.353444 11.718847 4.127126 26 C 3.744477 7.867185 9.648161 4.833093 6.837149 27 C 2.830257 6.520136 8.595370 4.834193 5.618960 28 C 4.879042 8.727429 10.574310 3.510996 7.937355 29 C 4.215598 7.530196 9.619359 3.511841 6.911059 30 C 5.072751 8.581258 10.565776 2.592061 7.974769 31 C 6.467488 9.713062 11.702029 1.163303 9.292499 32 H 3.329332 4.967627 6.101905 10.939953 2.143632 33 H 2.959029 2.733400 4.160836 9.456466 2.160460 34 H 4.064246 3.303346 3.920077 11.116422 2.194225 35 H 2.798583 5.290661 7.175675 9.320262 2.832340 36 H 4.064578 5.509803 6.985928 11.067842 2.767950 37 H 3.259591 6.386875 7.987784 10.143480 3.502252 38 H 3.787315 1.919170 4.053384 9.723061 1.934201 39 H 5.276738 3.551238 4.963405 11.527755 2.709451 40 H 7.584712 6.076569 5.807840 15.066027 4.730801 41 H 7.580108 5.311263 5.864837 13.992360 4.714054 42 H 6.404394 3.228132 2.152663 12.874699 4.015813 43 H 3.358992 7.333558 8.684871 7.746752 5.836989 44 H 7.093884 2.103204 2.150176 11.876441 4.960920 45 H 4.108624 8.268777 9.890989 5.633874 7.126004 46 H 2.449188 5.792348 7.950591 5.653489 4.842591 47 H 5.845619 9.669582 11.438258 3.493412 8.914250 48 H 4.844459 7.677995 9.828265 3.495099 7.240552 11 12 13 14 15 11 C 0.000000 12 C 2.546351 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905582 3.072103 0.000000 15 C 1.505791 2.908898 3.875487 2.487702 0.000000 16 C 3.158694 3.104910 1.395869 3.819901 4.490298 17 C 3.572881 3.639498 1.397064 3.633130 4.921607 18 C 3.675766 4.451855 5.913234 4.280110 2.220857 19 C 4.439255 4.407498 2.451854 4.839283 5.828565 20 C 4.747306 4.805846 2.442662 4.686888 6.174395 21 C 4.909163 2.534299 3.632308 6.128103 5.437433 22 C 3.914456 4.586216 6.197322 4.756424 2.438978 23 C 5.073499 5.090020 2.798169 5.180829 6.531314 24 C 4.941632 5.573387 7.050618 5.333487 3.584555 25 C 5.644210 3.478539 4.238766 6.574011 6.146726 26 C 6.172387 6.703759 8.343255 6.612501 4.731479 27 C 5.222215 5.834141 7.069017 5.375057 4.122394 28 C 7.364124 7.833518 9.448034 7.687376 5.979007 29 C 6.584766 7.100738 8.339072 6.647847 5.508024 30 C 7.546805 8.012360 9.451821 7.707982 6.309100 31 C 8.921243 9.334637 10.751244 9.014013 7.719610 32 H 1.094241 2.816707 2.633042 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147933 2.576273 34 H 2.767351 1.089858 2.829199 4.236719 3.129733 35 H 2.166750 4.187729 3.544564 1.090940 2.746535 36 H 2.172269 4.240208 2.698338 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784900 3.750717 39 H 3.763583 3.871649 2.130677 3.648702 4.949807 40 H 5.148917 5.092491 3.427728 5.613981 6.467840 41 H 5.631542 5.712855 3.427753 5.394950 7.032608 42 H 5.102078 2.874217 3.940804 6.407414 5.623998 43 H 4.948573 5.465045 7.199213 5.796241 3.498933 44 H 6.490849 4.461541 5.036728 7.288487 6.982483 45 H 6.359834 6.873459 8.608850 6.922762 4.862779 46 H 4.569113 5.243367 6.226899 4.610452 3.714433 47 H 8.303692 8.731642 10.430325 8.664123 6.875786 48 H 7.047559 7.537590 8.590428 6.974329 6.138385 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645979 6.824828 0.000000 19 C 1.385299 2.783597 8.005142 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777033 4.309811 6.823155 4.539395 4.998111 22 C 6.662066 7.301164 1.373723 8.014512 8.566752 23 C 2.368814 2.386404 8.653967 1.387173 1.386311 24 C 7.921377 7.806377 1.470258 9.272547 9.174833 25 C 4.909014 4.344957 7.247178 5.582477 5.079241 26 C 9.131672 9.162786 2.511227 10.497563 10.528360 27 C 8.125605 7.591375 2.482171 9.426594 8.962065 28 C 10.328411 10.158283 3.780537 11.686692 11.536693 29 C 9.446803 8.760205 3.762195 10.730779 10.120547 30 C 10.475711 9.983819 4.273636 11.798679 11.357603 31 C 11.821401 11.201808 5.702374 13.129914 12.565846 32 H 2.737752 3.855381 4.307987 3.968571 4.822499 33 H 4.139715 4.492840 3.626031 5.471877 5.749542 34 H 2.893114 4.123378 4.791487 4.169901 5.118117 35 H 4.555159 3.846191 4.095796 5.573905 4.995632 36 H 3.354988 3.006760 5.346971 4.136703 3.847505 37 H 4.532968 4.634492 4.297231 5.494603 5.578276 38 H 4.023927 2.903510 4.935342 5.079334 4.224094 39 H 3.352392 1.084110 6.618388 3.867643 2.148590 40 H 2.153045 3.866970 8.655417 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709077 4.802735 7.097840 4.399677 5.370524 43 H 7.580685 8.340831 2.220200 8.922210 9.592989 44 H 5.795698 4.895659 7.950373 6.365760 5.536673 45 H 9.252837 9.552666 2.745434 10.621683 10.892845 46 H 7.366211 6.634814 2.669534 8.621664 7.993202 47 H 11.257981 11.186905 4.656071 12.625298 12.564301 48 H 9.788256 8.844391 4.629661 11.017229 10.171140 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076283 8.854080 0.000000 24 C 7.812938 2.538934 9.809073 0.000000 25 C 2.090476 7.665100 5.632906 7.936471 0.000000 26 C 8.854103 3.027680 11.109452 1.403571 9.051316 27 C 7.978026 3.776794 9.771484 1.403093 7.746703 28 C 9.890375 4.411200 12.214853 2.425722 9.873863 29 C 9.111436 4.959022 11.006293 2.426447 8.688147 30 C 10.012017 5.219550 12.173848 2.803581 9.712959 31 C 11.236897 6.624660 13.444654 4.232338 10.787740 32 H 4.950058 4.212256 4.841758 5.688400 6.038216 33 H 3.199775 3.826403 6.132546 4.651867 3.870960 34 H 2.647395 4.612493 5.109529 6.054415 4.137541 35 H 6.407851 4.868188 5.731290 4.899201 6.525043 36 H 6.153333 5.780616 4.319313 6.397733 6.581120 37 H 7.009284 4.632302 5.934582 5.357796 7.592442 38 H 3.677855 5.671837 5.127317 5.626459 3.140402 39 H 4.690065 7.285645 3.373301 7.430873 4.281880 40 H 5.052401 8.513987 2.162603 9.986613 6.332231 41 H 5.781112 9.439602 2.145291 9.847983 5.544017 42 H 1.081150 6.945819 5.172660 8.202929 3.150063 43 H 7.615145 1.080629 9.825363 2.948841 8.472380 44 H 3.136139 8.483305 6.223776 8.498398 1.081456 45 H 9.005867 2.731110 11.351976 2.165337 9.430328 46 H 7.377344 4.041461 8.868319 2.147003 7.039711 47 H 10.741245 5.070964 13.204108 3.408790 10.785214 48 H 9.438876 5.900829 11.160673 3.409767 8.789221 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809165 6.141682 8.077185 7.520982 8.393962 33 H 5.726884 4.968879 6.830284 6.206297 7.042143 34 H 7.077986 6.518680 8.298428 7.825448 8.634240 35 H 6.239175 4.685494 7.179519 5.872919 7.027547 36 H 7.693940 6.363866 8.753246 7.604888 8.719571 37 H 6.521001 5.546171 7.618177 6.798527 7.744282 38 H 6.947212 5.287175 7.803123 6.362901 7.553273 39 H 8.816947 7.036636 9.704613 8.113049 9.396324 40 H 11.152712 10.249125 12.390746 11.580738 12.592627 41 H 11.227062 9.504577 12.162619 10.585357 11.875639 42 H 9.175464 8.528944 10.292024 9.718194 10.544404 43 H 2.920385 4.323123 4.256626 5.323696 5.300935 44 H 9.611867 8.158480 10.322157 8.978016 10.035353 45 H 1.084930 3.404841 2.130390 3.874737 3.388939 46 H 3.393436 1.084120 3.873112 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359778 3.254417 0.000000 34 H 9.995538 2.607706 1.779207 0.000000 35 H 8.269350 3.059454 4.260710 4.746760 0.000000 36 H 9.998962 2.497796 4.715417 4.528801 1.776171 37 H 9.053498 2.474964 4.853550 4.877972 1.774253 38 H 8.720735 4.034410 2.598004 3.460426 3.488486 39 H 10.545591 4.314902 4.529921 4.582020 3.542635 40 H 13.950602 4.493971 6.149612 4.651046 6.443957 41 H 13.021037 5.801978 6.602775 6.117934 5.556868 42 H 11.815409 4.914410 3.582836 2.547753 6.843734 43 H 6.635431 5.144818 4.667947 5.394804 5.924303 44 H 11.012817 6.969254 4.765677 5.189723 7.119831 45 H 4.581344 6.841925 5.913911 7.086136 6.709278 46 H 4.597524 5.574521 4.499471 6.024022 3.819550 47 H 2.675550 8.954864 7.709735 9.131209 8.201772 48 H 2.676029 8.049914 6.707905 8.356856 6.084821 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987562 4.819922 0.000000 39 H 3.163715 4.706431 2.416178 0.000000 40 H 4.939741 6.139079 6.057679 4.950980 0.000000 41 H 4.517948 6.285420 4.772615 2.499322 4.300204 42 H 6.420303 7.186795 4.508973 5.358816 4.694170 43 H 6.815412 5.592014 6.667440 8.346786 9.353492 44 H 7.264911 8.338175 3.664636 4.667070 7.150662 45 H 8.008698 6.741400 7.463953 9.318883 11.187804 46 H 5.527883 4.924812 4.392572 6.023793 9.496674 47 H 9.741309 8.536272 8.827598 10.759989 13.291285 48 H 7.847276 7.205556 6.459405 8.091280 11.925110 41 42 43 44 45 41 H 0.000000 42 H 6.243148 0.000000 43 H 10.485034 7.610278 0.000000 44 H 5.812576 4.167134 9.292774 0.000000 45 H 11.663395 9.204463 2.256681 10.073500 0.000000 46 H 8.488656 7.991978 4.794810 7.426822 4.297771 47 H 13.212210 11.095306 4.704868 11.240268 2.452711 48 H 10.531480 10.134634 6.345769 8.960692 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739711 0.0624625 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9789324309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3083 1986. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000585 -0.000003069 -0.000002201 2 9 0.000000435 -0.000002209 -0.000000423 3 9 -0.000000261 0.000001478 0.000000272 4 8 -0.000000367 0.000001499 0.000000635 5 7 -0.000000076 -0.000000859 0.000003192 6 7 0.000000180 -0.000000257 -0.000001491 7 7 -0.000000071 0.000000254 0.000003560 8 7 0.000000129 -0.000001130 0.000005510 9 7 -0.000000398 0.000002219 -0.000000568 10 6 -0.000000009 0.000000011 0.000000189 11 6 0.000000035 -0.000000294 -0.000001585 12 6 0.000000214 -0.000001266 0.000001361 13 6 -0.000000098 0.000000478 0.000000110 14 6 -0.000000116 0.000001053 -0.000002730 15 6 0.000000169 -0.000001134 -0.000001508 16 6 0.000000034 -0.000000698 -0.000000254 17 6 -0.000000266 0.000001978 0.000000670 18 6 0.000000154 -0.000001163 -0.000001645 19 6 0.000000140 -0.000000377 -0.000000094 20 6 -0.000000482 0.000002341 0.000000575 21 6 0.000000185 -0.000001756 0.000003948 22 6 0.000000602 -0.000002838 -0.000001919 23 6 -0.000000220 0.000001152 0.000000244 24 6 0.000000191 -0.000000494 -0.000001417 25 6 -0.000000231 0.000000423 0.000005124 26 6 0.000000269 -0.000001400 -0.000001680 27 6 -0.000000191 0.000001096 -0.000000894 28 6 0.000000168 -0.000000718 -0.000001416 29 6 -0.000000343 0.000001825 -0.000000728 30 6 -0.000000161 0.000000913 -0.000000967 31 6 -0.000000197 0.000001647 -0.000000768 32 1 0.000000302 -0.000001300 -0.000001981 33 1 0.000000201 -0.000001401 0.000001414 34 1 0.000000410 -0.000002402 0.000000966 35 1 -0.000000301 0.000002003 -0.000002377 36 1 -0.000000200 0.000001551 -0.000002727 37 1 -0.000000026 0.000000691 -0.000003970 38 1 -0.000000249 0.000001556 0.000001796 39 1 -0.000000536 0.000002890 0.000000779 40 1 0.000000231 -0.000001322 -0.000000405 41 1 -0.000000650 0.000003554 0.000000811 42 1 0.000000465 -0.000002843 0.000003492 43 1 0.000000716 -0.000003763 -0.000002157 44 1 -0.000000354 0.000001247 0.000006025 45 1 0.000000508 -0.000002640 -0.000002056 46 1 -0.000000291 0.000001798 -0.000000710 47 1 0.000000294 -0.000001388 -0.000001673 48 1 -0.000000524 0.000003065 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006025 RMS 0.000001650 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 0.000000046 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= -1.32D-11 DEPred=-1.56D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.26332362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31328 0.68672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 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-0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.834054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716863 2.570077 2 9 0 -3.569146 -1.124068 1.740363 3 9 0 -7.011468 -1.113609 -1.428667 4 8 0 -0.871650 0.275460 -1.264305 5 7 0 -2.122081 2.042585 0.714951 6 7 0 1.547890 -1.021097 0.236548 7 7 0 -1.813712 2.737696 -0.402125 8 7 0 -3.474269 3.765170 0.724628 9 7 0 8.648144 0.957552 -1.666397 10 6 0 -1.559278 -0.214779 -0.140714 11 6 0 -0.888221 -1.566551 0.262676 12 6 0 -1.431739 0.804092 1.016694 13 6 0 -3.037258 -0.461095 -0.474551 14 6 0 -0.806517 -2.523745 -0.929627 15 6 0 0.476517 -1.386709 0.873046 16 6 0 -3.968857 -0.899549 0.467963 17 6 0 -3.518350 -0.256785 -1.770157 18 6 0 2.650209 -0.972057 1.061016 19 6 0 -5.304774 -1.125926 0.179637 20 6 0 -4.850672 -0.470445 -2.111023 21 6 0 -3.113250 2.666933 1.370270 22 6 0 2.403007 -1.318223 2.367223 23 6 0 -5.723118 -0.901919 -1.123842 24 6 0 3.945443 -0.566071 0.496036 25 6 0 -2.654876 3.758627 -0.352573 26 6 0 5.122839 -0.581166 1.259924 27 6 0 4.015329 -0.150208 -0.842188 28 6 0 6.332342 -0.190385 0.709817 29 6 0 5.219944 0.242304 -1.403917 30 6 0 6.388336 0.225247 -0.629199 31 6 0 7.633887 0.628795 -1.201127 32 1 0 -1.530536 -2.010856 1.029088 33 1 0 -0.372769 1.027414 1.169531 34 1 0 -1.852063 0.410565 1.942035 35 1 0 -0.151246 -2.114437 -1.699847 36 1 0 -1.797556 -2.688133 -1.360259 37 1 0 -0.407119 -3.488977 -0.607537 38 1 0 -1.065086 1.231429 -1.326205 39 1 0 -2.813437 0.072295 -2.525205 40 1 0 -5.990429 -1.464602 0.947096 41 1 0 -5.210728 -0.308451 -3.120721 42 1 0 -3.527675 2.296551 2.297608 43 1 0 3.086167 -1.357574 3.203585 44 1 0 -2.668047 4.520435 -1.120050 45 1 0 5.101825 -0.905761 2.294945 46 1 0 3.106855 -0.138759 -1.433679 47 1 0 7.236262 -0.206890 1.309270 48 1 0 5.262455 0.563352 -2.439334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615390 4.273546 6.297133 0.000000 5 N 5.081753 3.629485 6.201835 2.933217 0.000000 6 N 2.562413 5.334428 8.720328 3.128546 4.804551 7 N 5.937177 4.752371 6.550039 2.773705 1.351343 8 N 7.162641 4.994534 6.399292 4.786184 2.189932 9 N 9.353060 12.853067 15.797774 9.552665 11.083585 10 C 3.864937 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678112 2.968166 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419935 2.919054 14 C 3.914327 4.089017 6.382706 2.819894 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305551 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260103 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258194 9.978304 4.400785 5.655315 19 C 6.536404 2.334154 2.345122 4.868412 4.522782 20 C 7.405038 4.111290 2.355485 4.135930 4.663331 21 C 5.965104 3.836209 6.109226 4.205341 1.342262 22 C 1.712383 6.008100 10.152979 5.143073 5.873794 23 C 7.497424 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637327 11.138141 5.197246 6.608167 25 C 7.079303 5.390453 6.623938 4.017909 2.090041 26 C 4.703976 8.722165 12.439992 6.560445 7.724632 27 C 4.975928 8.071074 11.084329 4.923611 6.700808 28 C 6.078851 9.998662 13.545579 7.484095 8.744338 29 C 6.293704 9.434065 12.306363 6.093285 7.850857 30 C 6.767361 10.324095 13.490235 7.287886 8.805491 31 C 8.192129 11.714642 14.750395 8.513107 10.042364 32 H 2.768077 2.334146 6.073404 3.304698 4.108406 33 H 3.279231 3.895068 7.443584 2.595742 2.072995 34 H 3.419283 2.311741 6.348559 3.355605 2.059644 35 H 4.382087 4.949537 6.938143 2.533828 5.195793 36 H 4.783442 3.898549 5.446896 3.106347 5.176051 37 H 3.817946 4.593892 7.066403 3.849431 5.940391 38 H 5.212316 4.606791 6.392899 0.977305 2.437525 39 H 6.470053 4.494158 4.498025 2.324151 3.854689 40 H 6.937727 2.570573 2.609591 5.841233 5.226697 41 H 8.360619 5.195206 2.598845 4.755505 5.457059 42 H 5.872040 3.465960 6.136051 4.881240 2.131900 43 H 2.446990 6.818265 11.112134 6.188147 6.699272 44 H 8.012769 6.391742 7.120604 4.611688 3.131301 45 H 4.435237 8.691430 12.674397 7.053081 7.960776 46 H 4.906617 7.457504 10.165177 4.003595 6.059427 47 H 6.777928 10.852829 14.536720 8.520222 9.643233 48 H 7.117245 9.915363 12.429112 6.252265 8.165110 6 7 8 9 10 6 N 0.000000 7 N 5.082991 0.000000 8 N 6.954758 2.254490 0.000000 9 N 7.612480 10.687269 12.670936 0.000000 10 C 3.232177 2.974925 4.500667 10.387181 0.000000 11 C 2.496566 4.452531 5.943761 10.051600 1.562155 12 C 3.580242 2.428534 3.609047 10.431997 1.547242 13 C 4.673633 3.425576 4.414785 11.831385 1.535104 14 C 3.026739 5.382886 7.028792 10.102122 2.553499 15 C 1.298708 4.886913 6.494043 8.872418 2.558435 16 C 5.522937 4.316394 4.697883 12.930314 2.577881 17 C 5.502530 3.707320 4.733077 12.227385 2.548493 18 C 1.377410 5.985787 7.750078 6.865668 4.442680 19 C 6.853703 5.239612 5.250770 14.227882 3.868017 20 C 6.837829 4.736626 5.279757 13.581417 3.844575 21 C 6.050877 2.198907 1.324127 12.266773 3.605851 22 C 2.315013 6.473058 7.942378 7.775022 4.817368 23 C 7.398137 5.389910 5.500535 14.501212 4.333159 24 C 2.454107 6.699958 8.594419 5.395640 5.552550 25 C 6.391874 1.323749 1.353444 11.718805 4.127126 26 C 3.744475 7.867209 9.648183 4.833093 6.837156 27 C 2.830260 6.520073 8.595300 4.834193 5.618939 28 C 4.879041 8.727443 10.574320 3.510996 7.937358 29 C 4.215600 7.530132 9.619285 3.511841 6.911039 30 C 5.072751 8.581233 10.565741 2.592061 7.974761 31 C 6.467488 9.713032 11.701987 1.163303 9.292490 32 H 3.329332 4.967626 6.101908 10.939954 2.143632 33 H 2.959018 2.733401 4.160835 9.456439 2.160460 34 H 4.064238 3.303346 3.920077 11.116399 2.194224 35 H 2.798586 5.290658 7.175677 9.320274 2.832340 36 H 4.064580 5.509800 6.985931 11.067854 2.767950 37 H 3.259597 6.386873 7.987786 10.143500 3.502252 38 H 3.787310 1.919167 4.053384 9.723043 1.934201 39 H 5.276738 3.551236 4.963410 11.527752 2.709451 40 H 7.584710 6.076567 5.807845 15.066020 4.730801 41 H 7.580108 5.311261 5.864844 13.992360 4.714054 42 H 6.404383 3.228132 2.152663 12.874658 4.015816 43 H 3.358992 7.333567 8.684876 7.746749 5.836992 44 H 7.093875 2.103204 2.150176 11.876397 4.960919 45 H 4.108619 8.268834 9.891050 5.633875 7.126021 46 H 2.449193 5.792243 7.950481 5.653489 4.842555 47 H 5.845617 9.669616 11.438293 3.493412 8.914260 48 H 4.844462 7.677899 9.828156 3.495099 7.240524 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072104 0.000000 15 C 1.505791 2.908897 3.875486 2.487701 0.000000 16 C 3.158694 3.104910 1.395869 3.819904 4.490297 17 C 3.572880 3.639498 1.397064 3.633131 4.921607 18 C 3.675766 4.451850 5.913233 4.280111 2.220857 19 C 4.439255 4.407497 2.451854 4.839285 5.828564 20 C 4.747305 4.805847 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632312 6.128105 5.437432 22 C 3.914456 4.586221 6.197324 4.756421 2.438978 23 C 5.073499 5.090020 2.798169 5.180831 6.531314 24 C 4.941632 5.573376 7.050615 5.333491 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703774 8.343261 6.612488 4.731477 27 C 5.222217 5.834096 7.069002 5.375083 4.122396 28 C 7.364122 7.833524 9.448037 7.687369 5.979006 29 C 6.584768 7.100694 8.339058 6.647873 5.508025 30 C 7.546805 8.012341 9.451815 7.707991 6.309100 31 C 8.921243 9.334615 10.751237 9.014024 7.719610 32 H 1.094241 2.816709 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576273 34 H 2.767350 1.089858 2.829199 4.236719 3.129732 35 H 2.166750 4.187728 3.544567 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784899 3.750719 39 H 3.763582 3.871649 2.130677 3.648701 4.949808 40 H 5.148917 5.092491 3.427728 5.613984 6.467839 41 H 5.631541 5.712856 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940810 6.407418 5.623997 43 H 4.948574 5.465050 7.199215 5.796239 3.498933 44 H 6.490848 4.461541 5.036728 7.288486 6.982483 45 H 6.359828 6.873498 8.608862 6.922734 4.862775 46 H 4.569118 5.243294 6.226874 4.610499 3.714436 47 H 8.303690 8.731662 10.430333 8.664108 6.875784 48 H 7.047564 7.537527 8.590407 6.974367 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824828 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309816 6.823148 4.539401 4.998117 22 C 6.662066 7.301167 1.373723 8.014512 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921373 7.806376 1.470258 9.272544 9.174832 25 C 4.909015 4.344958 7.247174 5.582478 5.079244 26 C 9.131676 9.162792 2.511226 10.497566 10.528365 27 C 8.125591 7.591364 2.482171 9.426583 8.962057 28 C 10.328413 10.158288 3.780536 11.686693 11.536697 29 C 9.446790 8.760195 3.762194 10.730769 10.120540 30 C 10.475705 9.983816 4.273635 11.798674 11.357601 31 C 11.821394 11.201805 5.702373 13.129908 12.565844 32 H 2.737750 3.855379 4.307987 3.968570 4.822496 33 H 4.139715 4.492841 3.626025 5.471877 5.749542 34 H 2.893114 4.123377 4.791482 4.169900 5.118116 35 H 4.555162 3.846193 4.095796 5.573909 4.995636 36 H 3.354992 3.006759 5.346971 4.136707 3.847506 37 H 4.532969 4.634491 4.297233 5.494604 5.578276 38 H 4.023927 2.903511 4.935342 5.079334 4.224095 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709084 4.802741 7.097832 4.399685 5.370532 43 H 7.580685 8.340833 2.220200 8.922209 9.592991 44 H 5.795699 4.895660 7.950370 6.365761 5.536674 45 H 9.252847 9.552677 2.745432 10.621690 10.892853 46 H 7.366190 6.634794 2.669534 8.621647 7.993188 47 H 11.257987 11.186914 4.656070 12.625303 12.564308 48 H 9.788236 8.844374 4.629661 11.017214 10.171129 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076289 8.854081 0.000000 24 C 7.812922 2.538933 9.809071 0.000000 25 C 2.090476 7.665107 5.632908 7.936457 0.000000 26 C 8.854122 3.027680 11.109455 1.403571 9.051342 27 C 7.977963 3.776792 9.771476 1.403093 7.746634 28 C 9.890382 4.411200 12.214856 2.425722 9.873876 29 C 9.111370 4.959020 11.006285 2.426447 8.688074 30 C 10.011985 5.219549 12.173845 2.803580 9.712928 31 C 11.236861 6.624658 13.444651 4.232337 10.787702 32 H 4.950061 4.212256 4.841756 5.688400 6.038217 33 H 3.199774 3.826410 6.132546 4.651854 3.870960 34 H 2.647395 4.612496 5.109529 6.054404 4.137541 35 H 6.407852 4.868185 5.731294 4.899205 6.525042 36 H 6.153337 5.780614 4.319316 6.397736 6.581119 37 H 7.009286 4.632297 5.934584 5.357804 7.592442 38 H 3.677856 5.671843 5.127318 5.626453 3.140401 39 H 4.690070 7.285649 3.373301 7.430873 4.281882 40 H 5.052406 8.513985 2.162603 9.986609 6.332232 41 H 5.781118 9.439604 2.145291 9.847983 5.544019 42 H 1.081150 6.945821 5.172668 8.202912 3.150063 43 H 7.615148 1.080629 9.825363 2.948840 8.472387 44 H 3.136140 8.483313 6.223777 8.498384 1.081456 45 H 9.005921 2.731111 11.351983 2.165336 9.430390 46 H 7.377245 4.041459 8.868305 2.147003 7.039599 47 H 10.741274 5.070964 13.204114 3.408790 10.785251 48 H 9.438780 5.900827 11.160661 3.409767 8.789111 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141685 8.077183 7.520986 8.393963 33 H 5.726902 4.968824 6.830291 6.206245 7.042119 34 H 7.077998 6.518639 8.298433 7.825407 8.634221 35 H 6.239162 4.685523 7.179511 5.872946 7.027556 36 H 7.693928 6.363890 8.753240 7.604912 8.719580 37 H 6.520982 5.546214 7.618167 6.798568 7.744298 38 H 6.947228 5.287136 7.803133 6.362862 7.553259 39 H 8.816954 7.036625 9.704619 8.113039 9.396322 40 H 11.152714 10.249114 12.390746 11.580728 12.592621 41 H 11.227067 9.504571 12.162624 10.585352 11.875639 42 H 9.175480 8.528884 10.292029 9.718131 10.544372 43 H 2.920387 4.323119 4.256625 5.323692 5.300932 44 H 9.611895 8.158409 10.322172 8.977940 10.035321 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359752 3.254418 0.000000 34 H 9.995516 2.607707 1.779207 0.000000 35 H 8.269361 3.059453 4.260708 4.746759 0.000000 36 H 9.998972 2.497796 4.715416 4.528802 1.776171 37 H 9.053517 2.474964 4.853549 4.877972 1.774253 38 H 8.720719 4.034410 2.598004 3.460426 3.488485 39 H 10.545589 4.314900 4.529921 4.582019 3.542636 40 H 13.950596 4.493969 6.149612 4.651045 6.443961 41 H 13.021037 5.801976 6.602776 6.117934 5.556871 42 H 11.815372 4.914414 3.582834 2.547754 6.843736 43 H 6.635428 5.144819 4.667953 5.394807 5.924301 44 H 11.012778 6.969254 4.765677 5.189723 7.119830 45 H 4.581345 6.841917 5.913958 7.086171 6.709249 46 H 4.597525 5.574528 4.499383 6.023958 3.819604 47 H 2.675550 8.954861 7.709759 9.131226 8.201756 48 H 2.676029 8.049921 6.707832 8.356800 6.084863 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163712 4.706429 2.416179 0.000000 40 H 4.939746 6.139081 6.057679 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420309 7.186798 4.508974 5.358822 4.694178 43 H 6.815410 5.592011 6.667447 8.346790 9.353491 44 H 7.264909 8.338174 3.664635 4.667071 7.150663 45 H 8.008672 6.741356 7.463987 9.318895 11.187810 46 H 5.527924 4.924884 4.392501 6.023772 9.496658 47 H 9.741295 8.536248 8.827620 10.759999 13.291288 48 H 7.847312 7.205617 6.459347 8.091263 11.925095 41 42 43 44 45 41 H 0.000000 42 H 6.243156 0.000000 43 H 10.485036 7.610279 0.000000 44 H 5.812577 4.167134 9.292783 0.000000 45 H 11.663403 9.204514 2.256687 10.073565 0.000000 46 H 8.488645 7.991885 4.794805 7.426706 4.297771 47 H 13.212217 11.095331 4.704869 11.240309 2.452713 48 H 10.531471 10.134544 6.345764 8.960574 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624627 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9792727034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2533 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2951. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 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 0.000000602 -0.000003059 -0.000002171 2 9 0.000000408 -0.000002205 -0.000000474 3 9 -0.000000279 0.000001478 0.000000258 4 8 -0.000000287 0.000001438 0.000000624 5 7 -0.000000035 -0.000000963 0.000003203 6 7 0.000000032 -0.000000253 -0.000001493 7 7 -0.000000076 0.000000380 0.000003640 8 7 0.000000088 -0.000001140 0.000005428 9 7 -0.000000397 0.000002200 -0.000000568 10 6 -0.000000047 0.000000053 0.000000192 11 6 0.000000090 -0.000000332 -0.000001579 12 6 0.000000217 -0.000001337 0.000001382 13 6 -0.000000113 0.000000460 0.000000169 14 6 -0.000000108 0.000001073 -0.000002745 15 6 0.000000192 -0.000001099 -0.000001590 16 6 0.000000116 -0.000000682 -0.000000209 17 6 -0.000000298 0.000001980 0.000000635 18 6 0.000000250 -0.000001212 -0.000001617 19 6 0.000000125 -0.000000393 -0.000000077 20 6 -0.000000433 0.000002361 0.000000545 21 6 0.000000203 -0.000001679 0.000003904 22 6 0.000000536 -0.000002816 -0.000001897 23 6 -0.000000241 0.000001141 0.000000254 24 6 0.000000166 -0.000000491 -0.000001404 25 6 -0.000000252 0.000000445 0.000005141 26 6 0.000000305 -0.000001377 -0.000001643 27 6 -0.000000175 0.000001093 -0.000000954 28 6 0.000000165 -0.000000676 -0.000001448 29 6 -0.000000281 0.000001797 -0.000000720 30 6 -0.000000148 0.000000917 -0.000000976 31 6 -0.000000250 0.000001642 -0.000000754 32 1 0.000000291 -0.000001289 -0.000001983 33 1 0.000000216 -0.000001418 0.000001412 34 1 0.000000418 -0.000002377 0.000000950 35 1 -0.000000307 0.000001990 -0.000002376 36 1 -0.000000194 0.000001548 -0.000002722 37 1 -0.000000026 0.000000688 -0.000003974 38 1 -0.000000305 0.000001545 0.000001799 39 1 -0.000000537 0.000002905 0.000000776 40 1 0.000000232 -0.000001328 -0.000000394 41 1 -0.000000657 0.000003554 0.000000814 42 1 0.000000467 -0.000002853 0.000003517 43 1 0.000000722 -0.000003763 -0.000002159 44 1 -0.000000354 0.000001235 0.000006047 45 1 0.000000511 -0.000002617 -0.000002054 46 1 -0.000000307 0.000001773 -0.000000716 47 1 0.000000283 -0.000001375 -0.000001668 48 1 -0.000000529 0.000003039 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000023 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= 1.05D-11 DEPred=-2.83D-11 R=-3.69D-01 Trust test=-3.69D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.11339122D-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: 0.75157 0.24843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 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-0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 -0.00000 0.00000 -0.00000 -3.13771 D102 0.00960 0.00000 -0.00000 0.00000 -0.00000 0.00960 D103 0.00334 0.00000 -0.00000 0.00000 -0.00000 0.00334 D104 -3.13253 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D105 3.13842 -0.00000 0.00000 -0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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 0.000014 0.000004 NO Predicted change in Energy=-2.064354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716888 2.570068 2 9 0 -3.569141 -1.124062 1.740367 3 9 0 -7.011476 -1.113596 -1.428649 4 8 0 -0.871652 0.275451 -1.264315 5 7 0 -2.122069 2.042583 0.714944 6 7 0 1.547888 -1.021100 0.236545 7 7 0 -1.813704 2.737690 -0.402135 8 7 0 -3.474249 3.765174 0.724627 9 7 0 8.648137 0.957580 -1.666383 10 6 0 -1.559277 -0.214784 -0.140720 11 6 0 -0.888224 -1.566558 0.262669 12 6 0 -1.431729 0.804088 1.016686 13 6 0 -3.037259 -0.461096 -0.474551 14 6 0 -0.806521 -2.523752 -0.929634 15 6 0 0.476515 -1.386720 0.873040 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518356 -0.256787 -1.770156 18 6 0 2.650206 -0.972066 1.061014 19 6 0 -5.304775 -1.125916 0.179648 20 6 0 -4.850680 -0.470443 -2.111016 21 6 0 -3.113230 2.666937 1.370269 22 6 0 2.403005 -1.318245 2.367217 23 6 0 -5.723124 -0.901911 -1.123830 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654863 3.758625 -0.352579 26 6 0 5.122832 -0.581152 1.259931 27 6 0 4.015327 -0.150215 -0.842188 28 6 0 6.332334 -0.190364 0.709828 29 6 0 5.219942 0.242305 -1.403914 30 6 0 6.388331 0.225261 -0.629191 31 6 0 7.633880 0.628816 -1.201115 32 1 0 -1.530539 -2.010862 1.029082 33 1 0 -0.372758 1.027407 1.169518 34 1 0 -1.852051 0.410564 1.942030 35 1 0 -0.151249 -2.114445 -1.699853 36 1 0 -1.797561 -2.688136 -1.360267 37 1 0 -0.407128 -3.488985 -0.607543 38 1 0 -1.065086 1.231420 -1.326215 39 1 0 -2.813444 0.072289 -2.525207 40 1 0 -5.990429 -1.464587 0.947110 41 1 0 -5.210739 -0.308450 -3.120713 42 1 0 -3.527651 2.296559 2.297610 43 1 0 3.086165 -1.357604 3.203580 44 1 0 -2.668036 4.520432 -1.120059 45 1 0 5.101816 -0.905740 2.294955 46 1 0 3.106856 -0.138777 -1.433683 47 1 0 7.236252 -0.206857 1.309284 48 1 0 5.262454 0.563347 -2.439333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128546 4.804540 7 N 5.937188 4.752368 6.550036 2.773704 1.351343 8 N 7.162649 4.994533 6.399295 4.786185 2.189932 9 N 9.353060 12.853056 15.797777 9.552662 11.083559 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840940 12 C 3.678120 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089023 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482490 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258187 9.978304 4.400789 5.655306 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405037 4.111290 2.355485 4.135930 4.663332 21 C 5.965110 3.836209 6.109230 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143080 5.873795 23 C 7.497421 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637319 11.138142 5.197247 6.608151 25 C 7.079314 5.390451 6.623937 4.017910 2.090042 26 C 4.703976 8.722154 12.439991 6.560444 7.724609 27 C 4.975928 8.071068 11.084332 4.923612 6.700795 28 C 6.078851 9.998651 13.545578 7.484093 8.744313 29 C 6.293705 9.434058 12.306367 6.093284 7.850840 30 C 6.767361 10.324085 13.490237 7.287884 8.805468 31 C 8.192130 11.714632 14.750397 8.513105 10.042339 32 H 2.768076 2.334146 6.073400 3.304698 4.108407 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419287 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949542 6.938153 2.533827 5.195793 36 H 4.783438 3.898558 5.446903 3.106342 5.176051 37 H 3.817938 4.593896 7.066406 3.849430 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937722 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872044 3.465961 6.136058 4.881241 2.131899 43 H 2.446990 6.818258 11.112130 6.188156 6.699275 44 H 8.012781 6.391739 7.120602 4.611688 3.131301 45 H 4.435238 8.691417 12.674394 7.053080 7.960751 46 H 4.906617 7.457501 10.165183 4.003599 6.059422 47 H 6.777928 10.852816 14.536718 8.520219 9.643204 48 H 7.117245 9.915358 12.429118 6.252265 8.165096 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687246 12.670901 0.000000 10 C 3.232174 2.974924 4.500668 10.387174 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431976 1.547242 13 C 4.673632 3.425574 4.414787 11.831381 1.535104 14 C 3.026743 5.382884 7.028793 10.102130 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522934 4.316391 4.697883 12.930308 2.577881 17 C 5.502531 3.707318 4.733081 12.227387 2.548493 18 C 1.377410 5.985782 7.750068 6.865668 4.442678 19 C 6.853701 5.239609 5.250771 14.227879 3.868017 20 C 6.837831 4.736624 5.279762 13.581421 3.844575 21 C 6.050865 2.198907 1.324127 12.266740 3.605852 22 C 2.315013 6.473064 7.942377 7.775023 4.817370 23 C 7.398137 5.389907 5.500538 14.501213 4.333159 24 C 2.454108 6.699947 8.594400 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718777 4.127126 26 C 3.744476 7.867192 9.648155 4.833093 6.837151 27 C 2.830259 6.520065 8.595285 4.834193 5.618936 28 C 4.879042 8.727422 10.574288 3.510996 7.937352 29 C 4.215600 7.530119 9.619265 3.511841 6.911035 30 C 5.072751 8.581214 10.565713 2.592061 7.974755 31 C 6.467488 9.713010 11.701955 1.163303 9.292483 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959003 2.733402 4.160834 9.456413 2.160460 34 H 4.064224 3.303346 3.920077 11.116375 2.194224 35 H 2.798590 5.290656 7.175678 9.320281 2.832341 36 H 4.064584 5.509797 6.985934 11.067861 2.767949 37 H 3.259606 6.386872 7.987787 10.143515 3.502252 38 H 3.787307 1.919167 4.053385 9.723034 1.934201 39 H 5.276740 3.551236 4.963415 11.527756 2.709451 40 H 7.584708 6.076563 5.807845 15.066016 4.730802 41 H 7.580111 5.311260 5.864849 13.992367 4.714054 42 H 6.404369 3.228132 2.152663 12.874622 4.015817 43 H 3.358992 7.333576 8.684877 7.746750 5.836995 44 H 7.093868 2.103204 2.150176 11.876369 4.960919 45 H 4.108621 8.268815 9.891019 5.633875 7.126015 46 H 2.449192 5.792242 7.950476 5.653489 4.842554 47 H 5.845618 9.669592 11.438255 3.493412 8.914253 48 H 4.844461 7.677887 9.828139 3.495099 7.240520 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490295 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686892 6.174395 21 C 4.909165 2.534299 3.632315 6.128108 5.437429 22 C 3.914456 4.586220 6.197324 4.756420 2.438978 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573361 7.050613 5.333496 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172386 6.703755 8.343256 6.612497 4.731478 27 C 5.222217 5.834084 7.069002 5.375086 4.122396 28 C 7.364123 7.833503 9.448033 7.687378 5.979007 29 C 6.584768 7.100679 8.339057 6.647877 5.508025 30 C 7.546806 8.012321 9.451812 7.707998 6.309100 31 C 8.921244 9.334594 10.751234 9.014032 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648701 4.949810 40 H 5.148917 5.092491 3.427728 5.613991 6.467837 41 H 5.631541 5.712856 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940814 6.407421 5.623992 43 H 4.948574 5.465051 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359830 6.873478 8.608857 6.922744 4.862776 46 H 4.569117 5.243287 6.226876 4.610498 3.714435 47 H 8.303691 8.731639 10.430327 8.664118 6.875785 48 H 7.047563 7.537514 8.590407 6.974370 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824830 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777039 4.309820 6.823136 4.539403 4.998121 22 C 6.662062 7.301168 1.373723 8.014507 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806378 1.470258 9.272541 9.174835 25 C 4.909013 4.344960 7.247167 5.582476 5.079244 26 C 9.131669 9.162792 2.511227 10.497560 10.528365 27 C 8.125589 7.591368 2.482171 9.426583 8.962062 28 C 10.328405 10.158288 3.780536 11.686687 11.536698 29 C 9.446787 8.760198 3.762195 10.730768 10.120545 30 C 10.475699 9.983817 4.273636 11.798671 11.357604 31 C 11.821389 11.201806 5.702373 13.129905 12.565848 32 H 2.737749 3.855376 4.307987 3.968567 4.822493 33 H 4.139715 4.492841 3.626014 5.471877 5.749542 34 H 2.893114 4.123378 4.791469 4.169900 5.118117 35 H 4.555168 3.846199 4.095798 5.573917 4.995643 36 H 3.355000 3.006759 5.346973 4.136716 3.847508 37 H 4.532973 4.634492 4.297238 5.494608 5.578278 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709087 4.802747 7.097816 4.399690 5.370539 43 H 7.580681 8.340835 2.220200 8.922204 9.592991 44 H 5.795697 4.895660 7.950366 6.365758 5.536674 45 H 9.252839 9.552676 2.745433 10.621683 10.892852 46 H 7.366190 6.634800 2.669534 8.621649 7.993195 47 H 11.257978 11.186913 4.656071 12.625296 12.564308 48 H 9.788235 8.844379 4.629661 11.017214 10.171135 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076292 8.854079 0.000000 24 C 7.812902 2.538934 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936444 0.000000 26 C 8.854094 3.027680 11.109453 1.403571 9.051319 27 C 7.977947 3.776792 9.771479 1.403093 7.746624 28 C 9.890350 4.411200 12.214854 2.425722 9.873850 29 C 9.111350 4.959020 11.006288 2.426447 8.688058 30 C 10.011957 5.219549 12.173846 2.803580 9.712905 31 C 11.236830 6.624659 13.444652 4.232337 10.787676 32 H 4.950062 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826411 6.132546 4.651836 3.870960 34 H 2.647395 4.612490 5.109529 6.054387 4.137541 35 H 6.407854 4.868183 5.731303 4.899209 6.525043 36 H 6.153341 5.780613 4.319322 6.397740 6.581118 37 H 7.009287 4.632296 5.934587 5.357813 7.592442 38 H 3.677857 5.671850 5.127317 5.626451 3.140401 39 H 4.690075 7.285653 3.373301 7.430877 4.281884 40 H 5.052407 8.513979 2.162603 9.986605 6.332230 41 H 5.781123 9.439606 2.145292 9.847988 5.544021 42 H 1.081150 6.945814 5.172675 8.202889 3.150063 43 H 7.615147 1.080629 9.825360 2.948840 8.472394 44 H 3.136140 8.483318 6.223775 8.498373 1.081456 45 H 9.005890 2.731111 11.351979 2.165337 9.430366 46 H 7.377238 4.041459 8.868310 2.147003 7.039597 47 H 10.741238 5.070964 13.204111 3.408790 10.785220 48 H 9.438763 5.900827 11.160665 3.409767 8.789098 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809164 6.141685 8.077185 7.520986 8.393963 33 H 5.726879 4.968807 6.830266 6.206225 7.042096 34 H 7.077976 6.518625 8.298409 7.825390 8.634200 35 H 6.239169 4.685525 7.179519 5.872950 7.027563 36 H 7.693936 6.363892 8.753248 7.604915 8.719586 37 H 6.520998 5.546220 7.618183 6.798577 7.744311 38 H 6.947222 5.287135 7.803125 6.362858 7.553252 39 H 8.816957 7.036631 9.704622 8.113045 9.396326 40 H 11.152707 10.249113 12.390739 11.580726 12.592617 41 H 11.227070 9.504579 12.162628 10.585360 11.875645 42 H 9.175448 8.528866 10.291994 9.718108 10.544341 43 H 2.920386 4.323120 4.256626 5.323693 5.300933 44 H 9.611875 8.158400 10.322148 8.977926 10.035299 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359727 3.254421 0.000000 34 H 9.995493 2.607709 1.779207 0.000000 35 H 8.269369 3.059453 4.260703 4.746758 0.000000 36 H 9.998979 2.497796 4.715414 4.528805 1.776171 37 H 9.053531 2.474963 4.853548 4.877972 1.774253 38 H 8.720710 4.034410 2.598004 3.460426 3.488484 39 H 10.545593 4.314896 4.529922 4.582020 3.542640 40 H 13.950591 4.493968 6.149612 4.651046 6.443970 41 H 13.021043 5.801971 6.602776 6.117935 5.556879 42 H 11.815338 4.914417 3.582832 2.547754 6.843739 43 H 6.635429 5.144818 4.667958 5.394803 5.924298 44 H 11.012753 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841920 5.913935 7.086147 6.709258 46 H 4.597525 5.574527 4.499372 6.023950 3.819602 47 H 2.675550 8.954863 7.709732 9.131200 8.201765 48 H 2.676029 8.049920 6.707814 8.356785 6.084865 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163707 4.706428 2.416180 0.000000 40 H 4.939757 6.139086 6.057678 4.950980 0.000000 41 H 4.517949 6.285420 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358828 4.694182 43 H 6.815408 5.592007 6.667456 8.346794 9.353483 44 H 7.264907 8.338174 3.664635 4.667072 7.150659 45 H 8.008682 6.741373 7.463980 9.318897 11.187801 46 H 5.527923 4.924885 4.392504 6.023780 9.496659 47 H 9.741304 8.536266 8.827610 10.760001 13.291280 48 H 7.847314 7.205624 6.459343 8.091270 11.925095 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812577 4.167134 9.292792 0.000000 45 H 11.663404 9.204479 2.256685 10.073543 0.000000 46 H 8.488654 7.991876 4.794806 7.426706 4.297771 47 H 13.212220 11.095291 4.704869 11.240279 2.452712 48 H 10.531481 10.134525 6.345766 8.960562 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795634010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2420 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3455 3150. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 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 0.000000595 -0.000003059 -0.000002141 2 9 0.000000374 -0.000002202 -0.000000542 3 9 -0.000000308 0.000001470 0.000000232 4 8 -0.000000240 0.000001453 0.000000633 5 7 -0.000000017 -0.000001018 0.000003166 6 7 -0.000000103 -0.000000326 -0.000001432 7 7 -0.000000003 0.000000460 0.000003615 8 7 0.000000146 -0.000001160 0.000005348 9 7 -0.000000486 0.000002180 -0.000000522 10 6 -0.000000036 0.000000094 0.000000137 11 6 0.000000186 -0.000000410 -0.000001539 12 6 0.000000259 -0.000001367 0.000001317 13 6 -0.000000129 0.000000448 0.000000247 14 6 -0.000000134 0.000001077 -0.000002731 15 6 0.000000262 -0.000000988 -0.000001693 16 6 0.000000213 -0.000000686 -0.000000086 17 6 -0.000000348 0.000001993 0.000000546 18 6 0.000000330 -0.000001215 -0.000001613 19 6 0.000000067 -0.000000401 -0.000000104 20 6 -0.000000408 0.000002368 0.000000522 21 6 0.000000134 -0.000001538 0.000003846 22 6 0.000000499 -0.000002781 -0.000001903 23 6 -0.000000204 0.000001140 0.000000258 24 6 0.000000166 -0.000000506 -0.000001383 25 6 -0.000000350 0.000000404 0.000005259 26 6 0.000000279 -0.000001392 -0.000001657 27 6 -0.000000203 0.000001104 -0.000000923 28 6 0.000000113 -0.000000740 -0.000001373 29 6 -0.000000361 0.000001817 -0.000000752 30 6 -0.000000246 0.000000869 -0.000000921 31 6 0.000000053 0.000001735 -0.000000907 32 1 0.000000280 -0.000001301 -0.000001980 33 1 0.000000232 -0.000001421 0.000001415 34 1 0.000000379 -0.000002391 0.000001003 35 1 -0.000000303 0.000001991 -0.000002385 36 1 -0.000000203 0.000001542 -0.000002728 37 1 -0.000000028 0.000000692 -0.000003986 38 1 -0.000000333 0.000001531 0.000001802 39 1 -0.000000539 0.000002920 0.000000784 40 1 0.000000245 -0.000001336 -0.000000373 41 1 -0.000000651 0.000003550 0.000000842 42 1 0.000000436 -0.000002883 0.000003571 43 1 0.000000738 -0.000003758 -0.000002156 44 1 -0.000000344 0.000001208 0.000006080 45 1 0.000000508 -0.000002630 -0.000002065 46 1 -0.000000315 0.000001793 -0.000000719 47 1 0.000000316 -0.000001392 -0.000001670 48 1 -0.000000520 0.000003060 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000037 Search for a local minimum. Step number 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= -1.05D-11 DEPred=-2.06D-12 R= 5.07D+00 Trust test= 5.07D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.79014795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30090 0.69910 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 3.30769 -0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 0.00000 -0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 0.00000 -0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 -0.00000 0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 -0.00000 0.00000 -0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 -0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 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D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.693494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716871 2.570074 2 9 0 -3.569144 -1.124065 1.740364 3 9 0 -7.011470 -1.113605 -1.428661 4 8 0 -0.871651 0.275457 -1.264309 5 7 0 -2.122078 2.042584 0.714949 6 7 0 1.547889 -1.021098 0.236547 7 7 0 -1.813710 2.737694 -0.402128 8 7 0 -3.474264 3.765171 0.724628 9 7 0 8.648142 0.957560 -1.666392 10 6 0 -1.559278 -0.214780 -0.140716 11 6 0 -0.888222 -1.566553 0.262674 12 6 0 -1.431735 0.804090 1.016691 13 6 0 -3.037258 -0.461095 -0.474551 14 6 0 -0.806518 -2.523747 -0.929629 15 6 0 0.476517 -1.386712 0.873044 16 6 0 -3.968857 -0.899547 0.467964 17 6 0 -3.518352 -0.256786 -1.770157 18 6 0 2.650208 -0.972060 1.061015 19 6 0 -5.304774 -1.125922 0.179641 20 6 0 -4.850675 -0.470444 -2.111021 21 6 0 -3.113244 2.666933 1.370269 22 6 0 2.403006 -1.318230 2.367221 23 6 0 -5.723120 -0.901916 -1.123838 24 6 0 3.945442 -0.566071 0.496037 25 6 0 -2.654872 3.758626 -0.352575 26 6 0 5.122837 -0.581162 1.259927 27 6 0 4.015328 -0.150210 -0.842188 28 6 0 6.332339 -0.190378 0.709821 29 6 0 5.219944 0.242305 -1.403916 30 6 0 6.388335 0.225251 -0.629196 31 6 0 7.633885 0.628801 -1.201123 32 1 0 -1.530537 -2.010858 1.029086 33 1 0 -0.372765 1.027413 1.169526 34 1 0 -1.852058 0.410565 1.942033 35 1 0 -0.151247 -2.114440 -1.699849 36 1 0 -1.797557 -2.688134 -1.360262 37 1 0 -0.407122 -3.488980 -0.607539 38 1 0 -1.065086 1.231426 -1.326209 39 1 0 -2.813439 0.072293 -2.525206 40 1 0 -5.990428 -1.464596 0.947101 41 1 0 -5.210731 -0.308451 -3.120719 42 1 0 -3.527667 2.296553 2.297608 43 1 0 3.086166 -1.357583 3.203584 44 1 0 -2.668045 4.520434 -1.120053 45 1 0 5.101822 -0.905755 2.294948 46 1 0 3.106856 -0.138764 -1.433680 47 1 0 7.236259 -0.206880 1.309274 48 1 0 5.262455 0.563351 -2.439333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615392 4.273546 6.297133 0.000000 5 N 5.081755 3.629484 6.201835 2.933218 0.000000 6 N 2.562413 5.334426 8.720328 3.128546 4.804547 7 N 5.937180 4.752369 6.550037 2.773705 1.351343 8 N 7.162643 4.994532 6.399292 4.786184 2.189932 9 N 9.353060 12.853063 15.797775 9.552664 11.083578 10 C 3.864939 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678114 2.968165 6.386763 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419934 2.919054 14 C 3.914326 4.089019 6.382709 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024672 4.305550 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260103 3.616423 3.612843 2.746669 3.662299 18 C 2.538212 6.258192 9.978304 4.400787 5.655312 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663331 21 C 5.965105 3.836207 6.109226 4.205342 1.342262 22 C 1.712383 6.008097 10.152978 5.143076 5.873794 23 C 7.497423 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637324 11.138141 5.197247 6.608162 25 C 7.079307 5.390451 6.623937 4.017910 2.090042 26 C 4.703976 8.722161 12.439992 6.560445 7.724625 27 C 4.975928 8.071072 11.084330 4.923611 6.700804 28 C 6.078851 9.998659 13.545579 7.484094 8.744331 29 C 6.293705 9.434063 12.306364 6.093285 7.850852 30 C 6.767361 10.324091 13.490236 7.287886 8.805484 31 C 8.192130 11.714639 14.750396 8.513107 10.042356 32 H 2.768077 2.334146 6.073402 3.304698 4.108406 33 H 3.279236 3.895068 7.443584 2.595742 2.072995 34 H 3.419283 2.311741 6.348559 3.355605 2.059644 35 H 4.382086 4.949538 6.938147 2.533828 5.195793 36 H 4.783441 3.898553 5.446899 3.106345 5.176051 37 H 3.817943 4.593893 7.066404 3.849431 5.940391 38 H 5.212319 4.606791 6.392899 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324151 3.854690 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457059 42 H 5.872040 3.465959 6.136052 4.881240 2.131899 43 H 2.446990 6.818262 11.112132 6.188150 6.699273 44 H 8.012773 6.391740 7.120602 4.611689 3.131301 45 H 4.435238 8.691426 12.674396 7.053081 7.960768 46 H 4.906617 7.457503 10.165179 4.003596 6.059425 47 H 6.777928 10.852825 14.536720 8.520222 9.643224 48 H 7.117245 9.915361 12.429114 6.252265 8.165105 6 7 8 9 10 6 N 0.000000 7 N 5.082988 0.000000 8 N 6.954754 2.254490 0.000000 9 N 7.612480 10.687263 12.670926 0.000000 10 C 3.232176 2.974925 4.500667 10.387179 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580238 2.428534 3.609047 10.431990 1.547242 13 C 4.673633 3.425576 4.414785 11.831384 1.535104 14 C 3.026740 5.382885 7.028792 10.102124 2.553499 15 C 1.298708 4.886914 6.494042 8.872419 2.558435 16 C 5.522936 4.316392 4.697881 12.930313 2.577881 17 C 5.502530 3.707319 4.733078 12.227386 2.548493 18 C 1.377410 5.985786 7.750075 6.865668 4.442679 19 C 6.853702 5.239610 5.250768 14.227881 3.868017 20 C 6.837830 4.736625 5.279758 13.581419 3.844575 21 C 6.050873 2.198907 1.324127 12.266763 3.605851 22 C 2.315013 6.473060 7.942378 7.775023 4.817369 23 C 7.398137 5.389909 5.500534 14.501213 4.333159 24 C 2.454108 6.699955 8.594413 5.395640 5.552549 25 C 6.391872 1.323749 1.353444 11.718798 4.127126 26 C 3.744475 7.867205 9.648175 4.833093 6.837155 27 C 2.830260 6.520071 8.595295 4.834194 5.618938 28 C 4.879041 8.727437 10.574311 3.510996 7.937356 29 C 4.215600 7.530128 9.619279 3.511841 6.911038 30 C 5.072752 8.581227 10.565733 2.592061 7.974759 31 C 6.467488 9.713026 11.701978 1.163303 9.292488 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959013 2.733401 4.160835 9.456430 2.160460 34 H 4.064233 3.303346 3.920077 11.116391 2.194224 35 H 2.798587 5.290658 7.175677 9.320276 2.832340 36 H 4.064581 5.509799 6.985932 11.067856 2.767950 37 H 3.259600 6.386873 7.987786 10.143505 3.502252 38 H 3.787309 1.919168 4.053385 9.723041 1.934201 39 H 5.276738 3.551237 4.963412 11.527753 2.709451 40 H 7.584709 6.076565 5.807843 15.066019 4.730801 41 H 7.580109 5.311261 5.864845 13.992363 4.714054 42 H 6.404378 3.228132 2.152663 12.874647 4.015816 43 H 3.358992 7.333570 8.684876 7.746750 5.836993 44 H 7.093874 2.103204 2.150176 11.876391 4.960920 45 H 4.108620 8.268828 9.891041 5.633875 7.126019 46 H 2.449193 5.792243 7.950480 5.653489 4.842555 47 H 5.845617 9.669609 11.438282 3.493412 8.914258 48 H 4.844462 7.677895 9.828151 3.495099 7.240522 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451847 5.913233 4.280111 2.220857 19 C 4.439255 4.407497 2.451854 4.839288 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586220 6.197324 4.756421 2.438979 23 C 5.073499 5.090020 2.798169 5.180833 6.531314 24 C 4.941633 5.573371 7.050615 5.333493 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172385 6.703768 8.343259 6.612491 4.731477 27 C 5.222217 5.834092 7.069002 5.375084 4.122396 28 C 7.364123 7.833517 9.448036 7.687372 5.979006 29 C 6.584768 7.100689 8.339057 6.647874 5.508025 30 C 7.546805 8.012334 9.451814 7.707993 6.309100 31 C 8.921244 9.334608 10.751236 9.014026 7.719611 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129729 35 H 2.166750 4.187727 3.544569 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784899 3.750720 39 H 3.763582 3.871649 2.130677 3.648701 4.949809 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631541 5.712856 3.427753 5.394952 7.032608 42 H 5.102080 2.874217 3.940810 6.407418 5.623994 43 H 4.948574 5.465050 7.199215 5.796238 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359829 6.873491 8.608860 6.922737 4.862775 46 H 4.569118 5.243291 6.226874 4.610499 3.714436 47 H 8.303690 8.731655 10.430331 8.664111 6.875785 48 H 7.047564 7.537523 8.590407 6.974368 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824829 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777037 4.309817 6.823144 4.539400 4.998118 22 C 6.662065 7.301167 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921371 7.806377 1.470258 9.272543 9.174833 25 C 4.909013 4.344959 7.247172 5.582476 5.079243 26 C 9.131674 9.162792 2.511227 10.497564 10.528365 27 C 8.125590 7.591365 2.482171 9.426583 8.962059 28 C 10.328410 10.158288 3.780536 11.686691 11.536697 29 C 9.446789 8.760196 3.762195 10.730768 10.120542 30 C 10.475703 9.983817 4.273635 11.798673 11.357602 31 C 11.821392 11.201806 5.702373 13.129908 12.565846 32 H 2.737750 3.855378 4.307987 3.968569 4.822495 33 H 4.139715 4.492841 3.626021 5.471877 5.749542 34 H 2.893114 4.123378 4.791476 4.169900 5.118117 35 H 4.555164 3.846195 4.095797 5.573912 4.995638 36 H 3.354995 3.006759 5.346972 4.136711 3.847507 37 H 4.532971 4.634491 4.297235 5.494606 5.578277 38 H 4.023927 2.903511 4.935342 5.079334 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709083 4.802743 7.097826 4.399685 5.370533 43 H 7.580684 8.340834 2.220200 8.922208 9.592991 44 H 5.795697 4.895660 7.950369 6.365758 5.536674 45 H 9.252844 9.552677 2.745432 10.621688 10.892853 46 H 7.366189 6.634796 2.669534 8.621647 7.993190 47 H 11.257984 11.186914 4.656071 12.625301 12.564308 48 H 9.788236 8.844376 4.629661 11.017214 10.171131 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076289 8.854080 0.000000 24 C 7.812916 2.538934 9.809071 0.000000 25 C 2.090476 7.665108 5.632907 7.936454 0.000000 26 C 8.854113 3.027680 11.109455 1.403571 9.051336 27 C 7.977958 3.776792 9.771477 1.403093 7.746631 28 C 9.890373 4.411200 12.214855 2.425722 9.873869 29 C 9.111364 4.959020 11.006286 2.426447 8.688070 30 C 10.011977 5.219549 12.173845 2.803580 9.712922 31 C 11.236851 6.624659 13.444651 4.232338 10.787695 32 H 4.950061 4.212256 4.841755 5.688400 6.038217 33 H 3.199774 3.826410 6.132546 4.651848 3.870960 34 H 2.647395 4.612493 5.109530 6.054398 4.137541 35 H 6.407853 4.868184 5.731298 4.899206 6.525043 36 H 6.153338 5.780614 4.319318 6.397737 6.581119 37 H 7.009286 4.632297 5.934585 5.357807 7.592442 38 H 3.677856 5.671846 5.127317 5.626453 3.140402 39 H 4.690071 7.285650 3.373301 7.430874 4.281883 40 H 5.052405 8.513983 2.162603 9.986608 6.332230 41 H 5.781119 9.439605 2.145292 9.847985 5.544019 42 H 1.081150 6.945818 5.172669 8.202904 3.150063 43 H 7.615147 1.080629 9.825362 2.948840 8.472390 44 H 3.136140 8.483315 6.223775 8.498382 1.081456 45 H 9.005912 2.731111 11.351981 2.165337 9.430383 46 H 7.377243 4.041459 8.868307 2.147003 7.039599 47 H 10.741263 5.070965 13.204113 3.408790 10.785243 48 H 9.438775 5.900827 11.160663 3.409767 8.789108 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141685 8.077184 7.520986 8.393963 33 H 5.726894 4.968818 6.830283 6.206238 7.042111 34 H 7.077990 6.518633 8.298424 7.825401 8.634213 35 H 6.239164 4.685524 7.179513 5.872947 7.027559 36 H 7.693931 6.363890 8.753242 7.604913 8.719582 37 H 6.520987 5.546216 7.618172 6.798571 7.744302 38 H 6.947227 5.287136 7.803131 6.362861 7.553257 39 H 8.816955 7.036627 9.704620 8.113041 9.396323 40 H 11.152712 10.249114 12.390744 11.580727 12.592620 41 H 11.227068 9.504574 12.162626 10.585355 11.875642 42 H 9.175470 8.528878 10.292018 9.718123 10.544362 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611890 8.158407 10.322166 8.977936 10.035315 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359744 3.254420 0.000000 34 H 9.995508 2.607708 1.779207 0.000000 35 H 8.269364 3.059453 4.260706 4.746758 0.000000 36 H 9.998974 2.497796 4.715415 4.528803 1.776171 37 H 9.053522 2.474964 4.853549 4.877972 1.774253 38 H 8.720717 4.034410 2.598003 3.460425 3.488485 39 H 10.545591 4.314898 4.529921 4.582020 3.542638 40 H 13.950595 4.493969 6.149612 4.651046 6.443965 41 H 13.021039 5.801974 6.602776 6.117935 5.556874 42 H 11.815362 4.914414 3.582834 2.547754 6.843737 43 H 6.635429 5.144818 4.667955 5.394805 5.924300 44 H 11.012772 6.969254 4.765677 5.189723 7.119831 45 H 4.581345 6.841918 5.913951 7.086162 6.709252 46 H 4.597525 5.574528 4.499378 6.023954 3.819604 47 H 2.675550 8.954862 7.709750 9.131217 8.201759 48 H 2.676029 8.049921 6.707825 8.356794 6.084864 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163711 4.706429 2.416179 0.000000 40 H 4.939750 6.139083 6.057679 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420311 7.186798 4.508975 5.358824 4.694178 43 H 6.815410 5.592010 6.667450 8.346791 9.353488 44 H 7.264909 8.338175 3.664635 4.667072 7.150660 45 H 8.008675 6.741361 7.463985 9.318896 11.187807 46 H 5.527924 4.924885 4.392501 6.023775 9.496659 47 H 9.741298 8.536253 8.827617 10.760000 13.291286 48 H 7.847313 7.205620 6.459346 8.091265 11.925095 41 42 43 44 45 41 H 0.000000 42 H 6.243158 0.000000 43 H 10.485037 7.610276 0.000000 44 H 5.812577 4.167134 9.292786 0.000000 45 H 11.663404 9.204503 2.256687 10.073559 0.000000 46 H 8.488648 7.991882 4.794806 7.426707 4.297771 47 H 13.212219 11.095318 4.704869 11.240301 2.452713 48 H 10.531475 10.134538 6.345765 8.960571 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9793822444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000593 -0.000003093 -0.000002067 2 9 0.000000417 -0.000002214 -0.000000431 3 9 -0.000000241 0.000001485 0.000000264 4 8 -0.000000274 0.000001475 0.000000607 5 7 0.000000130 -0.000000920 0.000002913 6 7 0.000000185 -0.000000224 -0.000001436 7 7 -0.000000230 0.000000380 0.000003824 8 7 -0.000000004 -0.000000896 0.000005335 9 7 -0.000000327 0.000002239 -0.000000595 10 6 -0.000000015 0.000000119 0.000000201 11 6 0.000000080 -0.000000355 -0.000001601 12 6 0.000000171 -0.000001240 0.000001378 13 6 -0.000000055 0.000000447 0.000000194 14 6 -0.000000125 0.000001058 -0.000002734 15 6 0.000000222 -0.000001067 -0.000001627 16 6 0.000000081 -0.000000703 -0.000000174 17 6 -0.000000387 0.000001984 0.000000518 18 6 0.000000247 -0.000001222 -0.000001606 19 6 0.000000050 -0.000000388 -0.000000146 20 6 -0.000000441 0.000002347 0.000000590 21 6 0.000000276 -0.000001826 0.000003956 22 6 0.000000546 -0.000002771 -0.000002044 23 6 -0.000000196 0.000001155 0.000000241 24 6 0.000000090 -0.000000510 -0.000001423 25 6 -0.000000108 0.000000258 0.000005116 26 6 0.000000265 -0.000001385 -0.000001690 27 6 -0.000000159 0.000001092 -0.000000886 28 6 0.000000177 -0.000000679 -0.000001497 29 6 -0.000000291 0.000001802 -0.000000678 30 6 -0.000000106 0.000000924 -0.000000981 31 6 -0.000000399 0.000001583 -0.000000694 32 1 0.000000270 -0.000001306 -0.000001966 33 1 0.000000211 -0.000001445 0.000001409 34 1 0.000000404 -0.000002405 0.000000995 35 1 -0.000000288 0.000002006 -0.000002393 36 1 -0.000000214 0.000001547 -0.000002727 37 1 -0.000000022 0.000000682 -0.000003972 38 1 -0.000000307 0.000001517 0.000001800 39 1 -0.000000534 0.000002904 0.000000785 40 1 0.000000248 -0.000001325 -0.000000380 41 1 -0.000000641 0.000003549 0.000000843 42 1 0.000000399 -0.000002879 0.000003637 43 1 0.000000704 -0.000003766 -0.000002176 44 1 -0.000000375 0.000001246 0.000006066 45 1 0.000000514 -0.000002620 -0.000002045 46 1 -0.000000284 0.000001775 -0.000000711 47 1 0.000000273 -0.000001376 -0.000001668 48 1 -0.000000530 0.000003040 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001649 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 0.000000020 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= -3.59D-11 DEPred=-4.69D-12 R= 7.65D+00 Trust test= 7.65D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.66634744D-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: 0.98656 0.01344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -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 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.967301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716898 2.570068 2 9 0 -3.569140 -1.124055 1.740371 3 9 0 -7.011479 -1.113594 -1.428641 4 8 0 -0.871653 0.275442 -1.264320 5 7 0 -2.122063 2.042584 0.714935 6 7 0 1.547886 -1.021102 0.236546 7 7 0 -1.813698 2.737685 -0.402147 8 7 0 -3.474236 3.765180 0.724616 9 7 0 8.648130 0.957600 -1.666375 10 6 0 -1.559277 -0.214788 -0.140722 11 6 0 -0.888225 -1.566561 0.262670 12 6 0 -1.431725 0.804087 1.016681 13 6 0 -3.037260 -0.461098 -0.474550 14 6 0 -0.806524 -2.523758 -0.929631 15 6 0 0.476514 -1.386724 0.873041 16 6 0 -3.968857 -0.899541 0.467971 17 6 0 -3.518358 -0.256793 -1.770155 18 6 0 2.650205 -0.972070 1.061014 19 6 0 -5.304776 -1.125911 0.179654 20 6 0 -4.850682 -0.470447 -2.111012 21 6 0 -3.113220 2.666943 1.370261 22 6 0 2.403004 -1.318253 2.367217 23 6 0 -5.723126 -0.901910 -1.123824 24 6 0 3.945438 -0.566072 0.496039 25 6 0 -2.654853 3.758623 -0.352593 26 6 0 5.122833 -0.581172 1.259927 27 6 0 4.015321 -0.150191 -0.842179 28 6 0 6.332334 -0.190378 0.709825 29 6 0 5.219934 0.242333 -1.403904 30 6 0 6.388327 0.225271 -0.629186 31 6 0 7.633875 0.628832 -1.201109 32 1 0 -1.530542 -2.010863 1.029084 33 1 0 -0.372753 1.027405 1.169510 34 1 0 -1.852046 0.410568 1.942026 35 1 0 -0.151250 -2.114455 -1.699850 36 1 0 -1.797564 -2.688141 -1.360264 37 1 0 -0.407133 -3.488992 -0.607538 38 1 0 -1.065084 1.231412 -1.326223 39 1 0 -2.813446 0.072278 -2.525209 40 1 0 -5.990429 -1.464578 0.947118 41 1 0 -5.210743 -0.308458 -3.120710 42 1 0 -3.527638 2.296570 2.297605 43 1 0 3.086165 -1.357613 3.203579 44 1 0 -2.668027 4.520427 -1.120075 45 1 0 5.101821 -0.905780 2.294944 46 1 0 3.106847 -0.138739 -1.433669 47 1 0 7.236255 -0.206887 1.309277 48 1 0 5.262443 0.563394 -2.439317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081768 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334420 8.720328 3.128545 4.804534 7 N 5.937195 4.752367 6.550035 2.773703 1.351343 8 N 7.162655 4.994535 6.399299 4.786185 2.189932 9 N 9.353060 12.853050 15.797776 9.552657 11.083541 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678126 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089025 6.382714 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024676 4.305548 16 C 5.230216 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258185 9.978303 4.400790 5.655302 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836210 6.109233 4.205343 1.342262 22 C 1.712383 6.008091 10.152976 5.143083 5.873797 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637315 11.138141 5.197246 6.608143 25 C 7.079321 5.390451 6.623939 4.017910 2.090042 26 C 4.703976 8.722153 12.439992 6.560448 7.724611 27 C 4.975927 8.071061 11.084331 4.923604 6.700772 28 C 6.078851 9.998648 13.545579 7.484094 8.744311 29 C 6.293704 9.434050 12.306365 6.093276 7.850815 30 C 6.767361 10.324080 13.490236 7.287881 8.805453 31 C 8.192129 11.714626 14.750397 8.513101 10.042322 32 H 2.768075 2.334147 6.073399 3.304698 4.108408 33 H 3.279252 3.895067 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348559 3.355605 2.059644 35 H 4.382080 4.949544 6.938156 2.533826 5.195792 36 H 4.783436 3.898562 5.446906 3.106339 5.176052 37 H 3.817933 4.593897 7.066407 3.849430 5.940391 38 H 5.212332 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937721 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465964 6.136063 4.881242 2.131899 43 H 2.446990 6.818256 11.112129 6.188159 6.699278 44 H 8.012788 6.391739 7.120603 4.611688 3.131302 45 H 4.435238 8.691419 12.674395 7.053087 7.960764 46 H 4.906617 7.457492 10.165180 4.003584 6.059387 47 H 6.777928 10.852815 14.536720 8.520223 9.643208 48 H 7.117244 9.915348 12.429116 6.252253 8.165062 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687228 12.670876 0.000000 10 C 3.232171 2.974923 4.500669 10.387168 0.000000 11 C 2.496567 4.452530 5.943762 10.051601 1.562155 12 C 3.580225 2.428534 3.609047 10.431963 1.547242 13 C 4.673631 3.425574 4.414789 11.831378 1.535104 14 C 3.026746 5.382883 7.028795 10.102135 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697886 12.930304 2.577881 17 C 5.502530 3.707318 4.733085 12.227385 2.548493 18 C 1.377410 5.985780 7.750063 6.865668 4.442677 19 C 6.853700 5.239608 5.250774 14.227876 3.868017 20 C 6.837831 4.736624 5.279766 13.581420 3.844575 21 C 6.050858 2.198907 1.324127 12.266718 3.605853 22 C 2.315013 6.473067 7.942379 7.775022 4.817371 23 C 7.398137 5.389907 5.500542 14.501212 4.333159 24 C 2.454108 6.699940 8.594390 5.395640 5.552544 25 C 6.391860 1.323749 1.353444 11.718754 4.127126 26 C 3.744475 7.867196 9.648157 4.833093 6.837152 27 C 2.830260 6.520040 8.595257 4.834193 5.618928 28 C 4.879041 8.727421 10.574284 3.510996 7.937351 29 C 4.215600 7.530092 9.619233 3.511841 6.911027 30 C 5.072751 8.581199 10.565693 2.592061 7.974750 31 C 6.467488 9.712993 11.701932 1.163303 9.292478 32 H 3.329333 4.967626 6.101911 10.939956 2.143632 33 H 2.958995 2.733403 4.160834 9.456397 2.160460 34 H 4.064219 3.303346 3.920077 11.116362 2.194224 35 H 2.798592 5.290655 7.175679 9.320287 2.832341 36 H 4.064585 5.509795 6.985936 11.067866 2.767949 37 H 3.259610 6.386871 7.987788 10.143525 3.502252 38 H 3.787305 1.919166 4.053385 9.723025 1.934201 39 H 5.276740 3.551236 4.963419 11.527755 2.709451 40 H 7.584707 6.076563 5.807848 15.066012 4.730802 41 H 7.580111 5.311260 5.864854 13.992368 4.714054 42 H 6.404362 3.228132 2.152663 12.874600 4.015819 43 H 3.358992 7.333580 8.684879 7.746749 5.836996 44 H 7.093863 2.103204 2.150176 11.876346 4.960919 45 H 4.108620 8.268830 9.891034 5.633875 7.126020 46 H 2.449193 5.792203 7.950436 5.653489 4.842541 47 H 5.845617 9.669598 11.438258 3.493412 8.914254 48 H 4.844462 7.677850 9.828096 3.495099 7.240509 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639499 1.397064 3.633133 4.921608 18 C 3.675766 4.451837 5.913231 4.280114 2.220857 19 C 4.439255 4.407497 2.451854 4.839294 5.828561 20 C 4.747305 4.805848 2.442662 4.686893 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586222 6.197324 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180838 6.531313 24 C 4.941633 5.573355 7.050612 5.333499 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172385 6.703756 8.343257 6.612494 4.731477 27 C 5.222218 5.834065 7.068996 5.375096 4.122396 28 C 7.364123 7.833501 9.448033 7.687378 5.979006 29 C 6.584769 7.100660 8.339051 6.647887 5.508025 30 C 7.546806 8.012310 9.451809 7.708003 6.309100 31 C 8.921244 9.334582 10.751230 9.014037 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784896 3.750723 39 H 3.763581 3.871650 2.130677 3.648700 4.949811 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394954 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796235 3.498933 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359829 6.873487 8.608860 6.922736 4.862775 46 H 4.569119 5.243260 6.226867 4.610514 3.714436 47 H 8.303690 8.731641 10.430329 8.664115 6.875785 48 H 7.047565 7.537489 8.590399 6.974384 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824830 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777042 4.309824 6.823131 4.539406 4.998125 22 C 6.662062 7.301169 1.373723 8.014506 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806377 1.470258 9.272539 9.174835 25 C 4.909014 4.344961 7.247164 5.582477 5.079246 26 C 9.131669 9.162794 2.511226 10.497560 10.528367 27 C 8.125583 7.591364 2.482171 9.426578 8.962060 28 C 10.328404 10.158289 3.780536 11.686687 11.536699 29 C 9.446781 8.760195 3.762194 10.730763 10.120543 30 C 10.475696 9.983816 4.273635 11.798668 11.357604 31 C 11.821384 11.201805 5.702373 13.129902 12.565847 32 H 2.737748 3.855374 4.307987 3.968566 4.822491 33 H 4.139715 4.492841 3.626010 5.471877 5.749543 34 H 2.893114 4.123378 4.791465 4.169900 5.118117 35 H 4.555171 3.846201 4.095798 5.573920 4.995646 36 H 3.355003 3.006758 5.346974 4.136720 3.847509 37 H 4.532974 4.634491 4.297240 5.494610 5.578278 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709091 4.802751 7.097810 4.399694 5.370543 43 H 7.580680 8.340837 2.220200 8.922203 9.592992 44 H 5.795697 4.895662 7.950363 6.365758 5.536675 45 H 9.252841 9.552680 2.745432 10.621684 10.892855 46 H 7.366182 6.634794 2.669534 8.621643 7.993191 47 H 11.257979 11.186915 4.656071 12.625297 12.564310 48 H 9.788227 8.844374 4.629661 11.017209 10.171132 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 5.076296 8.854078 0.000000 24 C 7.812892 2.538933 9.809071 0.000000 25 C 2.090476 7.665113 5.632909 7.936435 0.000000 26 C 8.854094 3.027680 11.109454 1.403571 9.051323 27 C 7.977921 3.776792 9.771476 1.403093 7.746596 28 C 9.890346 4.411200 12.214854 2.425722 9.873848 29 C 9.111321 4.959020 11.006285 2.426447 8.688028 30 C 10.011939 5.219549 12.173844 2.803580 9.712888 31 C 11.236809 6.624658 13.444650 4.232337 10.787655 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199772 3.826414 6.132546 4.651827 3.870960 34 H 2.647395 4.612490 5.109529 6.054380 4.137541 35 H 6.407855 4.868181 5.731306 4.899211 6.525042 36 H 6.153344 5.780612 4.319325 6.397742 6.581118 37 H 7.009289 4.632294 5.934588 5.357818 7.592442 38 H 3.677857 5.671854 5.127317 5.626448 3.140401 39 H 4.690078 7.285655 3.373301 7.430877 4.281886 40 H 5.052410 8.513978 2.162603 9.986603 6.332231 41 H 5.781127 9.439607 2.145292 9.847988 5.544023 42 H 1.081150 6.945813 5.172680 8.202879 3.150063 43 H 7.615148 1.080629 9.825360 2.948840 8.472398 44 H 3.136140 8.483322 6.223776 8.498365 1.081456 45 H 9.005902 2.731111 11.351981 2.165337 9.430382 46 H 7.377202 4.041458 8.868306 2.147003 7.039556 47 H 10.741240 5.070965 13.204112 3.408790 10.785226 48 H 9.438725 5.900827 11.160661 3.409767 8.789055 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141686 8.077184 7.520987 8.393964 33 H 5.726880 4.968784 6.830264 6.206202 7.042082 34 H 7.077976 6.518607 8.298406 7.825373 8.634188 35 H 6.239166 4.685536 7.179518 5.872960 7.027568 36 H 7.693933 6.363900 8.753247 7.604924 8.719590 37 H 6.520994 5.546236 7.618183 6.798593 7.744319 38 H 6.947226 5.287120 7.803126 6.362843 7.553245 39 H 8.816960 7.036628 9.704624 8.113042 9.396325 40 H 11.152706 10.249109 12.390738 11.580721 12.592614 41 H 11.227072 9.504578 12.162630 10.585359 11.875646 42 H 9.175447 8.528840 10.291988 9.718080 10.544323 43 H 2.920387 4.323119 4.256625 5.323692 5.300932 44 H 9.611879 8.158372 10.322147 8.977894 10.035281 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359712 3.254422 0.000000 34 H 9.995481 2.607710 1.779207 0.000000 35 H 8.269374 3.059453 4.260701 4.746757 0.000000 36 H 9.998984 2.497797 4.715413 4.528806 1.776171 37 H 9.053541 2.474963 4.853547 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488483 39 H 10.545592 4.314895 4.529922 4.582021 3.542641 40 H 13.950588 4.493967 6.149611 4.651045 6.443973 41 H 13.021044 5.801970 6.602777 6.117935 5.556881 42 H 11.815318 4.914420 3.582831 2.547754 6.843740 43 H 6.635428 5.144817 4.667961 5.394804 5.924296 44 H 11.012732 6.969254 4.765678 5.189724 7.119829 45 H 4.581345 6.841918 5.913947 7.086155 6.709250 46 H 4.597525 5.574529 4.499339 6.023925 3.819621 47 H 2.675549 8.954862 7.709735 9.131201 8.201761 48 H 2.676029 8.049922 6.707784 8.356762 6.084880 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163705 4.706427 2.416180 0.000000 40 H 4.939761 6.139089 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358831 4.694186 43 H 6.815407 5.592005 6.667461 8.346796 9.353482 44 H 7.264906 8.338173 3.664634 4.667074 7.150660 45 H 8.008674 6.741361 7.463991 9.318901 11.187801 46 H 5.527937 4.924910 4.392479 6.023774 9.496654 47 H 9.741301 8.536262 8.827615 10.760005 13.291279 48 H 7.847327 7.205646 6.459321 8.091264 11.925089 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485039 7.610272 0.000000 44 H 5.812579 4.167134 9.292796 0.000000 45 H 11.663407 9.204489 2.256687 10.073560 0.000000 46 H 8.488652 7.991842 4.794805 7.426664 4.297771 47 H 13.212223 11.095291 4.704869 11.240286 2.452713 48 H 10.531479 10.134488 6.345764 8.960517 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797380880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. 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 2411 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000612 -0.000003061 -0.000002131 2 9 0.000000393 -0.000002213 -0.000000489 3 9 -0.000000299 0.000001473 0.000000234 4 8 -0.000000238 0.000001445 0.000000621 5 7 0.000000026 -0.000000982 0.000003092 6 7 -0.000000113 -0.000000330 -0.000001440 7 7 -0.000000052 0.000000434 0.000003712 8 7 0.000000102 -0.000001099 0.000005332 9 7 -0.000000395 0.000002202 -0.000000562 10 6 -0.000000050 0.000000089 0.000000186 11 6 0.000000166 -0.000000401 -0.000001537 12 6 0.000000234 -0.000001349 0.000001333 13 6 -0.000000118 0.000000447 0.000000244 14 6 -0.000000131 0.000001080 -0.000002731 15 6 0.000000212 -0.000000999 -0.000001727 16 6 0.000000196 -0.000000665 -0.000000183 17 6 -0.000000352 0.000001989 0.000000555 18 6 0.000000341 -0.000001219 -0.000001570 19 6 0.000000044 -0.000000403 -0.000000128 20 6 -0.000000399 0.000002369 0.000000537 21 6 0.000000176 -0.000001641 0.000003887 22 6 0.000000490 -0.000002783 -0.000001897 23 6 -0.000000207 0.000001135 0.000000292 24 6 0.000000129 -0.000000496 -0.000001411 25 6 -0.000000306 0.000000388 0.000005222 26 6 0.000000370 -0.000001369 -0.000001643 27 6 -0.000000155 0.000001121 -0.000000988 28 6 0.000000148 -0.000000662 -0.000001552 29 6 -0.000000214 0.000001804 -0.000000657 30 6 -0.000000105 0.000000910 -0.000000968 31 6 -0.000000339 0.000001614 -0.000000732 32 1 0.000000292 -0.000001299 -0.000001985 33 1 0.000000224 -0.000001426 0.000001415 34 1 0.000000394 -0.000002379 0.000000977 35 1 -0.000000301 0.000001990 -0.000002388 36 1 -0.000000201 0.000001543 -0.000002725 37 1 -0.000000026 0.000000688 -0.000003985 38 1 -0.000000335 0.000001535 0.000001800 39 1 -0.000000536 0.000002919 0.000000787 40 1 0.000000256 -0.000001334 -0.000000371 41 1 -0.000000655 0.000003552 0.000000832 42 1 0.000000435 -0.000002865 0.000003561 43 1 0.000000744 -0.000003763 -0.000002154 44 1 -0.000000355 0.000001219 0.000006080 45 1 0.000000496 -0.000002622 -0.000002038 46 1 -0.000000320 0.000001772 -0.000000723 47 1 0.000000263 -0.000001386 -0.000001663 48 1 -0.000000543 0.000003027 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000027 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 7.73D-12 DEPred=-1.97D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-9.57253525D-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= 5.38259592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D5 -2.80169 0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 -0.00000 -0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 -0.00001 -0.00001 -0.98309 D11 1.10346 -0.00000 0.00000 -0.00000 -0.00000 1.10345 D12 -3.12112 -0.00000 0.00000 -0.00001 -0.00001 -3.12113 D13 2.12440 -0.00000 0.00000 -0.00001 -0.00001 2.12439 D14 -2.07224 -0.00000 0.00000 -0.00001 -0.00001 -2.07225 D15 -0.01364 -0.00000 0.00000 -0.00001 -0.00001 -0.01365 D16 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11441 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00001 -0.00001 -0.92029 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00001 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D34 -0.82067 -0.00000 0.00000 -0.00001 -0.00001 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00001 -0.00001 1.22748 D36 1.17589 -0.00000 0.00000 -0.00001 -0.00001 1.17588 D37 -2.93748 -0.00000 0.00000 -0.00001 -0.00001 -2.93749 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00001 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 -0.00002 -0.00002 1.93366 D64 -1.23942 -0.00000 0.00000 -0.00002 -0.00002 -1.23944 D65 -2.16756 -0.00000 0.00000 -0.00002 -0.00002 -2.16758 D66 0.94253 -0.00000 0.00000 -0.00002 -0.00002 0.94251 D67 -0.10430 -0.00000 0.00000 -0.00002 -0.00002 -0.10432 D68 3.00579 -0.00000 0.00000 -0.00002 -0.00002 3.00577 D69 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13964 D88 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D89 -3.06632 0.00000 0.00000 -0.00002 -0.00002 -3.06634 D90 0.07582 -0.00000 0.00000 -0.00002 -0.00002 0.07580 D91 0.07831 -0.00000 0.00000 -0.00002 -0.00002 0.07828 D92 -3.06274 -0.00000 0.00000 -0.00003 -0.00003 -3.06276 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D102 0.00960 -0.00000 0.00000 -0.00000 -0.00000 0.00960 D103 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D104 -3.13253 0.00000 0.00000 -0.00000 -0.00000 -3.13254 D105 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D114 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.896103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716862 2.570074 2 9 0 -3.569146 -1.124072 1.740360 3 9 0 -7.011467 -1.113606 -1.428671 4 8 0 -0.871650 0.275466 -1.264303 5 7 0 -2.122084 2.042584 0.714958 6 7 0 1.547891 -1.021096 0.236546 7 7 0 -1.813715 2.737699 -0.402115 8 7 0 -3.474275 3.765166 0.724640 9 7 0 8.648147 0.957540 -1.666400 10 6 0 -1.559278 -0.214777 -0.140713 11 6 0 -0.888220 -1.566550 0.262672 12 6 0 -1.431740 0.804090 1.016698 13 6 0 -3.037258 -0.461093 -0.474552 14 6 0 -0.806515 -2.523740 -0.929633 15 6 0 0.476518 -1.386708 0.873043 16 6 0 -3.968857 -0.899550 0.467960 17 6 0 -3.518350 -0.256780 -1.770158 18 6 0 2.650209 -0.972057 1.061014 19 6 0 -5.304774 -1.125926 0.179634 20 6 0 -4.850671 -0.470439 -2.111024 21 6 0 -3.113255 2.666927 1.370278 22 6 0 2.403006 -1.318222 2.367221 23 6 0 -5.723118 -0.901916 -1.123845 24 6 0 3.945444 -0.566070 0.496035 25 6 0 -2.654881 3.758628 -0.352560 26 6 0 5.122835 -0.581139 1.259932 27 6 0 4.015335 -0.150236 -0.842197 28 6 0 6.332338 -0.190361 0.709824 29 6 0 5.219952 0.242273 -1.403927 30 6 0 6.388339 0.225241 -0.629201 31 6 0 7.633890 0.628786 -1.201130 32 1 0 -1.530535 -2.010858 1.029084 33 1 0 -0.372770 1.027414 1.169534 34 1 0 -1.852063 0.410561 1.942038 35 1 0 -0.151245 -2.114430 -1.699852 36 1 0 -1.797555 -2.688128 -1.360265 37 1 0 -0.407117 -3.488973 -0.607546 38 1 0 -1.065087 1.231434 -1.326201 39 1 0 -2.813436 0.072303 -2.525204 40 1 0 -5.990428 -1.464604 0.947092 41 1 0 -5.210727 -0.308443 -3.120723 42 1 0 -3.527680 2.296541 2.297614 43 1 0 3.086167 -1.357576 3.203584 44 1 0 -2.668054 4.520439 -1.120035 45 1 0 5.101816 -0.905709 2.294960 46 1 0 3.106866 -0.138807 -1.433695 47 1 0 7.236254 -0.206845 1.309283 48 1 0 5.262466 0.563298 -2.439351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615388 4.273546 6.297133 0.000000 5 N 5.081749 3.629484 6.201834 2.933218 0.000000 6 N 2.562413 5.334429 8.720328 3.128546 4.804553 7 N 5.937174 4.752370 6.550038 2.773706 1.351343 8 N 7.162637 4.994531 6.399288 4.786184 2.189932 9 N 9.353061 12.853069 15.797775 9.552667 11.083595 10 C 3.864936 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678109 2.968165 6.386763 2.407511 1.449651 13 C 5.019021 2.372400 4.138896 2.419934 2.919053 14 C 3.914329 4.089018 6.382707 2.819894 5.028590 15 C 1.750357 4.145915 7.838520 3.024670 4.305551 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260102 3.616423 3.612843 2.746669 3.662298 18 C 2.538212 6.258195 9.978305 4.400785 5.655316 19 C 6.536404 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663330 21 C 5.965099 3.836206 6.109223 4.205341 1.342262 22 C 1.712383 6.008099 10.152979 5.143072 5.873792 23 C 7.497423 3.590629 1.340737 4.994266 5.001871 24 C 3.979493 7.637328 11.138142 5.197247 6.608170 25 C 7.079300 5.390450 6.623935 4.017911 2.090042 26 C 4.703976 8.722163 12.439991 6.560441 7.724621 27 C 4.975928 8.071080 11.084332 4.923619 6.700829 28 C 6.078852 9.998661 13.545578 7.484091 8.744331 29 C 6.293705 9.434071 12.306365 6.093292 7.850878 30 C 6.767361 10.324097 13.490236 7.287888 8.805498 31 C 8.192130 11.714644 14.750396 8.513110 10.042372 32 H 2.768077 2.334147 6.073404 3.304698 4.108405 33 H 3.279228 3.895069 7.443584 2.595741 2.072995 34 H 3.419279 2.311742 6.348560 3.355604 2.059644 35 H 4.382089 4.949537 6.938143 2.533829 5.195794 36 H 4.783443 3.898549 5.446897 3.106347 5.176051 37 H 3.817949 4.593892 7.066403 3.849432 5.940391 38 H 5.212314 4.606791 6.392898 0.977305 2.437526 39 H 6.470052 4.494158 4.498025 2.324151 3.854689 40 H 6.937727 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755505 5.457058 42 H 5.872036 3.465956 6.136048 4.881239 2.131899 43 H 2.446990 6.818265 11.112134 6.188147 6.699270 44 H 8.012766 6.391740 7.120601 4.611689 3.131301 45 H 4.435238 8.691424 12.674395 7.053073 7.960752 46 H 4.906618 7.457514 10.165182 4.003612 6.059463 47 H 6.777928 10.852825 14.536718 8.520216 9.643218 48 H 7.117245 9.915371 12.429116 6.252277 8.165142 6 7 8 9 10 6 N 0.000000 7 N 5.082994 0.000000 8 N 6.954761 2.254490 0.000000 9 N 7.612480 10.687279 12.670950 0.000000 10 C 3.232178 2.974926 4.500666 10.387184 0.000000 11 C 2.496566 4.452532 5.943760 10.051600 1.562155 12 C 3.580243 2.428534 3.609047 10.432003 1.547241 13 C 4.673634 3.425577 4.414783 11.831387 1.535104 14 C 3.026738 5.382887 7.028791 10.102118 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522937 4.316393 4.697879 12.930316 2.577881 17 C 5.502530 3.707320 4.733075 12.227387 2.548493 18 C 1.377410 5.985788 7.750080 6.865668 4.442680 19 C 6.853703 5.239611 5.250765 14.227884 3.868017 20 C 6.837829 4.736626 5.279754 13.581418 3.844575 21 C 6.050879 2.198907 1.324127 12.266784 3.605850 22 C 2.315013 6.473056 7.942377 7.775023 4.817367 23 C 7.398137 5.389909 5.500531 14.501214 4.333159 24 C 2.454108 6.699961 8.594423 5.395640 5.552551 25 C 6.391878 1.323749 1.353444 11.718819 4.127126 26 C 3.744476 7.867198 9.648171 4.833092 6.837153 27 C 2.830259 6.520097 8.595326 4.834193 5.618947 28 C 4.879042 8.727435 10.574312 3.510996 7.937356 29 C 4.215600 7.530155 9.619312 3.511841 6.911046 30 C 5.072752 8.581241 10.565752 2.592061 7.974763 31 C 6.467488 9.713041 11.702000 1.163303 9.292492 32 H 3.329332 4.967627 6.101906 10.939954 2.143632 33 H 2.959020 2.733401 4.160836 9.456445 2.160460 34 H 4.064238 3.303346 3.920077 11.116403 2.194225 35 H 2.798585 5.290660 7.175677 9.320270 2.832340 36 H 4.064580 5.509801 6.985930 11.067850 2.767950 37 H 3.259596 6.386875 7.987785 10.143494 3.502252 38 H 3.787311 1.919169 4.053385 9.723049 1.934201 39 H 5.276738 3.551238 4.963409 11.527753 2.709451 40 H 7.584711 6.076566 5.807840 15.066022 4.730801 41 H 7.580108 5.311262 5.864841 13.992361 4.714054 42 H 6.404384 3.228132 2.152663 12.874669 4.015814 43 H 3.358992 7.333565 8.684874 7.746750 5.836991 44 H 7.093879 2.103204 2.150176 11.876412 4.960920 45 H 4.108621 8.268809 9.891022 5.633874 7.126014 46 H 2.449191 5.792284 7.950524 5.653488 4.842569 47 H 5.845618 9.669600 11.438274 3.493412 8.914255 48 H 4.844461 7.677935 9.828197 3.495099 7.240534 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908897 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819904 4.490298 17 C 3.572880 3.639498 1.397064 3.633131 4.921607 18 C 3.675766 4.451850 5.913234 4.280111 2.220857 19 C 4.439255 4.407497 2.451854 4.839286 5.828564 20 C 4.747306 4.805847 2.442662 4.686889 6.174395 21 C 4.909164 2.534299 3.632310 6.128105 5.437432 22 C 3.914456 4.586219 6.197324 4.756422 2.438979 23 C 5.073500 5.090020 2.798169 5.180831 6.531314 24 C 4.941633 5.573378 7.050616 5.333491 3.584555 25 C 5.644211 3.478539 4.238766 6.574011 6.146726 26 C 6.172386 6.703765 8.343258 6.612495 4.731478 27 C 5.222216 5.834111 7.069008 5.375073 4.122396 28 C 7.364123 7.833518 9.448035 7.687373 5.979007 29 C 6.584767 7.100708 8.339063 6.647864 5.508025 30 C 7.546805 8.012345 9.451817 7.707988 6.309100 31 C 8.921243 9.334620 10.751239 9.014021 7.719610 32 H 1.094241 2.816708 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147932 2.576273 34 H 2.767350 1.089858 2.829200 4.236719 3.129730 35 H 2.166750 4.187728 3.544567 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703022 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784899 3.750719 39 H 3.763582 3.871649 2.130677 3.648701 4.949808 40 H 5.148917 5.092491 3.427728 5.613984 6.467839 41 H 5.631541 5.712856 3.427753 5.394951 7.032608 42 H 5.102078 2.874217 3.940807 6.407416 5.623995 43 H 4.948574 5.465048 7.199215 5.796240 3.498933 44 H 6.490849 4.461541 5.036727 7.288487 6.982484 45 H 6.359831 6.873480 8.608856 6.922746 4.862777 46 H 4.569116 5.243321 6.226884 4.610481 3.714435 47 H 8.303691 8.731650 10.430329 8.664115 6.875785 48 H 7.047562 7.537549 8.590415 6.974353 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824828 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777035 4.309814 6.823149 4.539397 4.998115 22 C 6.662066 7.301166 1.373723 8.014511 8.566753 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921374 7.806376 1.470258 9.272545 9.174833 25 C 4.909013 4.344958 7.247175 5.582475 5.079242 26 C 9.131674 9.162790 2.511227 10.497564 10.528363 27 C 8.125596 7.591368 2.482171 9.426587 8.962060 28 C 10.328411 10.158286 3.780537 11.686692 11.536695 29 C 9.446795 8.760199 3.762195 10.730773 10.120543 30 C 10.475706 9.983817 4.273636 11.798676 11.357602 31 C 11.821396 11.201806 5.702373 13.129910 12.565845 32 H 2.737751 3.855380 4.307987 3.968571 4.822497 33 H 4.139715 4.492840 3.626026 5.471877 5.749542 34 H 2.893115 4.123378 4.791481 4.169901 5.118117 35 H 4.555162 3.846193 4.095796 5.573909 4.995635 36 H 3.354992 3.006759 5.346971 4.136708 3.847506 37 H 4.532970 4.634491 4.297233 5.494605 5.578277 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148590 40 H 2.153045 3.866970 8.655415 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709080 4.802739 7.097832 4.399681 5.370529 43 H 7.580685 8.340833 2.220200 8.922209 9.592991 44 H 5.795697 4.895660 7.950372 6.365758 5.536673 45 H 9.252842 9.552673 2.745433 10.621686 10.892850 46 H 7.366198 6.634802 2.669534 8.621654 7.993194 47 H 11.257983 11.186910 4.656071 12.625300 12.564305 48 H 9.788244 8.844381 4.629661 11.017219 10.171134 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076285 8.854081 0.000000 24 C 7.812925 2.538934 9.809072 0.000000 25 C 2.090476 7.665105 5.632906 7.936462 0.000000 26 C 8.854111 3.027680 11.109454 1.403571 9.051330 27 C 7.977985 3.776793 9.771480 1.403093 7.746660 28 C 9.890375 4.411200 12.214854 2.425722 9.873868 29 C 9.111393 4.959021 11.006288 2.426447 8.688102 30 C 10.011994 5.219550 12.173846 2.803580 9.712938 31 C 11.236871 6.624659 13.444652 4.232337 10.787714 32 H 4.950059 4.212256 4.841756 5.688400 6.038216 33 H 3.199775 3.826408 6.132546 4.651856 3.870960 34 H 2.647395 4.612492 5.109530 6.054405 4.137541 35 H 6.407852 4.868186 5.731294 4.899204 6.525044 36 H 6.153336 5.780615 4.319316 6.397735 6.581120 37 H 7.009285 4.632299 5.934584 5.357802 7.592442 38 H 3.677856 5.671842 5.127317 5.626455 3.140402 39 H 4.690069 7.285648 3.373301 7.430873 4.281882 40 H 5.052402 8.513985 2.162603 9.986610 6.332229 41 H 5.781116 9.439604 2.145292 9.847984 5.544018 42 H 1.081150 6.945819 5.172665 8.202915 3.150063 43 H 7.615146 1.080629 9.825363 2.948841 8.472386 44 H 3.136139 8.483311 6.223774 8.498389 1.081456 45 H 9.005896 2.731110 11.351979 2.165337 9.430363 46 H 7.377283 4.041460 8.868311 2.147003 7.039643 47 H 10.741258 5.070964 13.204111 3.408790 10.785233 48 H 9.438815 5.900828 11.160666 3.409767 8.789153 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809164 6.141684 8.077184 7.520984 8.393962 33 H 5.726891 4.968842 6.830284 6.206262 7.042124 34 H 7.077989 6.518652 8.298426 7.825419 8.634224 35 H 6.239168 4.685512 7.179515 5.872936 7.027554 36 H 7.693934 6.363881 8.753243 7.604903 8.719577 37 H 6.520992 5.546198 7.618174 6.798554 7.744294 38 H 6.947221 5.287151 7.803128 6.362877 7.553264 39 H 8.816952 7.036630 9.704617 8.113043 9.396323 40 H 11.152712 10.249118 12.390745 11.580731 12.592623 41 H 11.227065 9.504574 12.162622 10.585355 11.875640 42 H 9.175469 8.528905 10.292022 9.718152 10.544380 43 H 2.920386 4.323121 4.256626 5.323694 5.300933 44 H 9.611882 8.158437 10.322164 8.977969 10.035332 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.359758 3.254419 0.000000 34 H 9.995520 2.607707 1.779207 0.000000 35 H 8.269358 3.059453 4.260708 4.746759 0.000000 36 H 9.998969 2.497796 4.715416 4.528802 1.776171 37 H 9.053512 2.474964 4.853550 4.877972 1.774253 38 H 8.720724 4.034410 2.598003 3.460426 3.488485 39 H 10.545590 4.314900 4.529921 4.582020 3.542636 40 H 13.950598 4.493970 6.149612 4.651046 6.443962 41 H 13.021037 5.801976 6.602776 6.117935 5.556871 42 H 11.815382 4.914412 3.582835 2.547753 6.843735 43 H 6.635429 5.144819 4.667952 5.394805 5.924301 44 H 11.012792 6.969254 4.765677 5.189723 7.119832 45 H 4.581344 6.841921 5.913936 7.086153 6.709261 46 H 4.597524 5.574525 4.499415 6.023981 3.819583 47 H 2.675550 8.954863 7.709745 9.131215 8.201763 48 H 2.676028 8.049918 6.707857 8.356819 6.084847 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163713 4.706429 2.416179 0.000000 40 H 4.939747 6.139082 6.057678 4.950980 0.000000 41 H 4.517948 6.285420 4.772615 2.499322 4.300204 42 H 6.420307 7.186796 4.508974 5.358821 4.694173 43 H 6.815411 5.592012 6.667446 8.346789 9.353491 44 H 7.264910 8.338175 3.664636 4.667071 7.150660 45 H 8.008684 6.741376 7.463973 9.318891 11.187806 46 H 5.527908 4.924856 4.392529 6.023781 9.496665 47 H 9.741302 8.536260 8.827610 10.759995 13.291286 48 H 7.847298 7.205595 6.459369 8.091270 11.925101 41 42 43 44 45 41 H 0.000000 42 H 6.243154 0.000000 43 H 10.485036 7.610277 0.000000 44 H 5.812576 4.167134 9.292782 0.000000 45 H 11.663400 9.204489 2.256685 10.073537 0.000000 46 H 8.488650 7.991920 4.794807 7.426753 4.297771 47 H 13.212215 11.095315 4.704869 11.240290 2.452712 48 H 10.531475 10.134576 6.345767 8.960620 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739710 0.0624627 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9792113215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2524 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000569 -0.000003079 -0.000002093 2 9 0.000000415 -0.000002200 -0.000000488 3 9 -0.000000234 0.000001482 0.000000275 4 8 -0.000000310 0.000001492 0.000000612 5 7 0.000000196 -0.000000897 0.000002871 6 7 0.000000280 -0.000000194 -0.000001452 7 7 -0.000000286 0.000000365 0.000003764 8 7 0.000000024 -0.000000860 0.000005302 9 7 -0.000000327 0.000002244 -0.000000600 10 6 0.000000017 0.000000101 0.000000168 11 6 0.000000052 -0.000000320 -0.000001608 12 6 0.000000152 -0.000001204 0.000001401 13 6 -0.000000041 0.000000464 0.000000159 14 6 -0.000000113 0.000001039 -0.000002737 15 6 0.000000242 -0.000001132 -0.000001548 16 6 0.000000053 -0.000000747 -0.000000038 17 6 -0.000000397 0.000001987 0.000000495 18 6 0.000000173 -0.000001208 -0.000001635 19 6 0.000000095 -0.000000384 -0.000000115 20 6 -0.000000467 0.000002340 0.000000602 21 6 0.000000215 -0.000001871 0.000004040 22 6 0.000000586 -0.000002793 -0.000002060 23 6 -0.000000201 0.000001175 0.000000165 24 6 0.000000103 -0.000000512 -0.000001397 25 6 -0.000000064 0.000000235 0.000005127 26 6 0.000000232 -0.000001401 -0.000001679 27 6 -0.000000183 0.000001088 -0.000000879 28 6 0.000000171 -0.000000707 -0.000001423 29 6 -0.000000336 0.000001808 -0.000000716 30 6 -0.000000112 0.000000931 -0.000001008 31 6 -0.000000333 0.000001601 -0.000000709 32 1 0.000000254 -0.000001296 -0.000001964 33 1 0.000000210 -0.000001436 0.000001408 34 1 0.000000396 -0.000002431 0.000001016 35 1 -0.000000287 0.000002015 -0.000002390 36 1 -0.000000219 0.000001552 -0.000002727 37 1 -0.000000025 0.000000692 -0.000003964 38 1 -0.000000283 0.000001521 0.000001808 39 1 -0.000000528 0.000002896 0.000000786 40 1 0.000000234 -0.000001327 -0.000000384 41 1 -0.000000635 0.000003549 0.000000849 42 1 0.000000392 -0.000002890 0.000003646 43 1 0.000000692 -0.000003762 -0.000002178 44 1 -0.000000372 0.000001242 0.000006060 45 1 0.000000520 -0.000002628 -0.000002065 46 1 -0.000000278 0.000001790 -0.000000702 47 1 0.000000292 -0.000001386 -0.000001664 48 1 -0.000000530 0.000003058 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000036 Search for a local minimum. Step number 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 DE= 5.32D-11 DEPred=-4.90D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.13687309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259594D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 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2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000522 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-2.258491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716893 2.570079 2 9 0 -3.569141 -1.124039 1.740380 3 9 0 -7.011479 -1.113604 -1.428632 4 8 0 -0.871651 0.275426 -1.264325 5 7 0 -2.122057 2.042588 0.714913 6 7 0 1.547884 -1.021103 0.236554 7 7 0 -1.813692 2.737677 -0.402178 8 7 0 -3.474223 3.765190 0.724577 9 7 0 8.648120 0.957631 -1.666367 10 6 0 -1.559276 -0.214793 -0.140722 11 6 0 -0.888227 -1.566563 0.262684 12 6 0 -1.431723 0.804093 1.016671 13 6 0 -3.037259 -0.461104 -0.474548 14 6 0 -0.806528 -2.523772 -0.929608 15 6 0 0.476513 -1.386723 0.873052 16 6 0 -3.968857 -0.899536 0.467978 17 6 0 -3.518357 -0.256811 -1.770155 18 6 0 2.650204 -0.972072 1.061020 19 6 0 -5.304777 -1.125907 0.179662 20 6 0 -4.850682 -0.470467 -2.111010 21 6 0 -3.113211 2.666958 1.370233 22 6 0 2.403007 -1.318250 2.367224 23 6 0 -5.723126 -0.901918 -1.123818 24 6 0 3.945435 -0.566072 0.496043 25 6 0 -2.654843 3.758618 -0.352633 26 6 0 5.122848 -0.581264 1.259901 27 6 0 4.015299 -0.150096 -0.842147 28 6 0 6.332348 -0.190462 0.709800 29 6 0 5.219911 0.242437 -1.403870 30 6 0 6.388320 0.225286 -0.629180 31 6 0 7.633866 0.628855 -1.201102 32 1 0 -1.530544 -2.010857 1.029101 33 1 0 -0.372751 1.027410 1.169499 34 1 0 -1.852046 0.410583 1.942019 35 1 0 -0.151254 -2.114477 -1.699832 36 1 0 -1.797568 -2.688158 -1.360240 37 1 0 -0.407138 -3.489003 -0.607506 38 1 0 -1.065080 1.231395 -1.326236 39 1 0 -2.813445 0.072252 -2.525211 40 1 0 -5.990430 -1.464566 0.947130 41 1 0 -5.210742 -0.308486 -3.120709 42 1 0 -3.527630 2.296597 2.297581 43 1 0 3.086168 -1.357600 3.203586 44 1 0 -2.668014 4.520415 -1.120123 45 1 0 5.101851 -0.905957 2.294892 46 1 0 3.106812 -0.138575 -1.433616 47 1 0 7.236282 -0.207043 1.309229 48 1 0 5.262404 0.563575 -2.439260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081778 3.629484 6.201836 2.933217 0.000000 6 N 2.562413 5.334419 8.720326 3.128542 4.804529 7 N 5.937204 4.752368 6.550035 2.773701 1.351343 8 N 7.162666 4.994539 6.399306 4.786185 2.189932 9 N 9.353058 12.853043 15.797771 9.552648 11.083517 10 C 3.864950 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093010 6.368669 2.392687 3.840940 12 C 3.678136 2.968165 6.386763 2.407511 1.449651 13 C 5.019028 2.372400 4.138896 2.419934 2.919055 14 C 3.914316 4.089024 6.382713 2.819891 5.028589 15 C 1.750356 4.145910 7.838518 3.024676 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482491 17 C 6.260108 3.616423 3.612843 2.746669 3.662301 18 C 2.538211 6.258185 9.978303 4.400789 5.655302 19 C 6.536403 2.334154 2.345122 4.868412 4.522782 20 C 7.405041 4.111290 2.355485 4.135930 4.663333 21 C 5.965127 3.836214 6.109238 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143086 5.873804 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637313 11.138139 5.197243 6.608137 25 C 7.079330 5.390453 6.623942 4.017908 2.090042 26 C 4.703975 8.722164 12.439996 6.560462 7.724654 27 C 4.975926 8.071043 11.084320 4.923574 6.700705 28 C 6.078850 9.998656 13.545582 7.484105 8.744341 29 C 6.293703 9.434033 12.306354 6.093249 7.850750 30 C 6.767359 10.324074 13.490232 7.287874 8.805436 31 C 8.192127 11.714620 14.750392 8.513092 10.042301 32 H 2.768075 2.334146 6.073398 3.304698 4.108408 33 H 3.279261 3.895067 7.443584 2.595743 2.072995 34 H 3.419303 2.311739 6.348558 3.355605 2.059645 35 H 4.382077 4.949543 6.938155 2.533826 5.195791 36 H 4.783433 3.898561 5.446904 3.106340 5.176051 37 H 3.817926 4.593897 7.066406 3.849430 5.940391 38 H 5.212337 4.606791 6.392900 0.977305 2.437524 39 H 6.470060 4.494158 4.498025 2.324151 3.854691 40 H 6.937724 2.570573 2.609591 5.841233 5.226697 41 H 8.360621 5.195206 2.598845 4.755505 5.457061 42 H 5.872061 3.465970 6.136069 4.881243 2.131899 43 H 2.446991 6.818259 11.112131 6.188161 6.699283 44 H 8.012797 6.391741 7.120606 4.611686 3.131301 45 H 4.435236 8.691440 12.674404 7.053114 7.960848 46 H 4.906616 7.457461 10.165162 4.003526 6.059267 47 H 6.777927 10.852830 14.536727 8.520243 9.643265 48 H 7.117243 9.915322 12.429100 6.252211 8.164960 6 7 8 9 10 6 N 0.000000 7 N 5.082971 0.000000 8 N 6.954734 2.254490 0.000000 9 N 7.612480 10.687200 12.670841 0.000000 10 C 3.232169 2.974922 4.500670 10.387160 0.000000 11 C 2.496566 4.452528 5.943763 10.051602 1.562155 12 C 3.580221 2.428534 3.609047 10.431946 1.547241 13 C 4.673628 3.425573 4.414793 11.831370 1.535104 14 C 3.026748 5.382881 7.028796 10.102145 2.553499 15 C 1.298708 4.886913 6.494041 8.872418 2.558436 16 C 5.522930 4.316390 4.697891 12.930297 2.577881 17 C 5.502528 3.707317 4.733088 12.227379 2.548493 18 C 1.377410 5.985779 7.750062 6.865667 4.442677 19 C 6.853698 5.239608 5.250780 14.227870 3.868017 20 C 6.837829 4.736623 5.279771 13.581414 3.844575 21 C 6.050854 2.198907 1.324127 12.266688 3.605855 22 C 2.315013 6.473073 7.942385 7.775020 4.817374 23 C 7.398135 5.389906 5.500548 14.501206 4.333159 24 C 2.454107 6.699933 8.594381 5.395639 5.552541 25 C 6.391853 1.323749 1.353444 11.718719 4.127126 26 C 3.744472 7.867240 9.648206 4.833092 6.837165 27 C 2.830263 6.519964 8.595175 4.834193 5.618903 28 C 4.879039 8.727454 10.574320 3.510996 7.937361 29 C 4.215603 7.530018 9.619150 3.511840 6.911004 30 C 5.072752 8.581179 10.565668 2.592061 7.974744 31 C 6.467488 9.712969 11.701901 1.163303 9.292470 32 H 3.329333 4.967625 6.101912 10.939957 2.143632 33 H 2.958991 2.733403 4.160833 9.456379 2.160460 34 H 4.064217 3.303346 3.920078 11.116348 2.194224 35 H 2.798593 5.290652 7.175679 9.320297 2.832340 36 H 4.064587 5.509793 6.985938 11.067876 2.767949 37 H 3.259613 6.386869 7.987789 10.143541 3.502252 38 H 3.787300 1.919163 4.053384 9.723008 1.934201 39 H 5.276738 3.551234 4.963421 11.527748 2.709451 40 H 7.584705 6.076563 5.807854 15.066006 4.730802 41 H 7.580110 5.311259 5.864858 13.992362 4.714054 42 H 6.404359 3.228132 2.152663 12.874572 4.015821 43 H 3.358992 7.333584 8.684883 7.746744 5.836999 44 H 7.093856 2.103204 2.150176 11.876308 4.960919 45 H 4.108613 8.268917 9.891135 5.633876 7.126046 46 H 2.449200 5.792067 7.950296 5.653488 4.842495 47 H 5.845614 9.669660 11.438329 3.493412 8.914273 48 H 4.844466 7.677732 9.827964 3.495098 7.240473 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531171 3.905580 3.072108 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909167 2.534299 3.632321 6.128110 5.437429 22 C 3.914456 4.586228 6.197327 4.756417 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941632 5.573351 7.050609 5.333500 3.584554 25 C 5.644210 3.478539 4.238769 6.574009 6.146725 26 C 6.172381 6.703789 8.343267 6.612472 4.731475 27 C 5.222222 5.834015 7.068977 5.375128 4.122398 28 C 7.364120 7.833524 9.448040 7.687362 5.979004 29 C 6.584772 7.100613 8.339033 6.647917 5.508027 30 C 7.546806 8.012298 9.451804 7.708010 6.309100 31 C 8.921244 9.334567 10.751224 9.014046 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767350 1.089858 2.829198 4.236720 3.129726 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172270 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734853 3.784897 3.750723 39 H 3.763581 3.871650 2.130677 3.648699 4.949811 40 H 5.148917 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102085 2.874217 3.940821 6.407426 5.623993 43 H 4.948574 5.465058 7.199218 5.796235 3.498934 44 H 6.490847 4.461541 5.036728 7.288483 6.982483 45 H 6.359819 6.873552 8.608880 6.922692 4.862769 46 H 4.569127 5.243169 6.226833 4.610577 3.714440 47 H 8.303686 8.731684 10.430343 8.664088 6.875782 48 H 7.047571 7.537417 8.590372 6.974432 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777046 4.309826 6.823130 4.539411 4.998129 22 C 6.662064 7.301171 1.373723 8.014509 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806375 1.470258 9.272537 9.174832 25 C 4.909016 4.344963 7.247163 5.582480 5.079248 26 C 9.131678 9.162802 2.511226 10.497567 10.528373 27 C 8.125567 7.591347 2.482171 9.426564 8.962046 28 C 10.328411 10.158295 3.780536 11.686692 11.536704 29 C 9.446765 8.760179 3.762194 10.730750 10.120529 30 C 10.475691 9.983811 4.273635 11.798664 11.357599 31 C 11.821378 11.201799 5.702372 13.129897 12.565842 32 H 2.737748 3.855374 4.307987 3.968566 4.822491 33 H 4.139714 4.492842 3.626010 5.471877 5.749543 34 H 2.893112 4.123377 4.791466 4.169899 5.118116 35 H 4.555170 3.846200 4.095797 5.573919 4.995645 36 H 3.355002 3.006758 5.346974 4.136718 3.847508 37 H 4.532973 4.634491 4.297239 5.494609 5.578277 38 H 4.023928 2.903513 4.935341 5.079334 4.224096 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709097 4.802755 7.097811 4.399701 5.370548 43 H 7.580683 8.340838 2.220199 8.922206 9.592994 44 H 5.795699 4.895662 7.950361 6.365761 5.536677 45 H 9.252859 9.552695 2.745430 10.621698 10.892866 46 H 7.366153 6.634764 2.669534 8.621619 7.993167 47 H 11.257992 11.186927 4.656070 12.625308 12.564320 48 H 9.788203 8.844349 4.629661 11.017188 10.171111 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076300 8.854080 0.000000 24 C 7.812885 2.538933 9.809068 0.000000 25 C 2.090476 7.665119 5.632912 7.936426 0.000000 26 C 8.854140 3.027681 11.109460 1.403571 9.051371 27 C 7.977849 3.776789 9.771463 1.403093 7.746513 28 C 9.890379 4.411199 12.214859 2.425721 9.873884 29 C 9.111249 4.959017 11.006272 2.426446 8.687944 30 C 10.011918 5.219547 12.173840 2.803580 9.712863 31 C 11.236783 6.624656 13.444645 4.232337 10.787625 32 H 4.950066 4.212255 4.841751 5.688401 6.038218 33 H 3.199771 3.826420 6.132546 4.651823 3.870960 34 H 2.647396 4.612498 5.109528 6.054378 4.137541 35 H 6.407855 4.868179 5.731305 4.899213 6.525041 36 H 6.153346 5.780611 4.319323 6.397743 6.581118 37 H 7.009290 4.632289 5.934587 5.357821 7.592441 38 H 3.677857 5.671857 5.127318 5.626442 3.140399 39 H 4.690080 7.285656 3.373301 7.430875 4.281886 40 H 5.052415 8.513980 2.162603 9.986601 6.332234 41 H 5.781130 9.439608 2.145292 9.847986 5.544025 42 H 1.081150 6.945821 5.172685 8.202873 3.150063 43 H 7.615153 1.080629 9.825362 2.948838 8.472402 44 H 3.136140 8.483327 6.223778 8.498355 1.081456 45 H 9.005996 2.731113 11.351992 2.165336 9.430480 46 H 7.377077 4.041455 8.868285 2.147004 7.039410 47 H 10.741304 5.070965 13.204122 3.408789 10.785296 48 H 9.438612 5.900823 11.160642 3.409767 8.788920 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141692 8.077181 7.520992 8.393964 33 H 5.726920 4.968724 6.830291 6.206148 7.042068 34 H 7.078008 6.518564 8.298429 7.825332 8.634178 35 H 6.239144 4.685571 7.179502 5.872993 7.027575 36 H 7.693913 6.363930 8.753232 7.604952 8.719597 37 H 6.520959 5.546288 7.618158 6.798641 7.744331 38 H 6.947251 5.287070 7.803144 6.362796 7.553232 39 H 8.816967 7.036610 9.704630 8.113025 9.396320 40 H 11.152713 10.249096 12.390743 11.580708 12.592609 41 H 11.227076 9.504565 12.162633 10.585347 11.875642 42 H 9.175492 8.528774 10.292020 9.718014 10.544303 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611929 8.158285 10.322184 8.977804 10.035255 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359695 3.254422 0.000000 34 H 9.995468 2.607710 1.779207 0.000000 35 H 8.269383 3.059453 4.260701 4.746757 0.000000 36 H 9.998992 2.497797 4.715413 4.528805 1.776171 37 H 9.053555 2.474963 4.853547 4.877972 1.774253 38 H 8.720687 4.034410 2.598004 3.460425 3.488483 39 H 10.545586 4.314894 4.529923 4.582020 3.542640 40 H 13.950583 4.493967 6.149611 4.651044 6.443972 41 H 13.021039 5.801969 6.602777 6.117934 5.556880 42 H 11.815293 4.914423 3.582830 2.547755 6.843742 43 H 6.635423 5.144819 4.667965 5.394811 5.924295 44 H 11.012698 6.969254 4.765678 5.189724 7.119827 45 H 4.581346 6.841907 5.914024 7.086218 6.709206 46 H 4.597525 5.574539 4.499231 6.023849 3.819693 47 H 2.675549 8.954856 7.709784 9.131243 8.201734 48 H 2.676028 8.049930 6.707701 8.356699 6.084933 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163705 4.706426 2.416182 0.000000 40 H 4.939760 6.139087 6.057679 4.950980 0.000000 41 H 4.517947 6.285419 4.772618 2.499322 4.300204 42 H 6.420323 7.186806 4.508976 5.358834 4.694193 43 H 6.815407 5.592003 6.667462 8.346798 9.353485 44 H 7.264905 8.338172 3.664632 4.667073 7.150663 45 H 8.008633 6.741291 7.464039 9.318916 11.187815 46 H 5.527992 4.925005 4.392383 6.023742 9.496632 47 H 9.741275 8.536217 8.827649 10.760016 13.291290 48 H 7.847373 7.205721 6.459246 8.091238 11.925069 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485040 7.610278 0.000000 44 H 5.812581 4.167134 9.292800 0.000000 45 H 11.663416 9.204581 2.256697 10.073660 0.000000 46 H 8.488631 7.991728 4.794798 7.426511 4.297770 47 H 13.212231 11.095353 4.704871 11.240360 2.452714 48 H 10.531460 10.134384 6.345756 8.960371 4.959586 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739703 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800266454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000000 0.000003 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 5 cycles NFock= 5 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 0.000000615 -0.000003086 -0.000002004 2 9 0.000000380 -0.000002214 -0.000000476 3 9 -0.000000250 0.000001485 0.000000252 4 8 -0.000000202 0.000001375 0.000000617 5 7 0.000000185 -0.000001006 0.000002891 6 7 0.000000008 -0.000000247 -0.000001398 7 7 -0.000000224 0.000000497 0.000003970 8 7 -0.000000064 -0.000000949 0.000005279 9 7 -0.000000381 0.000002204 -0.000000567 10 6 -0.000000044 0.000000155 0.000000180 11 6 0.000000124 -0.000000422 -0.000001583 12 6 0.000000174 -0.000001321 0.000001399 13 6 -0.000000073 0.000000438 0.000000241 14 6 -0.000000113 0.000001076 -0.000002758 15 6 0.000000227 -0.000000998 -0.000001792 16 6 0.000000161 -0.000000673 -0.000000157 17 6 -0.000000405 0.000001983 0.000000500 18 6 0.000000336 -0.000001273 -0.000001615 19 6 0.000000039 -0.000000402 -0.000000138 20 6 -0.000000377 0.000002368 0.000000569 21 6 0.000000273 -0.000001734 0.000003936 22 6 0.000000494 -0.000002735 -0.000002005 23 6 -0.000000246 0.000001133 0.000000265 24 6 0.000000080 -0.000000503 -0.000001393 25 6 -0.000000145 0.000000305 0.000005124 26 6 0.000000250 -0.000001382 -0.000001667 27 6 -0.000000170 0.000001085 -0.000000905 28 6 0.000000152 -0.000000704 -0.000001361 29 6 -0.000000390 0.000001790 -0.000000750 30 6 -0.000000161 0.000000903 -0.000000948 31 6 -0.000000155 0.000001671 -0.000000821 32 1 0.000000276 -0.000001294 -0.000001968 33 1 0.000000239 -0.000001467 0.000001416 34 1 0.000000416 -0.000002369 0.000000960 35 1 -0.000000295 0.000001990 -0.000002391 36 1 -0.000000198 0.000001545 -0.000002716 37 1 -0.000000023 0.000000682 -0.000003978 38 1 -0.000000386 0.000001510 0.000001804 39 1 -0.000000524 0.000002925 0.000000791 40 1 0.000000253 -0.000001331 -0.000000369 41 1 -0.000000654 0.000003550 0.000000835 42 1 0.000000433 -0.000002860 0.000003605 43 1 0.000000713 -0.000003767 -0.000002170 44 1 -0.000000380 0.000001246 0.000006085 45 1 0.000000536 -0.000002608 -0.000002061 46 1 -0.000000289 0.000001766 -0.000000713 47 1 0.000000300 -0.000001379 -0.000001670 48 1 -0.000000516 0.000003040 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001649 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 0.000000035 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= 1.82D-11 DEPred=-2.26D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.41214331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove 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)= 0.00002910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.443568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716885 2.570076 2 9 0 -3.569142 -1.124049 1.740373 3 9 0 -7.011476 -1.113602 -1.428643 4 8 0 -0.871651 0.275439 -1.264319 5 7 0 -2.122065 2.042586 0.714929 6 7 0 1.547886 -1.021101 0.236550 7 7 0 -1.813698 2.737685 -0.402156 8 7 0 -3.474240 3.765181 0.724601 9 7 0 8.648129 0.957602 -1.666377 10 6 0 -1.559276 -0.214788 -0.140720 11 6 0 -0.888225 -1.566560 0.262678 12 6 0 -1.431727 0.804091 1.016679 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806524 -2.523761 -0.929619 15 6 0 0.476514 -1.386719 0.873048 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518355 -0.256800 -1.770156 18 6 0 2.650206 -0.972067 1.061017 19 6 0 -5.304776 -1.125912 0.179654 20 6 0 -4.850679 -0.470456 -2.111014 21 6 0 -3.113224 2.666947 1.370249 22 6 0 2.403006 -1.318243 2.367222 23 6 0 -5.723124 -0.901916 -1.123826 24 6 0 3.945438 -0.566071 0.496040 25 6 0 -2.654854 3.758622 -0.352606 26 6 0 5.122842 -0.581216 1.259914 27 6 0 4.015312 -0.150149 -0.842166 28 6 0 6.332343 -0.190421 0.709811 29 6 0 5.219925 0.242377 -1.403891 30 6 0 6.388326 0.225272 -0.629187 31 6 0 7.633874 0.628833 -1.201111 32 1 0 -1.530541 -2.010858 1.029093 33 1 0 -0.372755 1.027410 1.169509 34 1 0 -1.852049 0.410575 1.942025 35 1 0 -0.151251 -2.114461 -1.699840 36 1 0 -1.797563 -2.688147 -1.360251 37 1 0 -0.407131 -3.488994 -0.607522 38 1 0 -1.065083 1.231408 -1.326226 39 1 0 -2.813443 0.072269 -2.525209 40 1 0 -5.990430 -1.464577 0.947119 41 1 0 -5.210738 -0.308470 -3.120713 42 1 0 -3.527644 2.296577 2.297594 43 1 0 3.086167 -1.357595 3.203584 44 1 0 -2.668027 4.520424 -1.120091 45 1 0 5.101837 -0.905862 2.294919 46 1 0 3.106832 -0.138664 -1.433645 47 1 0 7.236270 -0.206964 1.309252 48 1 0 5.262427 0.563471 -2.439294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081768 3.629484 6.201836 2.933217 0.000000 6 N 2.562413 5.334422 8.720327 3.128544 4.804536 7 N 5.937194 4.752368 6.550037 2.773704 1.351343 8 N 7.162656 4.994534 6.399299 4.786185 2.189932 9 N 9.353059 12.853051 15.797773 9.552655 11.083541 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258187 9.978303 4.400788 5.655305 19 C 6.536402 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836210 6.109232 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143082 5.873798 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637318 11.138140 5.197245 6.608146 25 C 7.079320 5.390451 6.623939 4.017910 2.090042 26 C 4.703976 8.722161 12.439994 6.560454 7.724637 27 C 4.975927 8.071056 11.084325 4.923591 6.700748 28 C 6.078851 9.998656 13.545581 7.484099 8.744332 29 C 6.293704 9.434046 12.306359 6.093265 7.850794 30 C 6.767360 10.324081 13.490234 7.287879 8.805454 31 C 8.192129 11.714627 14.750394 8.513098 10.042322 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279250 3.895067 7.443584 2.595742 2.072995 34 H 3.419294 2.311740 6.348559 3.355605 2.059644 35 H 4.382081 4.949542 6.938153 2.533826 5.195792 36 H 4.783436 3.898559 5.446903 3.106341 5.176052 37 H 3.817934 4.593897 7.066406 3.849430 5.940391 38 H 5.212330 4.606790 6.392898 0.977305 2.437525 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872051 3.465963 6.136061 4.881242 2.131899 43 H 2.446990 6.818260 11.112131 6.188157 6.699277 44 H 8.012786 6.391740 7.120604 4.611688 3.131301 45 H 4.435237 8.691433 12.674400 7.053099 7.960808 46 H 4.906616 7.457480 10.165170 4.003559 6.059338 47 H 6.777928 10.852826 14.536724 8.520233 9.643242 48 H 7.117244 9.915340 12.429107 6.252236 8.165024 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954742 2.254490 0.000000 9 N 7.612480 10.687225 12.670876 0.000000 10 C 3.232172 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580227 2.428534 3.609047 10.431963 1.547241 13 C 4.673630 3.425575 4.414789 11.831376 1.535104 14 C 3.026745 5.382883 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316391 4.697885 12.930304 2.577881 17 C 5.502529 3.707319 4.733084 12.227382 2.548493 18 C 1.377410 5.985781 7.750066 6.865667 4.442678 19 C 6.853700 5.239609 5.250773 14.227875 3.868017 20 C 6.837829 4.736625 5.279765 13.581417 3.844575 21 C 6.050861 2.198907 1.324127 12.266718 3.605853 22 C 2.315013 6.473067 7.942381 7.775021 4.817371 23 C 7.398136 5.389908 5.500541 14.501209 4.333159 24 C 2.454107 6.699941 8.594394 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718751 4.127126 26 C 3.744474 7.867221 9.648188 4.833093 6.837160 27 C 2.830261 6.520012 8.595228 4.834193 5.618918 28 C 4.879040 8.727443 10.574312 3.510996 7.937358 29 C 4.215602 7.530066 9.619206 3.511841 6.911019 30 C 5.072751 8.581198 10.565694 2.592061 7.974750 31 C 6.467488 9.712991 11.701933 1.163303 9.292477 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958998 2.733402 4.160834 9.456399 2.160460 34 H 4.064222 3.303346 3.920077 11.116364 2.194224 35 H 2.798591 5.290655 7.175678 9.320288 2.832340 36 H 4.064585 5.509797 6.985935 11.067867 2.767949 37 H 3.259608 6.386872 7.987788 10.143526 3.502252 38 H 3.787305 1.919166 4.053385 9.723022 1.934201 39 H 5.276738 3.551237 4.963418 11.527750 2.709451 40 H 7.584707 6.076564 5.807848 15.066012 4.730802 41 H 7.580109 5.311261 5.864853 13.992363 4.714054 42 H 6.404365 3.228132 2.152663 12.874602 4.015818 43 H 3.358992 7.333577 8.684879 7.746746 5.836996 44 H 7.093863 2.103204 2.150176 11.876342 4.960919 45 H 4.108616 8.268873 9.891088 5.633875 7.126033 46 H 2.449196 5.792147 7.950379 5.653489 4.842522 47 H 5.845615 9.669633 11.438303 3.493412 8.914265 48 H 4.844464 7.677805 9.828048 3.495099 7.240495 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451840 5.913232 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586223 6.197325 4.756418 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941632 5.573358 7.050611 5.333497 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172383 6.703776 8.343263 6.612482 4.731476 27 C 5.222219 5.834048 7.068988 5.375108 4.122397 28 C 7.364121 7.833518 9.448038 7.687368 5.979005 29 C 6.584770 7.100645 8.339044 6.647897 5.508026 30 C 7.546806 8.012312 9.451808 7.708003 6.309100 31 C 8.921244 9.334582 10.751229 9.014037 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767350 1.089858 2.829199 4.236720 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940816 6.407422 5.623992 43 H 4.948574 5.465053 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359824 6.873521 8.608870 6.922714 4.862772 46 H 4.569122 5.243224 6.226852 4.610541 3.714438 47 H 8.303688 8.731667 10.430337 8.664100 6.875783 48 H 7.047567 7.537463 8.590388 6.974402 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309823 6.823135 4.539405 4.998124 22 C 6.662064 7.301169 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806376 1.470258 9.272539 9.174833 25 C 4.909014 4.344962 7.247166 5.582478 5.079247 26 C 9.131675 9.162797 2.511226 10.497565 10.528369 27 C 8.125577 7.591356 2.482171 9.426573 8.962052 28 C 10.328410 10.158292 3.780536 11.686691 11.536701 29 C 9.446775 8.760187 3.762194 10.730758 10.120535 30 C 10.475696 9.983814 4.273635 11.798668 11.357601 31 C 11.821384 11.201802 5.702373 13.129901 12.565844 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626013 5.471877 5.749543 34 H 2.893114 4.123378 4.791469 4.169900 5.118117 35 H 4.555169 3.846198 4.095797 5.573917 4.995643 36 H 3.355001 3.006758 5.346973 4.136717 3.847508 37 H 4.532973 4.634491 4.297238 5.494609 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709090 4.802750 7.097816 4.399693 5.370542 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795697 4.895662 7.950364 6.365759 5.536676 45 H 9.252851 9.552686 2.745431 10.621693 10.892860 46 H 7.366170 6.634779 2.669534 8.621632 7.993178 47 H 11.257988 11.186921 4.656070 12.625304 12.564314 48 H 9.788218 8.844361 4.629661 11.017200 10.171121 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076295 8.854080 0.000000 24 C 7.812897 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632909 7.936437 0.000000 26 C 8.854124 3.027681 11.109457 1.403571 9.051352 27 C 7.977897 3.776790 9.771470 1.403093 7.746566 28 C 9.890372 4.411200 12.214857 2.425722 9.873874 29 C 9.111299 4.959018 11.006279 2.426447 8.688000 30 C 10.011941 5.219548 12.173842 2.803580 9.712887 31 C 11.236810 6.624657 13.444648 4.232337 10.787653 32 H 4.950064 4.212256 4.841752 5.688401 6.038218 33 H 3.199773 3.826415 6.132547 4.651831 3.870960 34 H 2.647395 4.612494 5.109529 6.054384 4.137541 35 H 6.407854 4.868181 5.731303 4.899210 6.525042 36 H 6.153343 5.780612 4.319322 6.397741 6.581119 37 H 7.009288 4.632293 5.934587 5.357815 7.592442 38 H 3.677856 5.671853 5.127317 5.626447 3.140401 39 H 4.690077 7.285653 3.373301 7.430875 4.281886 40 H 5.052409 8.513981 2.162603 9.986604 6.332231 41 H 5.781126 9.439606 2.145292 9.847986 5.544023 42 H 1.081150 6.945817 5.172678 8.202884 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472396 44 H 3.136140 8.483322 6.223777 8.498366 1.081456 45 H 9.005953 2.731112 11.351987 2.165336 9.430432 46 H 7.377152 4.041457 8.868295 2.147004 7.039496 47 H 10.741280 5.070965 13.204117 3.408790 10.785267 48 H 9.438684 5.900825 11.160652 3.409767 8.789004 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520989 8.393964 33 H 5.726905 4.968764 6.830284 6.206186 7.042084 34 H 7.077997 6.518593 8.298423 7.825361 8.634191 35 H 6.239154 4.685549 7.179508 5.872972 7.027568 36 H 7.693922 6.363912 8.753238 7.604934 8.719590 37 H 6.520974 5.546255 7.618166 6.798610 7.744319 38 H 6.947240 5.287101 7.803138 6.362826 7.553243 39 H 8.816962 7.036619 9.704626 8.113033 9.396322 40 H 11.152712 10.249104 12.390743 11.580717 12.592614 41 H 11.227073 9.504570 12.162630 10.585351 11.875642 42 H 9.175477 8.528819 10.292014 9.718061 10.544326 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611908 8.158340 10.322173 8.977863 10.035280 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359714 3.254421 0.000000 34 H 9.995483 2.607710 1.779207 0.000000 35 H 8.269375 3.059453 4.260702 4.746757 0.000000 36 H 9.998985 2.497796 4.715414 4.528805 1.776171 37 H 9.053541 2.474964 4.853547 4.877972 1.774253 38 H 8.720700 4.034410 2.598004 3.460426 3.488483 39 H 10.545588 4.314895 4.529922 4.582020 3.542639 40 H 13.950588 4.493968 6.149611 4.651045 6.443970 41 H 13.021039 5.801971 6.602777 6.117935 5.556878 42 H 11.815320 4.914419 3.582832 2.547754 6.843739 43 H 6.635426 5.144819 4.667960 5.394806 5.924297 44 H 11.012729 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841913 5.913987 7.086189 6.709228 46 H 4.597525 5.574533 4.499296 6.023896 3.819651 47 H 2.675549 8.954859 7.709765 9.131227 8.201746 48 H 2.676028 8.049925 6.707755 8.356740 6.084901 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939758 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508975 5.358830 4.694185 43 H 6.815408 5.592006 6.667458 8.346795 9.353485 44 H 7.264907 8.338174 3.664634 4.667074 7.150661 45 H 8.008654 6.741325 7.464015 9.318907 11.187810 46 H 5.527960 4.924949 4.392438 6.023758 9.496644 47 H 9.741286 8.536236 8.827634 10.760009 13.291287 48 H 7.847345 7.205675 6.459292 8.091251 11.925081 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812580 4.167134 9.292794 0.000000 45 H 11.663410 9.204540 2.256692 10.073611 0.000000 46 H 8.488640 7.991797 4.794801 7.426601 4.297770 47 H 13.212225 11.095332 4.704870 11.240329 2.452713 48 H 10.531467 10.134452 6.345761 8.960461 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797862112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2016 1623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1626 719. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000605 -0.000003067 -0.000002136 2 9 0.000000394 -0.000002203 -0.000000504 3 9 -0.000000319 0.000001471 0.000000237 4 8 -0.000000253 0.000001464 0.000000621 5 7 -0.000000000 -0.000000932 0.000003125 6 7 -0.000000071 -0.000000289 -0.000001451 7 7 -0.000000103 0.000000358 0.000003720 8 7 0.000000088 -0.000001082 0.000005387 9 7 -0.000000354 0.000002225 -0.000000582 10 6 -0.000000082 0.000000065 0.000000202 11 6 0.000000118 -0.000000361 -0.000001548 12 6 0.000000210 -0.000001314 0.000001353 13 6 -0.000000152 0.000000440 0.000000203 14 6 -0.000000127 0.000001077 -0.000002736 15 6 0.000000240 -0.000001040 -0.000001699 16 6 0.000000199 -0.000000664 -0.000000206 17 6 -0.000000303 0.000001978 0.000000629 18 6 0.000000269 -0.000001227 -0.000001594 19 6 0.000000084 -0.000000395 -0.000000098 20 6 -0.000000406 0.000002370 0.000000527 21 6 0.000000240 -0.000001739 0.000003899 22 6 0.000000505 -0.000002808 -0.000001885 23 6 -0.000000204 0.000001143 0.000000292 24 6 0.000000134 -0.000000500 -0.000001414 25 6 -0.000000255 0.000000417 0.000005147 26 6 0.000000429 -0.000001374 -0.000001643 27 6 -0.000000127 0.000001151 -0.000001035 28 6 0.000000177 -0.000000631 -0.000001689 29 6 -0.000000091 0.000001822 -0.000000583 30 6 -0.000000046 0.000000939 -0.000001001 31 6 -0.000000594 0.000001524 -0.000000611 32 1 0.000000295 -0.000001295 -0.000001987 33 1 0.000000215 -0.000001423 0.000001414 34 1 0.000000409 -0.000002378 0.000000966 35 1 -0.000000301 0.000001991 -0.000002385 36 1 -0.000000196 0.000001547 -0.000002723 37 1 -0.000000026 0.000000686 -0.000003980 38 1 -0.000000311 0.000001531 0.000001792 39 1 -0.000000543 0.000002904 0.000000782 40 1 0.000000243 -0.000001328 -0.000000377 41 1 -0.000000660 0.000003550 0.000000820 42 1 0.000000446 -0.000002848 0.000003548 43 1 0.000000744 -0.000003762 -0.000002152 44 1 -0.000000360 0.000001233 0.000006063 45 1 0.000000499 -0.000002654 -0.000002034 46 1 -0.000000333 0.000001791 -0.000000709 47 1 0.000000237 -0.000001412 -0.000001674 48 1 -0.000000565 0.000003048 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000044 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= -6.18D-11 DEPred=-7.44D-12 R= 8.31D+00 Trust test= 8.31D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.95799351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26141 0.73859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 -0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 0.00000 2.13453 A43 2.05598 0.00000 -0.00000 0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 -0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 0.00000 -0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 -0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 -0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 -0.00000 0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 0.00000 0.00000 2.00229 A67 2.12288 0.00000 -0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 -0.00000 0.00000 2.07174 A72 2.11042 -0.00000 -0.00000 0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 -0.00000 0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 -0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 0.00000 -0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 -0.00000 0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 0.00000 0.00000 -0.00000 -0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 0.00000 0.00000 -0.00000 -0.00000 1.10346 D12 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 D14 -2.07224 0.00000 0.00000 -0.00000 -0.00000 -2.07224 D15 -0.01364 0.00000 0.00000 -0.00000 -0.00000 -0.01364 D16 -0.00409 -0.00000 -0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 -0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 0.00000 -0.00000 0.00000 0.00000 -3.11442 D19 0.03409 0.00000 -0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 0.00000 -3.13474 D24 0.00574 0.00000 -0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 0.00000 -0.00000 -0.00000 -0.92028 D31 1.24953 -0.00000 0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 0.00000 0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 0.00000 0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 0.00000 0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 -0.00000 -0.00000 -0.88932 D39 1.15858 0.00000 -0.00000 0.00000 0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 0.00000 0.00000 -3.07387 D43 1.12469 0.00000 -0.00000 0.00000 -0.00000 1.12469 D44 -0.97528 -0.00000 -0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 -0.00000 -0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 0.00000 -0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 -0.00000 0.00000 0.00000 1.13080 D48 -3.09718 0.00000 -0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 -0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 -0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 -0.00000 -0.00000 0.00000 0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 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3.14087 D98 -0.00233 -0.00000 -0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 -0.00000 0.00000 0.00000 3.13795 D101 -3.13771 -0.00000 0.00000 -0.00000 0.00000 -3.13770 D102 0.00961 0.00000 0.00000 -0.00000 0.00000 0.00961 D103 0.00334 -0.00000 0.00000 -0.00000 0.00000 0.00335 D104 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13841 D106 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 -0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 0.00000 -0.00000 -0.00000 -0.00000 3.13420 D112 -0.00466 -0.00000 -0.00000 0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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=-1.434598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716877 2.570081 2 9 0 -3.569144 -1.124044 1.740376 3 9 0 -7.011475 -1.113608 -1.428644 4 8 0 -0.871650 0.275435 -1.264319 5 7 0 -2.122065 2.042588 0.714923 6 7 0 1.547886 -1.021101 0.236554 7 7 0 -1.813698 2.737683 -0.402163 8 7 0 -3.474241 3.765182 0.724588 9 7 0 8.648127 0.957605 -1.666378 10 6 0 -1.559276 -0.214788 -0.140719 11 6 0 -0.888225 -1.566559 0.262684 12 6 0 -1.431728 0.804094 1.016677 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806524 -2.523765 -0.929610 15 6 0 0.476514 -1.386717 0.873053 16 6 0 -3.968857 -0.899539 0.467973 17 6 0 -3.518353 -0.256806 -1.770156 18 6 0 2.650206 -0.972066 1.061020 19 6 0 -5.304776 -1.125912 0.179654 20 6 0 -4.850677 -0.470464 -2.111015 21 6 0 -3.113225 2.666950 1.370241 22 6 0 2.403007 -1.318236 2.367226 23 6 0 -5.723123 -0.901920 -1.123826 24 6 0 3.945438 -0.566071 0.496041 25 6 0 -2.654855 3.758620 -0.352618 26 6 0 5.122849 -0.581250 1.259904 27 6 0 4.015305 -0.150115 -0.842155 28 6 0 6.332349 -0.190454 0.709800 29 6 0 5.219918 0.242412 -1.403880 30 6 0 6.388325 0.225274 -0.629186 31 6 0 7.633873 0.628836 -1.201111 32 1 0 -1.530541 -2.010855 1.029100 33 1 0 -0.372756 1.027413 1.169507 34 1 0 -1.852051 0.410580 1.942024 35 1 0 -0.151251 -2.114466 -1.699833 36 1 0 -1.797563 -2.688152 -1.360242 37 1 0 -0.407131 -3.488996 -0.607511 38 1 0 -1.065083 1.231404 -1.326229 39 1 0 -2.813441 0.072261 -2.525210 40 1 0 -5.990430 -1.464575 0.947120 41 1 0 -5.210735 -0.308481 -3.120715 42 1 0 -3.527647 2.296583 2.297586 43 1 0 3.086168 -1.357583 3.203588 44 1 0 -2.668027 4.520420 -1.120104 45 1 0 5.101849 -0.905927 2.294899 46 1 0 3.106820 -0.138604 -1.433626 47 1 0 7.236282 -0.207025 1.309232 48 1 0 5.262415 0.563534 -2.439275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081769 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334423 8.720326 3.128543 4.804536 7 N 5.937194 4.752368 6.550037 2.773704 1.351343 8 N 7.162657 4.994534 6.399299 4.786185 2.189932 9 N 9.353058 12.853052 15.797771 9.552653 11.083538 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678127 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024674 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400787 5.655307 19 C 6.536404 2.334154 2.345122 4.868412 4.522782 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965118 3.836209 6.109232 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143081 5.873800 23 C 7.497424 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637319 11.138139 5.197244 6.608147 25 C 7.079320 5.390451 6.623940 4.017910 2.090042 26 C 4.703976 8.722168 12.439996 6.560460 7.724656 27 C 4.975926 8.071051 11.084321 4.923581 6.700728 28 C 6.078850 9.998662 13.545582 7.484104 8.744348 29 C 6.293703 9.434042 12.306355 6.093256 7.850776 30 C 6.767359 10.324082 13.490232 7.287877 8.805453 31 C 8.192128 11.714628 14.750392 8.513096 10.042321 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279250 3.895068 7.443584 2.595742 2.072996 34 H 3.419295 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949542 6.938151 2.533827 5.195792 36 H 4.783436 3.898558 5.446902 3.106343 5.176052 37 H 3.817933 4.593897 7.066405 3.849430 5.940391 38 H 5.212330 4.606790 6.392898 0.977305 2.437525 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755504 5.457062 42 H 5.872053 3.465962 6.136061 4.881241 2.131899 43 H 2.446991 6.818263 11.112133 6.188155 6.699277 44 H 8.012787 6.391739 7.120604 4.611688 3.131301 45 H 4.435236 8.691443 12.674404 7.053109 7.960842 46 H 4.906616 7.457471 10.165163 4.003538 6.059299 47 H 6.777927 10.852835 14.536727 8.520240 9.643268 48 H 7.117243 9.915332 12.429100 6.252222 8.164993 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687222 12.670873 0.000000 10 C 3.232171 2.974924 4.500668 10.387166 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580228 2.428534 3.609047 10.431962 1.547241 13 C 4.673630 3.425575 4.414788 11.831375 1.535104 14 C 3.026744 5.382884 7.028794 10.102137 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316392 4.697885 12.930303 2.577881 17 C 5.502528 3.707320 4.733084 12.227380 2.548493 18 C 1.377410 5.985782 7.750068 6.865667 4.442678 19 C 6.853700 5.239610 5.250773 14.227874 3.868017 20 C 6.837828 4.736626 5.279765 13.581414 3.844575 21 C 6.050862 2.198907 1.324127 12.266716 3.605853 22 C 2.315013 6.473067 7.942383 7.775020 4.817372 23 C 7.398135 5.389909 5.500541 14.501208 4.333159 24 C 2.454107 6.699941 8.594395 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718748 4.127126 26 C 3.744473 7.867240 9.648212 4.833092 6.837166 27 C 2.830263 6.519989 8.595205 4.834193 5.618910 28 C 4.879039 8.727459 10.574332 3.510996 7.937363 29 C 4.215603 7.530045 9.619184 3.511841 6.911012 30 C 5.072752 8.581196 10.565693 2.592061 7.974749 31 C 6.467488 9.712989 11.701931 1.163303 9.292476 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.959000 2.733402 4.160834 9.456397 2.160460 34 H 4.064223 3.303346 3.920077 11.116363 2.194224 35 H 2.798590 5.290656 7.175678 9.320289 2.832340 36 H 4.064584 5.509797 6.985935 11.067869 2.767950 37 H 3.259607 6.386872 7.987788 10.143528 3.502252 38 H 3.787304 1.919167 4.053385 9.723020 1.934201 39 H 5.276737 3.551238 4.963418 11.527748 2.709451 40 H 7.584707 6.076564 5.807847 15.066011 4.730802 41 H 7.580108 5.311262 5.864853 13.992360 4.714054 42 H 6.404367 3.228132 2.152663 12.874601 4.015818 43 H 3.358992 7.333576 8.684880 7.746744 5.836996 44 H 7.093863 2.103204 2.150176 11.876338 4.960919 45 H 4.108614 8.268907 9.891130 5.633876 7.126043 46 H 2.449199 5.792102 7.950334 5.653489 4.842506 47 H 5.845614 9.669660 11.438336 3.493412 8.914273 48 H 4.844466 7.677768 9.828008 3.495098 7.240484 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451842 5.913232 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941632 5.573359 7.050611 5.333497 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172381 6.703791 8.343268 6.612472 4.731475 27 C 5.222221 5.834033 7.068982 5.375118 4.122398 28 C 7.364120 7.833530 9.448041 7.687360 5.979005 29 C 6.584772 7.100632 8.339038 6.647907 5.508027 30 C 7.546806 8.012311 9.451807 7.708003 6.309100 31 C 8.921244 9.334581 10.751228 9.014038 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940816 6.407422 5.623993 43 H 4.948574 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982483 45 H 6.359821 6.873547 8.608878 6.922697 4.862769 46 H 4.569125 5.243194 6.226840 4.610562 3.714439 47 H 8.303686 8.731686 10.430343 8.664088 6.875782 48 H 7.047570 7.537441 8.590378 6.974418 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777041 4.309822 6.823137 4.539405 4.998124 22 C 6.662066 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806374 1.470258 9.272539 9.174831 25 C 4.909014 4.344962 7.247167 5.582478 5.079247 26 C 9.131680 9.162800 2.511226 10.497569 10.528371 27 C 8.125572 7.591349 2.482171 9.426568 8.962047 28 C 10.328414 10.158294 3.780536 11.686694 11.536702 29 C 9.446771 8.760181 3.762194 10.730754 10.120530 30 C 10.475695 9.983812 4.273635 11.798667 11.357599 31 C 11.821384 11.201800 5.702372 13.129900 12.565841 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749543 34 H 2.893114 4.123378 4.791471 4.169900 5.118117 35 H 4.555168 3.846197 4.095796 5.573916 4.995641 36 H 3.355000 3.006758 5.346972 4.136715 3.847507 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709089 4.802749 7.097818 4.399692 5.370541 43 H 7.580684 8.340836 2.220200 8.922208 9.592993 44 H 5.795697 4.895662 7.950365 6.365759 5.536677 45 H 9.252859 9.552692 2.745430 10.621699 10.892864 46 H 7.366160 6.634768 2.669534 8.621624 7.993169 47 H 11.257994 11.186925 4.656070 12.625309 12.564318 48 H 9.788210 8.844352 4.629661 11.017193 10.171113 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076295 8.854081 0.000000 24 C 7.812898 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632910 7.936438 0.000000 26 C 8.854146 3.027681 11.109460 1.403571 9.051374 27 C 7.977876 3.776789 9.771465 1.403093 7.746541 28 C 9.890390 4.411200 12.214859 2.425722 9.873893 29 C 9.111279 4.959017 11.006274 2.426446 8.687976 30 C 10.011941 5.219547 12.173841 2.803580 9.712885 31 C 11.236809 6.624656 13.444646 4.232337 10.787650 32 H 4.950063 4.212256 4.841753 5.688401 6.038218 33 H 3.199773 3.826416 6.132547 4.651833 3.870960 34 H 2.647395 4.612496 5.109530 6.054386 4.137541 35 H 6.407854 4.868181 5.731301 4.899209 6.525042 36 H 6.153342 5.780612 4.319321 6.397740 6.581119 37 H 7.009288 4.632292 5.934586 5.357814 7.592442 38 H 3.677856 5.671853 5.127317 5.626447 3.140401 39 H 4.690077 7.285653 3.373301 7.430873 4.281887 40 H 5.052409 8.513983 2.162603 9.986604 6.332231 41 H 5.781126 9.439606 2.145292 9.847984 5.544024 42 H 1.081150 6.945820 5.172678 8.202887 3.150063 43 H 7.615150 1.080629 9.825363 2.948838 8.472395 44 H 3.136140 8.483322 6.223777 8.498366 1.081456 45 H 9.005992 2.731113 11.351991 2.165336 9.430472 46 H 7.377111 4.041455 8.868287 2.147004 7.039448 47 H 10.741311 5.070965 13.204121 3.408789 10.785299 48 H 9.438650 5.900823 11.160645 3.409767 8.788963 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077181 7.520991 8.393964 33 H 5.726923 4.968746 6.830298 6.206171 7.042084 34 H 7.078011 6.518581 8.298435 7.825350 8.634191 35 H 6.239144 4.685561 7.179500 5.872982 7.027569 36 H 7.693913 6.363921 8.753231 7.604943 8.719591 37 H 6.520958 5.546271 7.618154 6.798624 7.744320 38 H 6.947251 5.287085 7.803146 6.362811 7.553241 39 H 8.816964 7.036611 9.704627 8.113026 9.396319 40 H 11.152716 10.249100 12.390746 11.580713 12.592613 41 H 11.227074 9.504564 12.162630 10.585345 11.875639 42 H 9.175499 8.528800 10.292033 9.718043 10.544326 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611931 8.158313 10.322192 8.977837 10.035277 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359713 3.254421 0.000000 34 H 9.995483 2.607709 1.779207 0.000000 35 H 8.269376 3.059453 4.260703 4.746757 0.000000 36 H 9.998986 2.497796 4.715414 4.528804 1.776171 37 H 9.053543 2.474964 4.853548 4.877972 1.774253 38 H 8.720698 4.034410 2.598004 3.460425 3.488484 39 H 10.545585 4.314896 4.529922 4.582020 3.542637 40 H 13.950587 4.493969 6.149612 4.651046 6.443969 41 H 13.021036 5.801971 6.602777 6.117936 5.556876 42 H 11.815319 4.914418 3.582832 2.547754 6.843739 43 H 6.635424 5.144819 4.667960 5.394808 5.924297 44 H 11.012725 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841908 5.914018 7.086214 6.709211 46 H 4.597525 5.574537 4.499261 6.023871 3.819676 47 H 2.675549 8.954857 7.709787 9.131246 8.201734 48 H 2.676028 8.049928 6.707730 8.356721 6.084918 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939756 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420317 7.186802 4.508975 5.358830 4.694184 43 H 6.815408 5.592006 6.667457 8.346794 9.353488 44 H 7.264908 8.338174 3.664634 4.667075 7.150661 45 H 8.008637 6.741297 7.464033 9.318912 11.187817 46 H 5.527979 4.924981 4.392406 6.023745 9.496637 47 H 9.741275 8.536217 8.827649 10.760013 13.291293 48 H 7.847360 7.205699 6.459268 8.091240 11.925075 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812581 4.167134 9.292793 0.000000 45 H 11.663413 9.204579 2.256696 10.073651 0.000000 46 H 8.488631 7.991760 4.794799 7.426551 4.297770 47 H 13.212228 11.095362 4.704871 11.240362 2.452714 48 H 10.531459 10.134421 6.345757 8.960416 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798377910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3551. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3551. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2282 79. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000590 -0.000003072 -0.000002059 2 9 0.000000419 -0.000002211 -0.000000460 3 9 -0.000000239 0.000001481 0.000000262 4 8 -0.000000251 0.000001462 0.000000615 5 7 0.000000111 -0.000000900 0.000002983 6 7 0.000000126 -0.000000235 -0.000001426 7 7 -0.000000175 0.000000417 0.000003705 8 7 0.000000039 -0.000001017 0.000005376 9 7 -0.000000376 0.000002217 -0.000000576 10 6 -0.000000017 0.000000103 0.000000170 11 6 0.000000072 -0.000000357 -0.000001601 12 6 0.000000191 -0.000001302 0.000001378 13 6 -0.000000055 0.000000464 0.000000200 14 6 -0.000000119 0.000001058 -0.000002740 15 6 0.000000271 -0.000001072 -0.000001672 16 6 0.000000094 -0.000000713 -0.000000111 17 6 -0.000000401 0.000001989 0.000000493 18 6 0.000000237 -0.000001219 -0.000001635 19 6 0.000000048 -0.000000393 -0.000000146 20 6 -0.000000436 0.000002352 0.000000590 21 6 0.000000159 -0.000001765 0.000003998 22 6 0.000000534 -0.000002789 -0.000001998 23 6 -0.000000209 0.000001159 0.000000227 24 6 0.000000130 -0.000000507 -0.000001384 25 6 -0.000000120 0.000000295 0.000005126 26 6 0.000000241 -0.000001384 -0.000001678 27 6 -0.000000183 0.000001086 -0.000000900 28 6 0.000000141 -0.000000709 -0.000001398 29 6 -0.000000337 0.000001794 -0.000000732 30 6 -0.000000127 0.000000915 -0.000000992 31 6 -0.000000243 0.000001638 -0.000000764 32 1 0.000000261 -0.000001296 -0.000001963 33 1 0.000000222 -0.000001431 0.000001409 34 1 0.000000392 -0.000002410 0.000001009 35 1 -0.000000294 0.000002005 -0.000002387 36 1 -0.000000210 0.000001551 -0.000002721 37 1 -0.000000028 0.000000695 -0.000003970 38 1 -0.000000313 0.000001528 0.000001811 39 1 -0.000000532 0.000002905 0.000000792 40 1 0.000000252 -0.000001330 -0.000000375 41 1 -0.000000644 0.000003552 0.000000844 42 1 0.000000423 -0.000002869 0.000003590 43 1 0.000000710 -0.000003761 -0.000002175 44 1 -0.000000367 0.000001242 0.000006066 45 1 0.000000523 -0.000002608 -0.000002059 46 1 -0.000000285 0.000001771 -0.000000714 47 1 0.000000296 -0.000001371 -0.000001663 48 1 -0.000000524 0.000003038 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 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 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.77D-11 DEPred=-1.43D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.27805012D-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: 0.75324 0.24676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.112493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716882 2.570079 2 9 0 -3.569142 -1.124044 1.740376 3 9 0 -7.011476 -1.113605 -1.428641 4 8 0 -0.871651 0.275435 -1.264320 5 7 0 -2.122064 2.042587 0.714923 6 7 0 1.547886 -1.021102 0.236552 7 7 0 -1.813698 2.737683 -0.402164 8 7 0 -3.474239 3.765182 0.724591 9 7 0 8.648127 0.957608 -1.666375 10 6 0 -1.559276 -0.214789 -0.140720 11 6 0 -0.888225 -1.566560 0.262681 12 6 0 -1.431726 0.804093 1.016676 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806524 -2.523765 -0.929613 15 6 0 0.476514 -1.386719 0.873050 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518355 -0.256805 -1.770156 18 6 0 2.650206 -0.972067 1.061019 19 6 0 -5.304776 -1.125911 0.179656 20 6 0 -4.850679 -0.470462 -2.111014 21 6 0 -3.113222 2.666950 1.370242 22 6 0 2.403006 -1.318240 2.367224 23 6 0 -5.723124 -0.901919 -1.123824 24 6 0 3.945438 -0.566071 0.496041 25 6 0 -2.654854 3.758620 -0.352617 26 6 0 5.122847 -0.581242 1.259907 27 6 0 4.015307 -0.150122 -0.842157 28 6 0 6.332347 -0.190446 0.709804 29 6 0 5.219919 0.242405 -1.403881 30 6 0 6.388325 0.225275 -0.629185 31 6 0 7.633872 0.628838 -1.201109 32 1 0 -1.530542 -2.010856 1.029097 33 1 0 -0.372754 1.027412 1.169505 34 1 0 -1.852048 0.410579 1.942023 35 1 0 -0.151251 -2.114466 -1.699836 36 1 0 -1.797564 -2.688151 -1.360245 37 1 0 -0.407132 -3.488996 -0.607514 38 1 0 -1.065083 1.231404 -1.326230 39 1 0 -2.813442 0.072261 -2.525211 40 1 0 -5.990430 -1.464573 0.947122 41 1 0 -5.210738 -0.308479 -3.120713 42 1 0 -3.527642 2.296583 2.297588 43 1 0 3.086167 -1.357589 3.203587 44 1 0 -2.668026 4.520420 -1.120103 45 1 0 5.101845 -0.905912 2.294904 46 1 0 3.106823 -0.138617 -1.433630 47 1 0 7.236278 -0.207010 1.309238 48 1 0 5.262417 0.563521 -2.439278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081769 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334421 8.720327 3.128543 4.804535 7 N 5.937195 4.752367 6.550036 2.773704 1.351343 8 N 7.162657 4.994533 6.399299 4.786185 2.189932 9 N 9.353059 12.853049 15.797772 9.552653 11.083536 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678127 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382711 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024674 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258187 9.978303 4.400788 5.655305 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965118 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143082 5.873799 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637317 11.138140 5.197244 6.608145 25 C 7.079322 5.390450 6.623939 4.017910 2.090042 26 C 4.703976 8.722164 12.439995 6.560458 7.724650 27 C 4.975927 8.071051 11.084322 4.923583 6.700730 28 C 6.078850 9.998658 13.545582 7.484103 8.744342 29 C 6.293703 9.434041 12.306357 6.093258 7.850777 30 C 6.767360 10.324080 13.490233 7.287878 8.805451 31 C 8.192128 11.714626 14.750393 8.513096 10.042318 32 H 2.768076 2.334147 6.073399 3.304698 4.108407 33 H 3.279252 3.895067 7.443584 2.595742 2.072996 34 H 3.419295 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949543 6.938152 2.533826 5.195792 36 H 4.783436 3.898560 5.446903 3.106342 5.176052 37 H 3.817933 4.593897 7.066406 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465962 6.136062 4.881242 2.131899 43 H 2.446991 6.818260 11.112131 6.188157 6.699277 44 H 8.012788 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691439 12.674403 7.053107 7.960832 46 H 4.906616 7.457472 10.165166 4.003543 6.059306 47 H 6.777928 10.852831 14.536726 8.520239 9.643260 48 H 7.117243 9.915333 12.429103 6.252224 8.164997 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687220 12.670869 0.000000 10 C 3.232171 2.974924 4.500668 10.387166 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580226 2.428534 3.609047 10.431959 1.547241 13 C 4.673630 3.425574 4.414788 11.831375 1.535104 14 C 3.026745 5.382883 7.028794 10.102138 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522932 4.316390 4.697884 12.930302 2.577881 17 C 5.502528 3.707319 4.733085 12.227381 2.548493 18 C 1.377410 5.985782 7.750067 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227873 3.868017 20 C 6.837829 4.736625 5.279766 13.581416 3.844575 21 C 6.050860 2.198907 1.324127 12.266712 3.605853 22 C 2.315013 6.473068 7.942382 7.775020 4.817372 23 C 7.398135 5.389907 5.500541 14.501208 4.333159 24 C 2.454107 6.699941 8.594393 5.395640 5.552543 25 C 6.391860 1.323749 1.353444 11.718746 4.127126 26 C 3.744473 7.867235 9.648204 4.833092 6.837164 27 C 2.830262 6.519993 8.595208 4.834193 5.618912 28 C 4.879040 8.727454 10.574324 3.510995 7.937361 29 C 4.215603 7.530048 9.619186 3.511841 6.911013 30 C 5.072752 8.581195 10.565690 2.592061 7.974749 31 C 6.467488 9.712987 11.701927 1.163303 9.292476 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958997 2.733403 4.160834 9.456394 2.160460 34 H 4.064221 3.303346 3.920077 11.116360 2.194224 35 H 2.798591 5.290655 7.175678 9.320290 2.832340 36 H 4.064585 5.509796 6.985935 11.067869 2.767949 37 H 3.259608 6.386871 7.987788 10.143530 3.502252 38 H 3.787304 1.919166 4.053385 9.723019 1.934201 39 H 5.276738 3.551237 4.963419 11.527749 2.709451 40 H 7.584707 6.076563 5.807846 15.066010 4.730802 41 H 7.580109 5.311261 5.864854 13.992362 4.714054 42 H 6.404364 3.228132 2.152663 12.874596 4.015819 43 H 3.358992 7.333578 8.684880 7.746745 5.836996 44 H 7.093863 2.103204 2.150176 11.876336 4.960919 45 H 4.108614 8.268899 9.891118 5.633875 7.126041 46 H 2.449199 5.792111 7.950342 5.653489 4.842509 47 H 5.845615 9.669652 11.438326 3.493412 8.914270 48 H 4.844465 7.677774 9.828014 3.495098 7.240486 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451840 5.913231 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586224 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941632 5.573357 7.050611 5.333498 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703786 8.343266 6.612475 4.731475 27 C 5.222220 5.834034 7.068983 5.375117 4.122397 28 C 7.364121 7.833525 9.448040 7.687363 5.979005 29 C 6.584771 7.100633 8.339039 6.647906 5.508027 30 C 7.546806 8.012309 9.451807 7.708004 6.309100 31 C 8.921244 9.334579 10.751228 9.014039 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940817 6.407422 5.623992 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873539 8.608876 6.922701 4.862770 46 H 4.569125 5.243199 6.226843 4.610558 3.714439 47 H 8.303687 8.731679 10.430341 8.664091 6.875782 48 H 7.047569 7.537443 8.590380 6.974416 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309823 6.823135 4.539405 4.998125 22 C 6.662064 7.301169 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806375 1.470258 9.272539 9.174832 25 C 4.909013 4.344962 7.247167 5.582477 5.079247 26 C 9.131678 9.162800 2.511226 10.497567 10.528371 27 C 8.125573 7.591351 2.482171 9.426569 8.962049 28 C 10.328412 10.158294 3.780536 11.686693 11.536702 29 C 9.446771 8.760183 3.762194 10.730755 10.120532 30 C 10.475694 9.983813 4.273635 11.798667 11.357600 31 C 11.821383 11.201801 5.702372 13.129900 12.565843 32 H 2.737749 3.855375 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626013 5.471877 5.749543 34 H 2.893114 4.123379 4.791468 4.169900 5.118118 35 H 4.555169 3.846198 4.095797 5.573917 4.995642 36 H 3.355001 3.006757 5.346973 4.136717 3.847507 37 H 4.532973 4.634490 4.297237 5.494609 5.578276 38 H 4.023926 2.903512 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709090 4.802751 7.097815 4.399693 5.370543 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895662 7.950365 6.365758 5.536676 45 H 9.252856 9.552691 2.745430 10.621697 10.892863 46 H 7.366162 6.634771 2.669534 8.621626 7.993172 47 H 11.257991 11.186924 4.656070 12.625307 12.564317 48 H 9.788211 8.844355 4.629661 11.017194 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076295 8.854080 0.000000 24 C 7.812895 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632909 7.936436 0.000000 26 C 8.854138 3.027681 11.109459 1.403571 9.051368 27 C 7.977878 3.776790 9.771467 1.403093 7.746545 28 C 9.890383 4.411200 12.214858 2.425722 9.873887 29 C 9.111280 4.959017 11.006276 2.426447 8.687979 30 C 10.011937 5.219547 12.173842 2.803580 9.712883 31 C 11.236805 6.624656 13.444647 4.232337 10.787648 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651830 3.870960 34 H 2.647395 4.612494 5.109530 6.054383 4.137541 35 H 6.407854 4.868181 5.731303 4.899210 6.525042 36 H 6.153343 5.780612 4.319322 6.397741 6.581118 37 H 7.009288 4.632292 5.934586 5.357816 7.592441 38 H 3.677857 5.671854 5.127317 5.626447 3.140401 39 H 4.690078 7.285654 3.373301 7.430874 4.281887 40 H 5.052409 8.513981 2.162603 9.986603 6.332230 41 H 5.781127 9.439606 2.145292 9.847985 5.544024 42 H 1.081150 6.945818 5.172679 8.202883 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472396 44 H 3.136140 8.483323 6.223776 8.498366 1.081456 45 H 9.005980 2.731113 11.351990 2.165336 9.430462 46 H 7.377118 4.041456 8.868290 2.147004 7.039458 47 H 10.741300 5.070965 13.204120 3.408789 10.785290 48 H 9.438654 5.900824 11.160647 3.409767 8.788970 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809159 6.141690 8.077182 7.520990 8.393964 33 H 5.726916 4.968747 6.830292 6.206171 7.042081 34 H 7.078005 6.518581 8.298429 7.825349 8.634188 35 H 6.239147 4.685559 7.179503 5.872981 7.027570 36 H 7.693916 6.363920 8.753233 7.604942 8.719592 37 H 6.520963 5.546269 7.618159 6.798623 7.744322 38 H 6.947248 5.287088 7.803144 6.362814 7.553241 39 H 8.816965 7.036614 9.704628 8.113029 9.396321 40 H 11.152714 10.249100 12.390744 11.580713 12.592613 41 H 11.227074 9.504567 12.162631 10.585348 11.875641 42 H 9.175490 8.528801 10.292024 9.718043 10.544322 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611925 8.158318 10.322187 8.977841 10.035276 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359709 3.254421 0.000000 34 H 9.995479 2.607709 1.779207 0.000000 35 H 8.269377 3.059453 4.260702 4.746757 0.000000 36 H 9.998986 2.497796 4.715414 4.528805 1.776171 37 H 9.053544 2.474964 4.853547 4.877972 1.774253 38 H 8.720697 4.034410 2.598004 3.460426 3.488483 39 H 10.545587 4.314895 4.529922 4.582021 3.542638 40 H 13.950587 4.493968 6.149611 4.651045 6.443970 41 H 13.021039 5.801970 6.602777 6.117936 5.556878 42 H 11.815315 4.914418 3.582832 2.547754 6.843739 43 H 6.635424 5.144819 4.667960 5.394806 5.924297 44 H 11.012724 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841909 5.914009 7.086206 6.709215 46 H 4.597525 5.574536 4.499266 6.023874 3.819671 47 H 2.675549 8.954857 7.709779 9.131238 8.201738 48 H 2.676028 8.049928 6.707732 8.356723 6.084915 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939758 6.139087 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358831 4.694185 43 H 6.815408 5.592006 6.667458 8.346795 9.353485 44 H 7.264907 8.338173 3.664634 4.667075 7.150659 45 H 8.008642 6.741305 7.464029 9.318912 11.187814 46 H 5.527976 4.924976 4.392412 6.023749 9.496638 47 H 9.741279 8.536223 8.827645 10.760013 13.291290 48 H 7.847358 7.205696 6.459272 8.091244 11.925076 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812580 4.167134 9.292794 0.000000 45 H 11.663413 9.204566 2.256695 10.073642 0.000000 46 H 8.488634 7.991766 4.794799 7.426561 4.297770 47 H 13.212228 11.095350 4.704871 11.240353 2.452714 48 H 10.531463 10.134424 6.345758 8.960424 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799066811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1277 577. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2551 973. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000588 -0.000003101 -0.000001969 2 9 0.000000417 -0.000002220 -0.000000415 3 9 -0.000000167 0.000001495 0.000000283 4 8 -0.000000277 0.000001441 0.000000610 5 7 0.000000194 -0.000000891 0.000002810 6 7 0.000000297 -0.000000256 -0.000001395 7 7 -0.000000228 0.000000532 0.000003748 8 7 -0.000000030 -0.000000932 0.000005373 9 7 -0.000000329 0.000002229 -0.000000598 10 6 0.000000084 0.000000156 0.000000149 11 6 0.000000052 -0.000000405 -0.000001661 12 6 0.000000184 -0.000001291 0.000001381 13 6 0.000000051 0.000000486 0.000000204 14 6 -0.000000116 0.000001046 -0.000002751 15 6 0.000000264 -0.000001008 -0.000001680 16 6 0.000000006 -0.000000754 -0.000000010 17 6 -0.000000515 0.000002004 0.000000338 18 6 0.000000183 -0.000001207 -0.000001659 19 6 -0.000000018 -0.000000386 -0.000000222 20 6 -0.000000455 0.000002328 0.000000658 21 6 0.000000099 -0.000001732 0.000004052 22 6 0.000000574 -0.000002748 -0.000002088 23 6 -0.000000198 0.000001162 0.000000183 24 6 0.000000125 -0.000000519 -0.000001355 25 6 0.000000007 0.000000101 0.000005117 26 6 0.000000147 -0.000001404 -0.000001718 27 6 -0.000000200 0.000001070 -0.000000811 28 6 0.000000134 -0.000000730 -0.000001377 29 6 -0.000000368 0.000001811 -0.000000736 30 6 -0.000000074 0.000000936 -0.000001019 31 6 -0.000000302 0.000001618 -0.000000735 32 1 0.000000243 -0.000001318 -0.000001929 33 1 0.000000242 -0.000001446 0.000001412 34 1 0.000000373 -0.000002430 0.000001032 35 1 -0.000000290 0.000002016 -0.000002383 36 1 -0.000000226 0.000001551 -0.000002724 37 1 -0.000000025 0.000000691 -0.000003965 38 1 -0.000000333 0.000001532 0.000001824 39 1 -0.000000506 0.000002916 0.000000805 40 1 0.000000267 -0.000001328 -0.000000369 41 1 -0.000000625 0.000003550 0.000000869 42 1 0.000000399 -0.000002885 0.000003633 43 1 0.000000684 -0.000003764 -0.000002192 44 1 -0.000000382 0.000001250 0.000006081 45 1 0.000000533 -0.000002618 -0.000002079 46 1 -0.000000272 0.000001790 -0.000000713 47 1 0.000000312 -0.000001388 -0.000001666 48 1 -0.000000522 0.000003053 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001650 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 0.000000038 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= 4.68D-11 DEPred=-1.11D-12 R=-4.21D+01 Trust test=-4.21D+01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.25543292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39942 0.60058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 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=-1.344030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716872 2.570082 2 9 0 -3.569143 -1.124046 1.740375 3 9 0 -7.011473 -1.113610 -1.428647 4 8 0 -0.871650 0.275439 -1.264317 5 7 0 -2.122068 2.042588 0.714925 6 7 0 1.547887 -1.021100 0.236553 7 7 0 -1.813701 2.737685 -0.402160 8 7 0 -3.474247 3.765180 0.724592 9 7 0 8.648130 0.957597 -1.666380 10 6 0 -1.559276 -0.214787 -0.140718 11 6 0 -0.888224 -1.566557 0.262683 12 6 0 -1.431730 0.804095 1.016679 13 6 0 -3.037258 -0.461101 -0.474549 14 6 0 -0.806522 -2.523762 -0.929612 15 6 0 0.476515 -1.386714 0.873052 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518353 -0.256804 -1.770156 18 6 0 2.650207 -0.972064 1.061019 19 6 0 -5.304776 -1.125914 0.179653 20 6 0 -4.850677 -0.470463 -2.111016 21 6 0 -3.113230 2.666948 1.370243 22 6 0 2.403007 -1.318232 2.367226 23 6 0 -5.723122 -0.901921 -1.123828 24 6 0 3.945439 -0.566071 0.496041 25 6 0 -2.654859 3.758621 -0.352614 26 6 0 5.122849 -0.581246 1.259905 27 6 0 4.015308 -0.150121 -0.842157 28 6 0 6.332350 -0.190452 0.709801 29 6 0 5.219921 0.242403 -1.403883 30 6 0 6.388327 0.225269 -0.629188 31 6 0 7.633875 0.628829 -1.201113 32 1 0 -1.530540 -2.010854 1.029099 33 1 0 -0.372758 1.027415 1.169510 34 1 0 -1.852052 0.410579 1.942025 35 1 0 -0.151250 -2.114463 -1.699834 36 1 0 -1.797562 -2.688150 -1.360243 37 1 0 -0.407129 -3.488993 -0.607513 38 1 0 -1.065083 1.231407 -1.326226 39 1 0 -2.813440 0.072264 -2.525210 40 1 0 -5.990430 -1.464578 0.947117 41 1 0 -5.210734 -0.308480 -3.120716 42 1 0 -3.527652 2.296578 2.297587 43 1 0 3.086168 -1.357578 3.203588 44 1 0 -2.668032 4.520421 -1.120099 45 1 0 5.101848 -0.905917 2.294902 46 1 0 3.106823 -0.138614 -1.433630 47 1 0 7.236282 -0.207019 1.309234 48 1 0 5.262419 0.563520 -2.439279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201836 2.933217 0.000000 6 N 2.562414 5.334424 8.720327 3.128543 4.804539 7 N 5.937191 4.752368 6.550037 2.773704 1.351343 8 N 7.162654 4.994532 6.399297 4.786185 2.189932 9 N 9.353059 12.853054 15.797772 9.552655 11.083546 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678124 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382710 2.819892 5.028590 15 C 1.750357 4.145913 7.838519 3.024673 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400787 5.655309 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836208 6.109231 4.205342 1.342262 22 C 1.712383 6.008097 10.152978 5.143080 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637320 11.138140 5.197244 6.608151 25 C 7.079317 5.390450 6.623939 4.017909 2.090041 26 C 4.703975 8.722168 12.439996 6.560459 7.724657 27 C 4.975926 8.071053 11.084321 4.923584 6.700736 28 C 6.078850 9.998662 13.545582 7.484104 8.744351 29 C 6.293703 9.434044 12.306356 6.093259 7.850785 30 C 6.767360 10.324084 13.490233 7.287879 8.805460 31 C 8.192128 11.714630 14.750393 8.513098 10.042328 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279247 3.895067 7.443584 2.595742 2.072996 34 H 3.419292 2.311740 6.348559 3.355605 2.059645 35 H 4.382082 4.949541 6.938149 2.533827 5.195793 36 H 4.783438 3.898557 5.446900 3.106343 5.176051 37 H 3.817936 4.593896 7.066404 3.849431 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437525 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872050 3.465960 6.136059 4.881241 2.131900 43 H 2.446991 6.818262 11.112132 6.188154 6.699276 44 H 8.012784 6.391739 7.120603 4.611688 3.131301 45 H 4.435236 8.691442 12.674403 7.053107 7.960840 46 H 4.906616 7.457474 10.165164 4.003543 6.059310 47 H 6.777927 10.852835 14.536727 8.520240 9.643270 48 H 7.117243 9.915335 12.429102 6.252226 8.165004 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687230 12.670884 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431967 1.547241 13 C 4.673631 3.425575 4.414787 11.831377 1.535104 14 C 3.026743 5.382884 7.028793 10.102135 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930305 2.577881 17 C 5.502528 3.707320 4.733083 12.227381 2.548493 18 C 1.377410 5.985783 7.750071 6.865667 4.442678 19 C 6.853700 5.239610 5.250771 14.227875 3.868017 20 C 6.837828 4.736626 5.279763 13.581415 3.844575 21 C 6.050865 2.198907 1.324127 12.266726 3.605852 22 C 2.315013 6.473066 7.942382 7.775020 4.817371 23 C 7.398135 5.389908 5.500539 14.501209 4.333159 24 C 2.454107 6.699945 8.594400 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718758 4.127126 26 C 3.744472 7.867241 9.648214 4.833093 6.837166 27 C 2.830262 6.519997 8.595215 4.834193 5.618913 28 C 4.879039 8.727462 10.574336 3.510996 7.937363 29 C 4.215603 7.530055 9.619195 3.511841 6.911015 30 C 5.072751 8.581203 10.565702 2.592061 7.974751 31 C 6.467488 9.712996 11.701941 1.163303 9.292479 32 H 3.329333 4.967626 6.101909 10.939956 2.143632 33 H 2.959003 2.733402 4.160835 9.456404 2.160460 34 H 4.064226 3.303346 3.920077 11.116369 2.194224 35 H 2.798589 5.290656 7.175678 9.320287 2.832340 36 H 4.064584 5.509797 6.985934 11.067867 2.767950 37 H 3.259605 6.386872 7.987787 10.143524 3.502252 38 H 3.787305 1.919166 4.053384 9.723024 1.934201 39 H 5.276737 3.551238 4.963416 11.527749 2.709451 40 H 7.584708 6.076564 5.807845 15.066012 4.730802 41 H 7.580108 5.311262 5.864851 13.992361 4.714054 42 H 6.404370 3.228132 2.152663 12.874610 4.015818 43 H 3.358992 7.333575 8.684879 7.746745 5.836995 44 H 7.093866 2.103204 2.150176 11.876349 4.960919 45 H 4.108614 8.268905 9.891129 5.633876 7.126043 46 H 2.449199 5.792114 7.950346 5.653489 4.842510 47 H 5.845614 9.669661 11.438339 3.493412 8.914273 48 H 4.844465 7.677781 9.828023 3.495098 7.240488 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451855 4.839290 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586224 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573362 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703792 8.343268 6.612473 4.731475 27 C 5.222221 5.834039 7.068984 5.375115 4.122397 28 C 7.364120 7.833532 9.448042 7.687360 5.979005 29 C 6.584771 7.100639 8.339040 6.647903 5.508027 30 C 7.546806 8.012316 9.451808 7.708001 6.309100 31 C 8.921244 9.334587 10.751229 9.014036 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359821 6.873546 8.608877 6.922698 4.862770 46 H 4.569125 5.243203 6.226843 4.610557 3.714439 47 H 8.303686 8.731687 10.430343 8.664088 6.875782 48 H 7.047569 7.537449 8.590381 6.974414 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309821 6.823139 4.539403 4.998123 22 C 6.662065 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344961 7.247169 5.582477 5.079246 26 C 9.131680 9.162800 2.511226 10.497569 10.528371 27 C 8.125574 7.591351 2.482171 9.426570 8.962048 28 C 10.328415 10.158294 3.780536 11.686695 11.536702 29 C 9.446773 8.760183 3.762194 10.730756 10.120531 30 C 10.475697 9.983813 4.273635 11.798668 11.357600 31 C 11.821385 11.201801 5.702372 13.129902 12.565843 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791473 4.169900 5.118117 35 H 4.555167 3.846196 4.095796 5.573915 4.995640 36 H 3.354999 3.006757 5.346972 4.136714 3.847506 37 H 4.532972 4.634490 4.297235 5.494607 5.578276 38 H 4.023927 2.903512 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802748 7.097821 4.399690 5.370540 43 H 7.580684 8.340835 2.220199 8.922207 9.592992 44 H 5.795697 4.895662 7.950367 6.365758 5.536676 45 H 9.252859 9.552691 2.745430 10.621699 10.892864 46 H 7.366162 6.634770 2.669534 8.621626 7.993171 47 H 11.257994 11.186925 4.656070 12.625309 12.564317 48 H 9.788212 8.844355 4.629661 11.017195 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812903 2.538933 9.809069 0.000000 25 C 2.090476 7.665114 5.632909 7.936442 0.000000 26 C 8.854148 3.027681 11.109460 1.403571 9.051376 27 C 7.977885 3.776789 9.771466 1.403093 7.746550 28 C 9.890394 4.411199 12.214859 2.425722 9.873896 29 C 9.111290 4.959017 11.006275 2.426446 8.687987 30 C 10.011948 5.219547 12.173842 2.803580 9.712893 31 C 11.236818 6.624656 13.444647 4.232337 10.787660 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199773 3.826415 6.132547 4.651837 3.870960 34 H 2.647395 4.612495 5.109529 6.054389 4.137541 35 H 6.407854 4.868181 5.731300 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632293 5.934585 5.357812 7.592441 38 H 3.677856 5.671851 5.127317 5.626448 3.140401 39 H 4.690076 7.285652 3.373301 7.430873 4.281886 40 H 5.052407 8.513983 2.162603 9.986605 6.332230 41 H 5.781125 9.439606 2.145291 9.847984 5.544023 42 H 1.081150 6.945820 5.172675 8.202891 3.150063 43 H 7.615149 1.080629 9.825362 2.948838 8.472394 44 H 3.136140 8.483321 6.223776 8.498371 1.081456 45 H 9.005990 2.731113 11.351991 2.165336 9.430470 46 H 7.377123 4.041455 8.868289 2.147004 7.039461 47 H 10.741313 5.070965 13.204121 3.408789 10.785301 48 H 9.438663 5.900823 11.160647 3.409767 8.788978 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077181 7.520990 8.393964 33 H 5.726924 4.968754 6.830300 6.206179 7.042090 34 H 7.078012 6.518587 8.298437 7.825356 8.634196 35 H 6.239145 4.685558 7.179500 5.872979 7.027567 36 H 7.693914 6.363918 8.753230 7.604940 8.719589 37 H 6.520958 5.546266 7.618153 6.798618 7.744316 38 H 6.947250 5.287090 7.803147 6.362817 7.553245 39 H 8.816964 7.036613 9.704627 8.113027 9.396320 40 H 11.152716 10.249101 12.390747 11.580714 12.592615 41 H 11.227073 9.504565 12.162630 10.585346 11.875640 42 H 9.175501 8.528809 10.292037 9.718053 10.544334 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611932 8.158324 10.322196 8.977849 10.035286 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359719 3.254420 0.000000 34 H 9.995488 2.607708 1.779207 0.000000 35 H 8.269374 3.059453 4.260704 4.746758 0.000000 36 H 9.998984 2.497796 4.715415 4.528804 1.776171 37 H 9.053539 2.474964 4.853548 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460425 3.488484 39 H 10.545587 4.314896 4.529922 4.582021 3.542637 40 H 13.950589 4.493968 6.149611 4.651045 6.443968 41 H 13.021037 5.801971 6.602777 6.117935 5.556875 42 H 11.815328 4.914417 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667958 5.394807 5.924298 44 H 11.012735 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841909 5.914016 7.086213 6.709213 46 H 4.597525 5.574536 4.499272 6.023878 3.819671 47 H 2.675550 8.954857 7.709788 9.131247 8.201735 48 H 2.676028 8.049928 6.707740 8.356729 6.084914 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358829 4.694182 43 H 6.815409 5.592007 6.667455 8.346793 9.353488 44 H 7.264907 8.338174 3.664634 4.667074 7.150660 45 H 8.008639 6.741299 7.464031 9.318911 11.187817 46 H 5.527976 4.924974 4.392414 6.023748 9.496639 47 H 9.741276 8.536217 8.827649 10.760013 13.291293 48 H 7.847356 7.205692 6.459276 8.091243 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812580 4.167134 9.292791 0.000000 45 H 11.663413 9.204578 2.256696 10.073649 0.000000 46 H 8.488632 7.991771 4.794799 7.426564 4.297770 47 H 13.212227 11.095364 4.704871 11.240364 2.452714 48 H 10.531461 10.134433 6.345758 8.960432 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797913406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2347 2260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000604 -0.000003059 -0.000002201 2 9 0.000000385 -0.000002199 -0.000000526 3 9 -0.000000320 0.000001474 0.000000244 4 8 -0.000000289 0.000001463 0.000000630 5 7 0.000000068 -0.000000975 0.000003086 6 7 -0.000000064 -0.000000291 -0.000001448 7 7 -0.000000156 0.000000358 0.000003773 8 7 0.000000064 -0.000001012 0.000005348 9 7 -0.000000429 0.000002201 -0.000000549 10 6 -0.000000053 0.000000049 0.000000211 11 6 0.000000122 -0.000000345 -0.000001524 12 6 0.000000207 -0.000001294 0.000001368 13 6 -0.000000149 0.000000446 0.000000174 14 6 -0.000000118 0.000001064 -0.000002733 15 6 0.000000179 -0.000001068 -0.000001656 16 6 0.000000186 -0.000000678 -0.000000174 17 6 -0.000000295 0.000001980 0.000000643 18 6 0.000000303 -0.000001204 -0.000001589 19 6 0.000000118 -0.000000393 -0.000000069 20 6 -0.000000416 0.000002368 0.000000531 21 6 0.000000261 -0.000001742 0.000003885 22 6 0.000000527 -0.000002816 -0.000001895 23 6 -0.000000219 0.000001146 0.000000250 24 6 0.000000146 -0.000000497 -0.000001418 25 6 -0.000000240 0.000000396 0.000005157 26 6 0.000000329 -0.000001378 -0.000001655 27 6 -0.000000164 0.000001107 -0.000000959 28 6 0.000000154 -0.000000698 -0.000001426 29 6 -0.000000324 0.000001802 -0.000000720 30 6 -0.000000200 0.000000891 -0.000000938 31 6 -0.000000131 0.000001672 -0.000000817 32 1 0.000000306 -0.000001289 -0.000001998 33 1 0.000000203 -0.000001422 0.000001415 34 1 0.000000414 -0.000002376 0.000000954 35 1 -0.000000300 0.000001992 -0.000002390 36 1 -0.000000196 0.000001547 -0.000002726 37 1 -0.000000027 0.000000689 -0.000003984 38 1 -0.000000303 0.000001533 0.000001783 39 1 -0.000000536 0.000002908 0.000000783 40 1 0.000000234 -0.000001330 -0.000000380 41 1 -0.000000660 0.000003553 0.000000819 42 1 0.000000436 -0.000002862 0.000003573 43 1 0.000000742 -0.000003763 -0.000002152 44 1 -0.000000363 0.000001234 0.000006067 45 1 0.000000511 -0.000002620 -0.000002042 46 1 -0.000000307 0.000001773 -0.000000720 47 1 0.000000287 -0.000001374 -0.000001672 48 1 -0.000000524 0.000003040 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000022 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= 1.86D-11 DEPred=-1.34D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.11440241D-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= 5.38259589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 0.00000 0.00000 3.13489 D5 -2.80169 0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 -0.00000 -0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98309 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 D14 -2.07224 0.00000 0.00000 0.00000 0.00000 -2.07224 D15 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D16 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 0.00000 0.00000 -0.00000 -0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13830 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1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 -0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93368 0.00000 0.00000 0.00001 0.00001 1.93368 D64 -1.23942 0.00000 0.00000 0.00001 0.00001 -1.23942 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94252 0.00000 0.00000 0.00001 0.00001 0.94253 D67 -0.10430 0.00000 0.00000 0.00001 0.00001 -0.10430 D68 3.00578 0.00000 0.00000 0.00001 0.00001 3.00579 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 0.00000 0.00000 -0.00000 -0.00000 -3.13771 D87 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D89 -3.06625 -0.00000 0.00000 -0.00003 -0.00003 -3.06628 D90 0.07589 -0.00000 0.00000 -0.00003 -0.00003 0.07586 D91 0.07838 -0.00000 0.00000 -0.00003 -0.00003 0.07835 D92 -3.06266 -0.00000 0.00000 -0.00003 -0.00003 -3.06270 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 0.00000 -0.00000 -0.00000 -3.13771 D102 0.00961 0.00000 0.00000 -0.00000 -0.00000 0.00961 D103 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00334 D104 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D105 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.642135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716894 2.570073 2 9 0 -3.569140 -1.124045 1.740375 3 9 0 -7.011479 -1.113597 -1.428636 4 8 0 -0.871652 0.275434 -1.264323 5 7 0 -2.122059 2.042586 0.714925 6 7 0 1.547885 -1.021103 0.236550 7 7 0 -1.813696 2.737682 -0.402161 8 7 0 -3.474232 3.765182 0.724599 9 7 0 8.648126 0.957614 -1.666371 10 6 0 -1.559276 -0.214790 -0.140722 11 6 0 -0.888226 -1.566562 0.262676 12 6 0 -1.431723 0.804090 1.016675 13 6 0 -3.037260 -0.461100 -0.474549 14 6 0 -0.806525 -2.523765 -0.929621 15 6 0 0.476513 -1.386724 0.873046 16 6 0 -3.968857 -0.899537 0.467974 17 6 0 -3.518357 -0.256802 -1.770155 18 6 0 2.650204 -0.972071 1.061017 19 6 0 -5.304777 -1.125907 0.179658 20 6 0 -4.850682 -0.470457 -2.111011 21 6 0 -3.113216 2.666948 1.370248 22 6 0 2.403005 -1.318250 2.367221 23 6 0 -5.723126 -0.901913 -1.123821 24 6 0 3.945437 -0.566072 0.496041 25 6 0 -2.654850 3.758620 -0.352611 26 6 0 5.122840 -0.581215 1.259915 27 6 0 4.015311 -0.150147 -0.842164 28 6 0 6.332341 -0.190418 0.709814 29 6 0 5.219924 0.242382 -1.403888 30 6 0 6.388324 0.225278 -0.629183 31 6 0 7.633871 0.628843 -1.201106 32 1 0 -1.530543 -2.010860 1.029091 33 1 0 -0.372750 1.027407 1.169503 34 1 0 -1.852044 0.410575 1.942023 35 1 0 -0.151251 -2.114465 -1.699842 36 1 0 -1.797565 -2.688149 -1.360253 37 1 0 -0.407135 -3.488997 -0.607524 38 1 0 -1.065084 1.231403 -1.326231 39 1 0 -2.813445 0.072265 -2.525210 40 1 0 -5.990430 -1.464570 0.947125 41 1 0 -5.210742 -0.308472 -3.120710 42 1 0 -3.527634 2.296580 2.297594 43 1 0 3.086166 -1.357605 3.203583 44 1 0 -2.668024 4.520421 -1.120096 45 1 0 5.101835 -0.905863 2.294920 46 1 0 3.106831 -0.138662 -1.433644 47 1 0 7.236268 -0.206960 1.309255 48 1 0 5.262425 0.563479 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081771 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128544 4.804531 7 N 5.937198 4.752366 6.550035 2.773704 1.351343 8 N 7.162659 4.994532 6.399299 4.786186 2.189932 9 N 9.353059 12.853047 15.797774 9.552653 11.083530 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382714 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965119 3.836208 6.109234 4.205343 1.342262 22 C 1.712383 6.008092 10.152976 5.143084 5.873798 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637314 11.138140 5.197245 6.608140 25 C 7.079324 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722158 12.439994 6.560455 7.724631 27 C 4.975927 8.071052 11.084326 4.923590 6.700740 28 C 6.078851 9.998652 13.545581 7.484099 8.744324 29 C 6.293704 9.434043 12.306360 6.093264 7.850784 30 C 6.767360 10.324077 13.490235 7.287878 8.805445 31 C 8.192129 11.714623 14.750395 8.513097 10.042312 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279255 3.895067 7.443584 2.595742 2.072996 34 H 3.419295 2.311740 6.348560 3.355605 2.059644 35 H 4.382079 4.949545 6.938156 2.533826 5.195792 36 H 4.783435 3.898564 5.446906 3.106339 5.176052 37 H 3.817931 4.593899 7.066408 3.849429 5.940391 38 H 5.212334 4.606790 6.392897 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457062 42 H 5.872051 3.465962 6.136064 4.881242 2.131899 43 H 2.446990 6.818257 11.112130 6.188160 6.699278 44 H 8.012791 6.391737 7.120601 4.611688 3.131302 45 H 4.435237 8.691429 12.674400 7.053100 7.960803 46 H 4.906616 7.457477 10.165172 4.003557 6.059330 47 H 6.777928 10.852822 14.536723 8.520233 9.643234 48 H 7.117244 9.915336 12.429108 6.252233 8.165013 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687216 12.670862 0.000000 10 C 3.232170 2.974924 4.500668 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580222 2.428534 3.609047 10.431954 1.547242 13 C 4.673630 3.425574 4.414789 11.831375 1.535104 14 C 3.026746 5.382883 7.028795 10.102140 2.553499 15 C 1.298708 4.886914 6.494040 8.872419 2.558436 16 C 5.522932 4.316390 4.697884 12.930301 2.577881 17 C 5.502529 3.707319 4.733086 12.227383 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239607 5.250772 14.227873 3.868017 20 C 6.837830 4.736624 5.279766 13.581418 3.844575 21 C 6.050856 2.198907 1.324127 12.266704 3.605853 22 C 2.315013 6.473069 7.942381 7.775021 4.817372 23 C 7.398136 5.389906 5.500541 14.501210 4.333159 24 C 2.454108 6.699937 8.594387 5.395640 5.552542 25 C 6.391858 1.323749 1.353444 11.718740 4.127126 26 C 3.744474 7.867217 9.648181 4.833093 6.837158 27 C 2.830261 6.520005 8.595220 4.834193 5.618916 28 C 4.879040 8.727437 10.574302 3.510996 7.937356 29 C 4.215602 7.530058 9.619195 3.511841 6.911016 30 C 5.072752 8.581191 10.565683 2.592061 7.974747 31 C 6.467488 9.712983 11.701920 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958992 2.733403 4.160834 9.456387 2.160460 34 H 4.064216 3.303346 3.920077 11.116354 2.194224 35 H 2.798592 5.290655 7.175679 9.320291 2.832341 36 H 4.064586 5.509795 6.985936 11.067871 2.767949 37 H 3.259611 6.386871 7.987788 10.143533 3.502252 38 H 3.787304 1.919167 4.053385 9.723019 1.934201 39 H 5.276739 3.551237 4.963420 11.527752 2.709451 40 H 7.584706 6.076562 5.807846 15.066010 4.730802 41 H 7.580110 5.311260 5.864855 13.992366 4.714054 42 H 6.404359 3.228132 2.152663 12.874587 4.015819 43 H 3.358992 7.333581 8.684880 7.746747 5.836997 44 H 7.093861 2.103204 2.150176 11.876332 4.960919 45 H 4.108617 8.268871 9.891082 5.633875 7.126032 46 H 2.449196 5.792140 7.950371 5.653489 4.842519 47 H 5.845616 9.669628 11.438293 3.493412 8.914263 48 H 4.844464 7.677795 9.828036 3.495099 7.240492 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451836 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686893 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586223 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180838 6.531313 24 C 4.941633 5.573352 7.050611 5.333499 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703770 8.343262 6.612484 4.731476 27 C 5.222220 5.834041 7.068987 5.375111 4.122397 28 C 7.364122 7.833511 9.448036 7.687370 5.979006 29 C 6.584771 7.100637 8.339043 6.647901 5.508026 30 C 7.546806 8.012303 9.451807 7.708006 6.309100 31 C 8.921244 9.334574 10.751228 9.014041 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623990 43 H 4.948574 5.465053 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359825 6.873517 8.608869 6.922716 4.862772 46 H 4.569122 5.243216 6.226851 4.610543 3.714438 47 H 8.303688 8.731660 10.430336 8.664102 6.875784 48 H 7.047567 7.537454 8.590386 6.974406 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309825 6.823130 4.539405 4.998126 22 C 6.662063 7.301170 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806376 1.470258 9.272538 9.174834 25 C 4.909013 4.344962 7.247164 5.582476 5.079246 26 C 9.131673 9.162798 2.511226 10.497564 10.528370 27 C 8.125576 7.591356 2.482171 9.426572 8.962054 28 C 10.328408 10.158292 3.780536 11.686689 11.536701 29 C 9.446774 8.760187 3.762194 10.730757 10.120537 30 C 10.475693 9.983814 4.273635 11.798666 11.357602 31 C 11.821382 11.201803 5.702373 13.129900 12.565845 32 H 2.737748 3.855374 4.307987 3.968566 4.822490 33 H 4.139715 4.492841 3.626008 5.471877 5.749543 34 H 2.893114 4.123379 4.791463 4.169900 5.118118 35 H 4.555172 3.846201 4.095798 5.573921 4.995646 36 H 3.355005 3.006758 5.346974 4.136721 3.847508 37 H 4.532975 4.634491 4.297240 5.494611 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224093 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709091 4.802752 7.097809 4.399694 5.370545 43 H 7.580681 8.340837 2.220200 8.922204 9.592992 44 H 5.795695 4.895662 7.950363 6.365756 5.536675 45 H 9.252849 9.552687 2.745431 10.621691 10.892860 46 H 7.366168 6.634780 2.669534 8.621632 7.993180 47 H 11.257985 11.186921 4.656070 12.625302 12.564315 48 H 9.788216 8.844362 4.629661 11.017199 10.171123 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812889 2.538933 9.809070 0.000000 25 C 2.090476 7.665116 5.632908 7.936432 0.000000 26 C 8.854116 3.027681 11.109457 1.403571 9.051347 27 C 7.977887 3.776791 9.771471 1.403093 7.746558 28 C 9.890362 4.411200 12.214857 2.425722 9.873867 29 C 9.111288 4.959018 11.006279 2.426447 8.687990 30 C 10.011930 5.219548 12.173843 2.803580 9.712878 31 C 11.236797 6.624657 13.444648 4.232337 10.787643 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199773 3.826415 6.132547 4.651824 3.870961 34 H 2.647395 4.612491 5.109530 6.054377 4.137541 35 H 6.407855 4.868180 5.731306 4.899212 6.525042 36 H 6.153344 5.780612 4.319325 6.397743 6.581118 37 H 7.009288 4.632292 5.934588 5.357819 7.592442 38 H 3.677857 5.671857 5.127316 5.626447 3.140401 39 H 4.690079 7.285655 3.373301 7.430876 4.281887 40 H 5.052409 8.513978 2.162603 9.986602 6.332229 41 H 5.781128 9.439607 2.145292 9.847987 5.544024 42 H 1.081150 6.945814 5.172680 8.202875 3.150063 43 H 7.615148 1.080629 9.825360 2.948839 8.472399 44 H 3.136140 8.483324 6.223775 8.498362 1.081456 45 H 9.005946 2.731112 11.351986 2.165336 9.430429 46 H 7.377143 4.041457 8.868296 2.147004 7.039489 47 H 10.741270 5.070965 13.204117 3.408790 10.785260 48 H 9.438672 5.900825 11.160653 3.409767 8.788994 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141689 8.077183 7.520989 8.393964 33 H 5.726898 4.968754 6.830275 6.206175 7.042074 34 H 7.077989 6.518585 8.298414 7.825352 8.634182 35 H 6.239155 4.685552 7.179510 5.872975 7.027571 36 H 7.693924 6.363914 8.753240 7.604937 8.719593 37 H 6.520978 5.546261 7.618171 6.798616 7.744325 38 H 6.947240 5.287098 7.803137 6.362822 7.553241 39 H 8.816963 7.036620 9.704627 8.113034 9.396323 40 H 11.152709 10.249103 12.390741 11.580715 12.592612 41 H 11.227074 9.504572 12.162632 10.585353 11.875644 42 H 9.175467 8.528808 10.292002 9.718048 10.544313 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611905 8.158334 10.322167 8.977854 10.035272 45 H 1.084930 3.404840 2.130391 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359703 3.254422 0.000000 34 H 9.995473 2.607710 1.779207 0.000000 35 H 8.269378 3.059453 4.260700 4.746757 0.000000 36 H 9.998988 2.497797 4.715413 4.528806 1.776171 37 H 9.053548 2.474963 4.853547 4.877972 1.774253 38 H 8.720697 4.034410 2.598005 3.460426 3.488483 39 H 10.545589 4.314894 4.529922 4.582021 3.542640 40 H 13.950586 4.493968 6.149611 4.651046 6.443974 41 H 13.021042 5.801969 6.602777 6.117936 5.556881 42 H 11.815306 4.914419 3.582832 2.547754 6.843740 43 H 6.635426 5.144818 4.667961 5.394804 5.924296 44 H 11.012719 6.969254 4.765679 5.189723 7.119829 45 H 4.581345 6.841913 5.913982 7.086182 6.709229 46 H 4.597525 5.574533 4.499286 6.023888 3.819654 47 H 2.675549 8.954860 7.709757 9.131218 8.201748 48 H 2.676029 8.049926 6.707743 8.356731 6.084905 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163704 4.706426 2.416179 0.000000 40 H 4.939763 6.139090 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772615 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694186 43 H 6.815407 5.592005 6.667462 8.346796 9.353482 44 H 7.264906 8.338173 3.664635 4.667075 7.150657 45 H 8.008655 6.741328 7.464016 9.318908 11.187808 46 H 5.527963 4.924954 4.392435 6.023759 9.496644 47 H 9.741289 8.536241 8.827633 10.760010 13.291285 48 H 7.847348 7.205681 6.459287 8.091252 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610272 0.000000 44 H 5.812580 4.167134 9.292798 0.000000 45 H 11.663412 9.204531 2.256692 10.073609 0.000000 46 H 8.488642 7.991788 4.794801 7.426595 4.297770 47 H 13.212227 11.095319 4.704870 11.240323 2.452713 48 H 10.531470 10.134439 6.345761 8.960451 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799277193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2336 1687. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2426 661. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000587 -0.000003087 -0.000002050 2 9 0.000000400 -0.000002211 -0.000000481 3 9 -0.000000297 0.000001472 0.000000239 4 8 -0.000000257 0.000001488 0.000000617 5 7 0.000000017 -0.000000905 0.000003022 6 7 0.000000086 -0.000000299 -0.000001434 7 7 -0.000000093 0.000000366 0.000003759 8 7 0.000000075 -0.000001023 0.000005349 9 7 -0.000000357 0.000002219 -0.000000583 10 6 -0.000000056 0.000000116 0.000000180 11 6 0.000000118 -0.000000386 -0.000001590 12 6 0.000000196 -0.000001259 0.000001330 13 6 -0.000000122 0.000000435 0.000000227 14 6 -0.000000140 0.000001069 -0.000002736 15 6 0.000000282 -0.000001000 -0.000001680 16 6 0.000000178 -0.000000675 -0.000000176 17 6 -0.000000343 0.000001989 0.000000566 18 6 0.000000244 -0.000001214 -0.000001613 19 6 0.000000045 -0.000000397 -0.000000137 20 6 -0.000000420 0.000002363 0.000000543 21 6 0.000000243 -0.000001767 0.000003909 22 6 0.000000525 -0.000002769 -0.000001982 23 6 -0.000000176 0.000001144 0.000000292 24 6 0.000000100 -0.000000509 -0.000001411 25 6 -0.000000234 0.000000340 0.000005169 26 6 0.000000333 -0.000001377 -0.000001670 27 6 -0.000000153 0.000001114 -0.000000941 28 6 0.000000170 -0.000000653 -0.000001614 29 6 -0.000000180 0.000001813 -0.000000624 30 6 -0.000000083 0.000000920 -0.000000984 31 6 -0.000000468 0.000001569 -0.000000667 32 1 0.000000277 -0.000001314 -0.000001965 33 1 0.000000223 -0.000001435 0.000001414 34 1 0.000000393 -0.000002403 0.000000997 35 1 -0.000000297 0.000002000 -0.000002383 36 1 -0.000000210 0.000001545 -0.000002728 37 1 -0.000000023 0.000000682 -0.000003977 38 1 -0.000000306 0.000001523 0.000001802 39 1 -0.000000544 0.000002911 0.000000783 40 1 0.000000253 -0.000001332 -0.000000376 41 1 -0.000000651 0.000003551 0.000000838 42 1 0.000000409 -0.000002870 0.000003591 43 1 0.000000720 -0.000003763 -0.000002168 44 1 -0.000000360 0.000001232 0.000006072 45 1 0.000000497 -0.000002644 -0.000002041 46 1 -0.000000310 0.000001793 -0.000000711 47 1 0.000000258 -0.000001406 -0.000001670 48 1 -0.000000549 0.000003045 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000029 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= 5.46D-12 DEPred=-1.64D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.46539719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17384 0.82616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 0.00000 -0.00000 0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 -0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 -0.00000 -0.00000 0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 -0.00000 0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 0.00000 2.12892 A63 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 0.00000 2.12288 A68 2.15801 0.00000 -0.00000 0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.471732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716886 2.570078 2 9 0 -3.569142 -1.124042 1.740377 3 9 0 -7.011477 -1.113603 -1.428638 4 8 0 -0.871651 0.275432 -1.264322 5 7 0 -2.122062 2.042587 0.714921 6 7 0 1.547885 -1.021102 0.236552 7 7 0 -1.813696 2.737681 -0.402166 8 7 0 -3.474235 3.765183 0.724589 9 7 0 8.648125 0.957614 -1.666373 10 6 0 -1.559276 -0.214790 -0.140721 11 6 0 -0.888226 -1.566561 0.262681 12 6 0 -1.431725 0.804093 1.016675 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806525 -2.523766 -0.929614 15 6 0 0.476514 -1.386720 0.873050 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518355 -0.256806 -1.770156 18 6 0 2.650205 -0.972069 1.061019 19 6 0 -5.304777 -1.125909 0.179658 20 6 0 -4.850680 -0.470462 -2.111013 21 6 0 -3.113219 2.666951 1.370241 22 6 0 2.403006 -1.318244 2.367224 23 6 0 -5.723125 -0.901917 -1.123822 24 6 0 3.945437 -0.566071 0.496041 25 6 0 -2.654851 3.758620 -0.352619 26 6 0 5.122846 -0.581243 1.259907 27 6 0 4.015306 -0.150120 -0.842156 28 6 0 6.332346 -0.190445 0.709805 29 6 0 5.219918 0.242409 -1.403880 30 6 0 6.388324 0.225278 -0.629184 31 6 0 7.633871 0.628842 -1.201107 32 1 0 -1.530542 -2.010857 1.029097 33 1 0 -0.372753 1.027411 1.169503 34 1 0 -1.852047 0.410579 1.942022 35 1 0 -0.151251 -2.114469 -1.699836 36 1 0 -1.797565 -2.688152 -1.360245 37 1 0 -0.407134 -3.488998 -0.607514 38 1 0 -1.065083 1.231402 -1.326232 39 1 0 -2.813443 0.072260 -2.525211 40 1 0 -5.990430 -1.464570 0.947124 41 1 0 -5.210739 -0.308480 -3.120712 42 1 0 -3.527639 2.296585 2.297588 43 1 0 3.086167 -1.357594 3.203586 44 1 0 -2.668024 4.520419 -1.120106 45 1 0 5.101845 -0.905915 2.294904 46 1 0 3.106822 -0.138615 -1.433629 47 1 0 7.236278 -0.207010 1.309239 48 1 0 5.262416 0.563526 -2.439276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081771 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334421 8.720327 3.128543 4.804533 7 N 5.937198 4.752367 6.550035 2.773704 1.351343 8 N 7.162659 4.994533 6.399299 4.786185 2.189932 9 N 9.353059 12.853048 15.797772 9.552652 11.083531 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258187 9.978303 4.400788 5.655304 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965120 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143083 5.873800 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637316 11.138140 5.197244 6.608143 25 C 7.079324 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722164 12.439995 6.560459 7.724648 27 C 4.975927 8.071050 11.084322 4.923583 6.700726 28 C 6.078850 9.998657 13.545582 7.484103 8.744339 29 C 6.293703 9.434040 12.306357 6.093257 7.850772 30 C 6.767360 10.324079 13.490233 7.287877 8.805447 31 C 8.192128 11.714624 14.750394 8.513096 10.042313 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279254 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311740 6.348560 3.355605 2.059644 35 H 4.382079 4.949543 6.938154 2.533826 5.195792 36 H 4.783435 3.898561 5.446904 3.106341 5.176052 37 H 3.817931 4.593898 7.066406 3.849430 5.940391 38 H 5.212333 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755504 5.457062 42 H 5.872053 3.465962 6.136063 4.881242 2.131899 43 H 2.446991 6.818260 11.112131 6.188158 6.699278 44 H 8.012791 6.391738 7.120603 4.611688 3.131301 45 H 4.435237 8.691438 12.674403 7.053108 7.960831 46 H 4.906616 7.457471 10.165166 4.003542 6.059301 47 H 6.777928 10.852830 14.536726 8.520239 9.643257 48 H 7.117243 9.915331 12.429103 6.252223 8.164991 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954739 2.254490 0.000000 9 N 7.612480 10.687215 12.670863 0.000000 10 C 3.232170 2.974924 4.500668 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580224 2.428534 3.609047 10.431955 1.547241 13 C 4.673629 3.425574 4.414789 11.831374 1.535104 14 C 3.026746 5.382883 7.028794 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522932 4.316390 4.697885 12.930301 2.577881 17 C 5.502528 3.707319 4.733085 12.227381 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227873 3.868017 20 C 6.837829 4.736625 5.279766 13.581416 3.844575 21 C 6.050858 2.198907 1.324127 12.266706 3.605853 22 C 2.315013 6.473070 7.942383 7.775020 4.817372 23 C 7.398135 5.389907 5.500541 14.501208 4.333159 24 C 2.454108 6.699939 8.594390 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718740 4.127126 26 C 3.744473 7.867234 9.648201 4.833093 6.837163 27 C 2.830263 6.519989 8.595203 4.834193 5.618910 28 C 4.879040 8.727452 10.574320 3.510996 7.937360 29 C 4.215603 7.530043 9.619180 3.511841 6.911011 30 C 5.072752 8.581191 10.565685 2.592061 7.974748 31 C 6.467488 9.712983 11.701921 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958995 2.733403 4.160834 9.456390 2.160460 34 H 4.064219 3.303346 3.920077 11.116356 2.194224 35 H 2.798591 5.290655 7.175679 9.320292 2.832340 36 H 4.064585 5.509796 6.985936 11.067871 2.767949 37 H 3.259610 6.386871 7.987788 10.143533 3.502252 38 H 3.787304 1.919166 4.053385 9.723017 1.934201 39 H 5.276738 3.551237 4.963419 11.527750 2.709451 40 H 7.584706 6.076562 5.807847 15.066010 4.730802 41 H 7.580109 5.311261 5.864854 13.992363 4.714054 42 H 6.404362 3.228132 2.152663 12.874590 4.015819 43 H 3.358992 7.333580 8.684880 7.746745 5.836997 44 H 7.093861 2.103204 2.150176 11.876331 4.960919 45 H 4.108614 8.268899 9.891117 5.633876 7.126041 46 H 2.449199 5.792106 7.950337 5.653489 4.842508 47 H 5.845615 9.669651 11.438322 3.493412 8.914270 48 H 4.844465 7.677769 9.828007 3.495098 7.240484 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573355 7.050611 5.333498 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703784 8.343266 6.612476 4.731475 27 C 5.222221 5.834031 7.068983 5.375118 4.122397 28 C 7.364121 7.833523 9.448040 7.687364 5.979005 29 C 6.584772 7.100629 8.339038 6.647907 5.508027 30 C 7.546806 8.012305 9.451806 7.708006 6.309100 31 C 8.921244 9.334575 10.751227 9.014041 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873539 8.608876 6.922701 4.862770 46 H 4.569125 5.243195 6.226842 4.610560 3.714439 47 H 8.303687 8.731677 10.430341 8.664092 6.875783 48 H 7.047569 7.537439 8.590380 6.974418 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823133 4.539405 4.998126 22 C 6.662064 7.301170 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806375 1.470258 9.272538 9.174832 25 C 4.909013 4.344962 7.247166 5.582476 5.079247 26 C 9.131677 9.162800 2.511226 10.497567 10.528371 27 C 8.125572 7.591351 2.482171 9.426569 8.962049 28 C 10.328411 10.158294 3.780536 11.686692 11.536702 29 C 9.446770 8.760183 3.762194 10.730754 10.120532 30 C 10.475694 9.983813 4.273635 11.798666 11.357600 31 C 11.821382 11.201801 5.702373 13.129900 12.565843 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626012 5.471877 5.749543 34 H 2.893114 4.123379 4.791467 4.169900 5.118118 35 H 4.555170 3.846199 4.095797 5.573919 4.995643 36 H 3.355002 3.006758 5.346973 4.136718 3.847507 37 H 4.532974 4.634490 4.297238 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709091 4.802752 7.097813 4.399694 5.370544 43 H 7.580683 8.340837 2.220200 8.922206 9.592993 44 H 5.795696 4.895662 7.950364 6.365757 5.536676 45 H 9.252856 9.552691 2.745430 10.621697 10.892864 46 H 7.366161 6.634771 2.669534 8.621626 7.993172 47 H 11.257991 11.186925 4.656070 12.625307 12.564317 48 H 9.788210 8.844355 4.629661 11.017194 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076296 8.854080 0.000000 24 C 7.812892 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632909 7.936434 0.000000 26 C 8.854135 3.027681 11.109459 1.403571 9.051366 27 C 7.977873 3.776790 9.771467 1.403093 7.746540 28 C 9.890379 4.411200 12.214858 2.425722 9.873884 29 C 9.111275 4.959017 11.006276 2.426447 8.687974 30 C 10.011932 5.219547 12.173842 2.803580 9.712879 31 C 11.236800 6.624657 13.444647 4.232337 10.787643 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826417 6.132547 4.651827 3.870960 34 H 2.647395 4.612494 5.109530 6.054381 4.137541 35 H 6.407855 4.868180 5.731304 4.899211 6.525042 36 H 6.153343 5.780612 4.319323 6.397742 6.581118 37 H 7.009288 4.632291 5.934587 5.357817 7.592442 38 H 3.677857 5.671855 5.127316 5.626446 3.140401 39 H 4.690078 7.285654 3.373301 7.430874 4.281887 40 H 5.052409 8.513980 2.162603 9.986603 6.332230 41 H 5.781128 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945817 5.172680 8.202879 3.150063 43 H 7.615150 1.080629 9.825361 2.948839 8.472398 44 H 3.136140 8.483325 6.223775 8.498364 1.081456 45 H 9.005979 2.731113 11.351990 2.165336 9.430461 46 H 7.377113 4.041456 8.868290 2.147004 7.039453 47 H 10.741297 5.070965 13.204120 3.408790 10.785287 48 H 9.438648 5.900824 11.160647 3.409767 8.788963 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520991 8.393964 33 H 5.726914 4.968743 6.830289 6.206166 7.042077 34 H 7.078003 6.518578 8.298426 7.825345 8.634185 35 H 6.239148 4.685561 7.179504 5.872982 7.027571 36 H 7.693917 6.363921 8.753234 7.604943 8.719593 37 H 6.520964 5.546272 7.618161 6.798625 7.744324 38 H 6.947248 5.287086 7.803144 6.362812 7.553240 39 H 8.816965 7.036614 9.704628 8.113028 9.396321 40 H 11.152713 10.249100 12.390744 11.580713 12.592612 41 H 11.227075 9.504567 12.162632 10.585349 11.875642 42 H 9.175487 8.528796 10.292020 9.718038 10.544317 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611924 8.158314 10.322184 8.977836 10.035272 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359705 3.254422 0.000000 34 H 9.995476 2.607710 1.779207 0.000000 35 H 8.269378 3.059453 4.260701 4.746757 0.000000 36 H 9.998988 2.497797 4.715414 4.528805 1.776171 37 H 9.053547 2.474964 4.853547 4.877972 1.774253 38 H 8.720696 4.034410 2.598004 3.460426 3.488483 39 H 10.545587 4.314895 4.529922 4.582021 3.542639 40 H 13.950586 4.493968 6.149611 4.651046 6.443972 41 H 13.021039 5.801970 6.602777 6.117936 5.556879 42 H 11.815309 4.914419 3.582832 2.547754 6.843740 43 H 6.635424 5.144819 4.667961 5.394806 5.924296 44 H 11.012719 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914008 7.086204 6.709215 46 H 4.597525 5.574536 4.499261 6.023870 3.819673 47 H 2.675549 8.954858 7.709777 9.131236 8.201739 48 H 2.676028 8.049928 6.707727 8.356718 6.084918 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420319 7.186803 4.508976 5.358832 4.694186 43 H 6.815408 5.592005 6.667460 8.346795 9.353485 44 H 7.264906 8.338173 3.664634 4.667075 7.150659 45 H 8.008642 6.741305 7.464030 9.318912 11.187814 46 H 5.527977 4.924979 4.392410 6.023749 9.496638 47 H 9.741279 8.536224 8.827645 10.760013 13.291290 48 H 7.847359 7.205699 6.459270 8.091244 11.925075 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610275 0.000000 44 H 5.812580 4.167134 9.292796 0.000000 45 H 11.663414 9.204564 2.256695 10.073642 0.000000 46 H 8.488635 7.991761 4.794799 7.426556 4.297770 47 H 13.212229 11.095346 4.704871 11.240351 2.452714 48 H 10.531464 10.134418 6.345758 8.960418 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799247396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2407 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3219 2899. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003079 -0.000002084 2 9 0.000000403 -0.000002211 -0.000000475 3 9 -0.000000274 0.000001478 0.000000249 4 8 -0.000000251 0.000001462 0.000000614 5 7 0.000000064 -0.000000939 0.000003016 6 7 0.000000044 -0.000000266 -0.000001441 7 7 -0.000000133 0.000000407 0.000003744 8 7 0.000000065 -0.000001016 0.000005332 9 7 -0.000000382 0.000002211 -0.000000571 10 6 -0.000000040 0.000000106 0.000000176 11 6 0.000000126 -0.000000371 -0.000001568 12 6 0.000000200 -0.000001293 0.000001359 13 6 -0.000000098 0.000000447 0.000000216 14 6 -0.000000128 0.000001068 -0.000002736 15 6 0.000000261 -0.000001037 -0.000001673 16 6 0.000000148 -0.000000686 -0.000000156 17 6 -0.000000362 0.000001986 0.000000545 18 6 0.000000276 -0.000001223 -0.000001607 19 6 0.000000056 -0.000000397 -0.000000126 20 6 -0.000000419 0.000002362 0.000000556 21 6 0.000000215 -0.000001739 0.000003937 22 6 0.000000516 -0.000002781 -0.000001973 23 6 -0.000000201 0.000001148 0.000000263 24 6 0.000000109 -0.000000504 -0.000001410 25 6 -0.000000210 0.000000339 0.000005170 26 6 0.000000311 -0.000001376 -0.000001661 27 6 -0.000000168 0.000001099 -0.000000938 28 6 0.000000158 -0.000000675 -0.000001495 29 6 -0.000000271 0.000001798 -0.000000688 30 6 -0.000000142 0.000000905 -0.000000961 31 6 -0.000000291 0.000001625 -0.000000747 32 1 0.000000275 -0.000001301 -0.000001975 33 1 0.000000221 -0.000001436 0.000001412 34 1 0.000000398 -0.000002396 0.000000992 35 1 -0.000000297 0.000001998 -0.000002387 36 1 -0.000000209 0.000001545 -0.000002727 37 1 -0.000000025 0.000000686 -0.000003977 38 1 -0.000000320 0.000001524 0.000001807 39 1 -0.000000539 0.000002911 0.000000783 40 1 0.000000248 -0.000001330 -0.000000377 41 1 -0.000000650 0.000003552 0.000000839 42 1 0.000000419 -0.000002872 0.000003596 43 1 0.000000721 -0.000003764 -0.000002167 44 1 -0.000000361 0.000001229 0.000006073 45 1 0.000000505 -0.000002619 -0.000002046 46 1 -0.000000301 0.000001771 -0.000000715 47 1 0.000000275 -0.000001379 -0.000001666 48 1 -0.000000532 0.000003034 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 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 0.000000036 RMS 0.000000009 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= -3.23D-11 DEPred=-8.47D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.48843188D-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: 0.78543 0.21457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.008331D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716877 2.570080 2 9 0 -3.569143 -1.124047 1.740374 3 9 0 -7.011474 -1.113607 -1.428646 4 8 0 -0.871650 0.275439 -1.264317 5 7 0 -2.122067 2.042587 0.714927 6 7 0 1.547886 -1.021101 0.236552 7 7 0 -1.813701 2.737685 -0.402158 8 7 0 -3.474245 3.765180 0.724595 9 7 0 8.648130 0.957598 -1.666379 10 6 0 -1.559276 -0.214787 -0.140719 11 6 0 -0.888224 -1.566558 0.262682 12 6 0 -1.431729 0.804094 1.016679 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806523 -2.523762 -0.929614 15 6 0 0.476515 -1.386716 0.873051 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518353 -0.256803 -1.770156 18 6 0 2.650206 -0.972065 1.061019 19 6 0 -5.304776 -1.125913 0.179653 20 6 0 -4.850677 -0.470461 -2.111016 21 6 0 -3.113228 2.666947 1.370246 22 6 0 2.403007 -1.318236 2.367225 23 6 0 -5.723122 -0.901919 -1.123828 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654858 3.758621 -0.352611 26 6 0 5.122847 -0.581235 1.259908 27 6 0 4.015309 -0.150131 -0.842160 28 6 0 6.332347 -0.190441 0.709804 29 6 0 5.219923 0.242393 -1.403886 30 6 0 6.388327 0.225270 -0.629188 31 6 0 7.633875 0.628830 -1.201112 32 1 0 -1.530540 -2.010855 1.029097 33 1 0 -0.372757 1.027413 1.169510 34 1 0 -1.852051 0.410578 1.942025 35 1 0 -0.151250 -2.114462 -1.699836 36 1 0 -1.797563 -2.688149 -1.360245 37 1 0 -0.407130 -3.488993 -0.607516 38 1 0 -1.065083 1.231408 -1.326226 39 1 0 -2.813441 0.072266 -2.525210 40 1 0 -5.990430 -1.464578 0.947117 41 1 0 -5.210735 -0.308476 -3.120715 42 1 0 -3.527649 2.296577 2.297590 43 1 0 3.086168 -1.357584 3.203587 44 1 0 -2.668031 4.520422 -1.120096 45 1 0 5.101844 -0.905897 2.294908 46 1 0 3.106826 -0.138632 -1.433636 47 1 0 7.236278 -0.207000 1.309240 48 1 0 5.262422 0.563502 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334423 8.720327 3.128543 4.804538 7 N 5.937192 4.752367 6.550037 2.773704 1.351343 8 N 7.162654 4.994532 6.399297 4.786185 2.189932 9 N 9.353059 12.853053 15.797772 9.552654 11.083545 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678125 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400787 5.655308 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836208 6.109231 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143080 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637319 11.138140 5.197244 6.608150 25 C 7.079318 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722166 12.439995 6.560457 7.724650 27 C 4.975927 8.071054 11.084322 4.923586 6.700741 28 C 6.078851 9.998661 13.545582 7.484102 8.744345 29 C 6.293703 9.434045 12.306357 6.093261 7.850789 30 C 6.767360 10.324083 13.490233 7.287879 8.805458 31 C 8.192128 11.714629 14.750393 8.513098 10.042326 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279248 3.895067 7.443584 2.595742 2.072996 34 H 3.419293 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938150 2.533827 5.195793 36 H 4.783437 3.898558 5.446901 3.106343 5.176052 37 H 3.817935 4.593897 7.066405 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872050 3.465961 6.136060 4.881241 2.131899 43 H 2.446991 6.818262 11.112132 6.188155 6.699277 44 H 8.012785 6.391738 7.120603 4.611688 3.131301 45 H 4.435237 8.691439 12.674402 7.053104 7.960829 46 H 4.906616 7.457476 10.165166 4.003548 6.059320 47 H 6.777928 10.852832 14.536725 8.520237 9.643260 48 H 7.117243 9.915337 12.429103 6.252229 8.165012 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687229 12.670882 0.000000 10 C 3.232172 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431966 1.547241 13 C 4.673630 3.425575 4.414787 11.831376 1.535104 14 C 3.026744 5.382884 7.028793 10.102136 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930304 2.577881 17 C 5.502528 3.707320 4.733083 12.227381 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227875 3.868017 20 C 6.837828 4.736625 5.279764 13.581415 3.844575 21 C 6.050863 2.198907 1.324127 12.266724 3.605852 22 C 2.315013 6.473067 7.942382 7.775021 4.817371 23 C 7.398135 5.389908 5.500539 14.501209 4.333159 24 C 2.454107 6.699944 8.594398 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718757 4.127126 26 C 3.744473 7.867235 9.648205 4.833092 6.837164 27 C 2.830262 6.520003 8.595220 4.834193 5.618915 28 C 4.879040 8.727456 10.574328 3.510996 7.937362 29 C 4.215602 7.530059 9.619200 3.511841 6.911016 30 C 5.072752 8.581202 10.565700 2.592061 7.974751 31 C 6.467488 9.712995 11.701938 1.163303 9.292478 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456402 2.160460 34 H 4.064224 3.303346 3.920077 11.116367 2.194224 35 H 2.798590 5.290656 7.175678 9.320287 2.832340 36 H 4.064584 5.509797 6.985934 11.067867 2.767950 37 H 3.259606 6.386872 7.987787 10.143524 3.502252 38 H 3.787305 1.919167 4.053385 9.723023 1.934201 39 H 5.276737 3.551238 4.963417 11.527749 2.709451 40 H 7.584707 6.076563 5.807845 15.066012 4.730802 41 H 7.580108 5.311261 5.864852 13.992361 4.714054 42 H 6.404368 3.228132 2.152663 12.874607 4.015818 43 H 3.358992 7.333576 8.684879 7.746745 5.836996 44 H 7.093865 2.103204 2.150176 11.876347 4.960919 45 H 4.108615 8.268894 9.891115 5.633875 7.126039 46 H 2.449198 5.792126 7.950359 5.653489 4.842515 47 H 5.845615 9.669651 11.438327 3.493412 8.914270 48 H 4.844465 7.677790 9.828032 3.495098 7.240491 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451842 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586224 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573361 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703787 8.343266 6.612476 4.731475 27 C 5.222220 5.834043 7.068985 5.375113 4.122397 28 C 7.364121 7.833527 9.448040 7.687363 5.979005 29 C 6.584771 7.100641 8.339041 6.647901 5.508027 30 C 7.546806 8.012315 9.451808 7.708002 6.309100 31 C 8.921244 9.334585 10.751229 9.014037 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873537 8.608875 6.922704 4.862770 46 H 4.569124 5.243210 6.226846 4.610551 3.714439 47 H 8.303687 8.731680 10.430341 8.664092 6.875783 48 H 7.047569 7.537455 8.590383 6.974410 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309822 6.823138 4.539403 4.998123 22 C 6.662065 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344961 7.247168 5.582476 5.079246 26 C 9.131679 9.162799 2.511226 10.497568 10.528370 27 C 8.125575 7.591352 2.482171 9.426571 8.962049 28 C 10.328413 10.158293 3.780536 11.686693 11.536701 29 C 9.446774 8.760184 3.762194 10.730756 10.120532 30 C 10.475696 9.983813 4.273635 11.798668 11.357599 31 C 11.821385 11.201801 5.702373 13.129901 12.565842 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791471 4.169900 5.118118 35 H 4.555167 3.846196 4.095797 5.573915 4.995640 36 H 3.354999 3.006758 5.346972 4.136715 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709088 4.802749 7.097819 4.399691 5.370541 43 H 7.580684 8.340836 2.220200 8.922207 9.592992 44 H 5.795696 4.895662 7.950366 6.365758 5.536676 45 H 9.252857 9.552689 2.745430 10.621697 10.892862 46 H 7.366165 6.634773 2.669534 8.621628 7.993173 47 H 11.257992 11.186923 4.656070 12.625308 12.564316 48 H 9.788214 8.844356 4.629661 11.017196 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076294 8.854080 0.000000 24 C 7.812901 2.538933 9.809069 0.000000 25 C 2.090476 7.665114 5.632908 7.936441 0.000000 26 C 8.854140 3.027681 11.109459 1.403571 9.051368 27 C 7.977889 3.776790 9.771467 1.403093 7.746557 28 C 9.890387 4.411200 12.214858 2.425722 9.873889 29 C 9.111294 4.959018 11.006276 2.426447 8.687992 30 C 10.011946 5.219547 12.173842 2.803580 9.712892 31 C 11.236816 6.624657 13.444647 4.232337 10.787658 32 H 4.950063 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826415 6.132547 4.651835 3.870960 34 H 2.647395 4.612495 5.109530 6.054388 4.137541 35 H 6.407854 4.868181 5.731300 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632293 5.934586 5.357813 7.592442 38 H 3.677857 5.671852 5.127317 5.626448 3.140401 39 H 4.690076 7.285652 3.373301 7.430873 4.281886 40 H 5.052408 8.513982 2.162603 9.986604 6.332230 41 H 5.781125 9.439606 2.145292 9.847984 5.544023 42 H 1.081150 6.945819 5.172677 8.202889 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472395 44 H 3.136140 8.483322 6.223776 8.498370 1.081456 45 H 9.005977 2.731113 11.351990 2.165336 9.430457 46 H 7.377134 4.041456 8.868291 2.147004 7.039475 47 H 10.741302 5.070965 13.204120 3.408789 10.785289 48 H 9.438671 5.900824 11.160648 3.409767 8.788988 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520990 8.393964 33 H 5.726917 4.968758 6.830295 6.206181 7.042088 34 H 7.078007 6.518589 8.298432 7.825358 8.634194 35 H 6.239148 4.685555 7.179503 5.872976 7.027567 36 H 7.693917 6.363916 8.753233 7.604938 8.719589 37 H 6.520964 5.546262 7.618158 6.798615 7.744317 38 H 6.947247 5.287094 7.803144 6.362820 7.553244 39 H 8.816963 7.036614 9.704626 8.113029 9.396320 40 H 11.152715 10.249102 12.390746 11.580715 12.592614 41 H 11.227073 9.504566 12.162630 10.585347 11.875640 42 H 9.175493 8.528813 10.292029 9.718056 10.544332 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611925 8.158330 10.322188 8.977855 10.035285 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359717 3.254421 0.000000 34 H 9.995486 2.607709 1.779207 0.000000 35 H 8.269374 3.059453 4.260703 4.746757 0.000000 36 H 9.998984 2.497796 4.715414 4.528804 1.776171 37 H 9.053540 2.474964 4.853548 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314896 4.529922 4.582021 3.542637 40 H 13.950588 4.493968 6.149611 4.651046 6.443969 41 H 13.021037 5.801971 6.602777 6.117936 5.556876 42 H 11.815326 4.914417 3.582832 2.547754 6.843739 43 H 6.635424 5.144819 4.667959 5.394807 5.924297 44 H 11.012734 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914006 7.086204 6.709218 46 H 4.597525 5.574535 4.499281 6.023884 3.819664 47 H 2.675549 8.954858 7.709780 9.131240 8.201739 48 H 2.676028 8.049927 6.707746 8.356733 6.084909 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358830 4.694183 43 H 6.815408 5.592007 6.667456 8.346794 9.353487 44 H 7.264907 8.338174 3.664635 4.667074 7.150659 45 H 8.008644 6.741309 7.464025 9.318909 11.187815 46 H 5.527970 4.924965 4.392422 6.023751 9.496641 47 H 9.741279 8.536223 8.827644 10.760011 13.291291 48 H 7.847352 7.205686 6.459281 8.091245 11.925078 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812580 4.167134 9.292792 0.000000 45 H 11.663412 9.204565 2.256695 10.073636 0.000000 46 H 8.488634 7.991781 4.794800 7.426578 4.297770 47 H 13.212226 11.095353 4.704871 11.240352 2.452714 48 H 10.531463 10.134440 6.345759 8.960444 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797959422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1314 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2978. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000605 -0.000003056 -0.000002188 2 9 0.000000410 -0.000002208 -0.000000456 3 9 -0.000000256 0.000001483 0.000000262 4 8 -0.000000282 0.000001449 0.000000611 5 7 0.000000058 -0.000000961 0.000003082 6 7 -0.000000032 -0.000000272 -0.000001483 7 7 -0.000000132 0.000000438 0.000003639 8 7 0.000000083 -0.000001054 0.000005368 9 7 -0.000000399 0.000002209 -0.000000566 10 6 -0.000000011 0.000000066 0.000000193 11 6 0.000000132 -0.000000347 -0.000001546 12 6 0.000000225 -0.000001343 0.000001381 13 6 -0.000000070 0.000000471 0.000000181 14 6 -0.000000114 0.000001070 -0.000002733 15 6 0.000000192 -0.000001084 -0.000001620 16 6 0.000000103 -0.000000700 -0.000000152 17 6 -0.000000363 0.000001985 0.000000545 18 6 0.000000300 -0.000001212 -0.000001572 19 6 0.000000070 -0.000000392 -0.000000117 20 6 -0.000000432 0.000002355 0.000000572 21 6 0.000000154 -0.000001678 0.000003957 22 6 0.000000518 -0.000002817 -0.000001905 23 6 -0.000000219 0.000001152 0.000000236 24 6 0.000000149 -0.000000496 -0.000001411 25 6 -0.000000200 0.000000335 0.000005178 26 6 0.000000348 -0.000001386 -0.000001641 27 6 -0.000000172 0.000001117 -0.000000979 28 6 0.000000159 -0.000000683 -0.000001494 29 6 -0.000000256 0.000001812 -0.000000690 30 6 -0.000000149 0.000000910 -0.000000962 31 6 -0.000000266 0.000001630 -0.000000753 32 1 0.000000281 -0.000001290 -0.000001987 33 1 0.000000212 -0.000001421 0.000001410 34 1 0.000000402 -0.000002388 0.000000979 35 1 -0.000000300 0.000001995 -0.000002387 36 1 -0.000000205 0.000001546 -0.000002727 37 1 -0.000000028 0.000000691 -0.000003978 38 1 -0.000000314 0.000001541 0.000001804 39 1 -0.000000531 0.000002907 0.000000783 40 1 0.000000242 -0.000001327 -0.000000382 41 1 -0.000000648 0.000003551 0.000000834 42 1 0.000000440 -0.000002871 0.000003573 43 1 0.000000733 -0.000003762 -0.000002161 44 1 -0.000000359 0.000001228 0.000006064 45 1 0.000000504 -0.000002631 -0.000002053 46 1 -0.000000315 0.000001780 -0.000000712 47 1 0.000000276 -0.000001388 -0.000001669 48 1 -0.000000539 0.000003047 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000019 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.02579173D-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= 5.38259589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00001 -0.00001 3.13488 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98308 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00001 0.00001 2.12440 D14 -2.07224 0.00000 0.00000 0.00001 0.00001 -2.07224 D15 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D16 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11940 D22 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 0.00000 0.00000 1.24954 D32 -2.98549 0.00000 0.00000 0.00000 0.00000 -2.98549 D33 -2.99048 0.00000 0.00000 0.00000 0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 0.00000 0.00000 -0.82067 D35 1.22749 0.00000 0.00000 0.00000 0.00000 1.22749 D36 1.17589 0.00000 0.00000 0.00000 0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 0.00000 0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 0.00000 0.00000 -0.88932 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 -0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93368 0.00000 0.00000 0.00001 0.00001 1.93369 D64 -1.23942 0.00000 0.00000 0.00001 0.00001 -1.23941 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94253 0.00000 0.00000 0.00001 0.00001 0.94254 D67 -0.10430 0.00000 0.00000 0.00001 0.00001 -0.10429 D68 3.00578 0.00000 0.00000 0.00001 0.00001 3.00580 D69 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13771 0.00000 0.00000 0.00001 0.00001 -3.13770 D87 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00097 D89 -3.06626 0.00000 0.00000 0.00006 0.00006 -3.06620 D90 0.07588 0.00000 0.00000 0.00006 0.00006 0.07594 D91 0.07837 0.00000 0.00000 0.00007 0.00007 0.07844 D92 -3.06267 0.00000 0.00000 0.00007 0.00007 -3.06261 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 0.00000 0.00000 0.00001 0.00001 0.00962 D103 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13252 D105 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00001 -0.00001 3.13420 D112 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.083295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716890 2.570084 2 9 0 -3.569141 -1.124028 1.740384 3 9 0 -7.011479 -1.113606 -1.428629 4 8 0 -0.871650 0.275417 -1.264328 5 7 0 -2.122054 2.042590 0.714903 6 7 0 1.547883 -1.021105 0.236558 7 7 0 -1.813689 2.737674 -0.402191 8 7 0 -3.474221 3.765191 0.724560 9 7 0 8.648115 0.957644 -1.666364 10 6 0 -1.559275 -0.214795 -0.140722 11 6 0 -0.888227 -1.566565 0.262689 12 6 0 -1.431720 0.804096 1.016666 13 6 0 -3.037259 -0.461106 -0.474547 14 6 0 -0.806529 -2.523779 -0.929598 15 6 0 0.476512 -1.386723 0.873057 16 6 0 -3.968857 -0.899532 0.467981 17 6 0 -3.518356 -0.256820 -1.770155 18 6 0 2.650204 -0.972072 1.061022 19 6 0 -5.304777 -1.125903 0.179667 20 6 0 -4.850681 -0.470476 -2.111010 21 6 0 -3.113208 2.666963 1.370221 22 6 0 2.403007 -1.318248 2.367228 23 6 0 -5.723126 -0.901920 -1.123815 24 6 0 3.945435 -0.566071 0.496044 25 6 0 -2.654840 3.758615 -0.352650 26 6 0 5.122856 -0.581308 1.259889 27 6 0 4.015289 -0.150051 -0.842132 28 6 0 6.332354 -0.190502 0.709789 29 6 0 5.219900 0.242486 -1.403854 30 6 0 6.388317 0.225293 -0.629178 31 6 0 7.633862 0.628866 -1.201099 32 1 0 -1.530545 -2.010854 1.029109 33 1 0 -0.372747 1.027412 1.169491 34 1 0 -1.852043 0.410590 1.942016 35 1 0 -0.151254 -2.114488 -1.699823 36 1 0 -1.797569 -2.688166 -1.360229 37 1 0 -0.407140 -3.489009 -0.607492 38 1 0 -1.065079 1.231386 -1.326244 39 1 0 -2.813443 0.072238 -2.525214 40 1 0 -5.990431 -1.464556 0.947136 41 1 0 -5.210740 -0.308501 -3.120710 42 1 0 -3.527626 2.296606 2.297571 43 1 0 3.086169 -1.357592 3.203590 44 1 0 -2.668012 4.520408 -1.120144 45 1 0 5.101865 -0.906041 2.294867 46 1 0 3.106795 -0.138497 -1.433590 47 1 0 7.236295 -0.207117 1.309207 48 1 0 5.262386 0.563660 -2.439234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437962 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615408 4.273546 6.297133 0.000000 5 N 5.081781 3.629482 6.201836 2.933217 0.000000 6 N 2.562413 5.334419 8.720326 3.128540 4.804526 7 N 5.937208 4.752365 6.550034 2.773702 1.351344 8 N 7.162669 4.994534 6.399303 4.786186 2.189932 9 N 9.353057 12.853040 15.797768 9.552643 11.083505 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840940 12 C 3.678138 2.968164 6.386764 2.407511 1.449651 13 C 5.019029 2.372400 4.138896 2.419934 2.919055 14 C 3.914315 4.089026 6.382713 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230222 1.352472 3.591727 3.738193 3.482489 17 C 6.260109 3.616423 3.612843 2.746668 3.662302 18 C 2.538211 6.258185 9.978302 4.400788 5.655302 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405041 4.111290 2.355485 4.135930 4.663334 21 C 5.965130 3.836210 6.109237 4.205344 1.342262 22 C 1.712383 6.008096 10.152978 5.143087 5.873805 23 C 7.497425 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637313 11.138138 5.197241 6.608134 25 C 7.079334 5.390449 6.623939 4.017909 2.090042 26 C 4.703975 8.722169 12.439998 6.560469 7.724673 27 C 4.975926 8.071035 11.084315 4.923560 6.700672 28 C 6.078850 9.998661 13.545584 7.484109 8.744355 29 C 6.293702 9.434026 12.306349 6.093236 7.850719 30 C 6.767359 10.324072 13.490230 7.287870 8.805427 31 C 8.192127 11.714617 14.750390 8.513088 10.042290 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279265 3.895067 7.443584 2.595742 2.072996 34 H 3.419305 2.311739 6.348560 3.355605 2.059645 35 H 4.382076 4.949545 6.938155 2.533826 5.195792 36 H 4.783432 3.898564 5.446905 3.106340 5.176052 37 H 3.817924 4.593900 7.066407 3.849430 5.940391 38 H 5.212340 4.606790 6.392898 0.977305 2.437525 39 H 6.470061 4.494158 4.498025 2.324150 3.854693 40 H 6.937726 2.570573 2.609591 5.841233 5.226695 41 H 8.360622 5.195206 2.598845 4.755504 5.457063 42 H 5.872063 3.465965 6.136069 4.881243 2.131899 43 H 2.446992 6.818261 11.112132 6.188161 6.699283 44 H 8.012801 6.391737 7.120603 4.611687 3.131301 45 H 4.435236 8.691452 12.674408 7.053127 7.960887 46 H 4.906615 7.457447 10.165153 4.003499 6.059210 47 H 6.777927 10.852838 14.536731 8.520252 9.643292 48 H 7.117242 9.915310 12.429092 6.252191 8.164911 6 7 8 9 10 6 N 0.000000 7 N 5.082970 0.000000 8 N 6.954732 2.254490 0.000000 9 N 7.612480 10.687188 12.670827 0.000000 10 C 3.232167 2.974923 4.500669 10.387156 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580218 2.428534 3.609047 10.431937 1.547241 13 C 4.673627 3.425573 4.414791 11.831367 1.535104 14 C 3.026748 5.382881 7.028795 10.102150 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522930 4.316389 4.697887 12.930294 2.577881 17 C 5.502526 3.707318 4.733089 12.227375 2.548493 18 C 1.377410 5.985779 7.750061 6.865667 4.442676 19 C 6.853697 5.239606 5.250776 14.227867 3.868017 20 C 6.837827 4.736624 5.279770 13.581411 3.844575 21 C 6.050851 2.198907 1.324127 12.266675 3.605854 22 C 2.315013 6.473076 7.942387 7.775019 4.817375 23 C 7.398134 5.389906 5.500545 14.501204 4.333159 24 C 2.454108 6.699930 8.594379 5.395639 5.552539 25 C 6.391852 1.323749 1.353444 11.718706 4.127126 26 C 3.744471 7.867262 9.648231 4.833092 6.837172 27 C 2.830265 6.519930 8.595138 4.834193 5.618890 28 C 4.879039 8.727470 10.574339 3.510995 7.937365 29 C 4.215605 7.529984 9.619113 3.511840 6.910992 30 C 5.072752 8.581171 10.565658 2.592061 7.974740 31 C 6.467489 9.712958 11.701889 1.163303 9.292466 32 H 3.329333 4.967626 6.101911 10.939958 2.143632 33 H 2.958987 2.733403 4.160833 9.456368 2.160460 34 H 4.064213 3.303346 3.920077 11.116338 2.194224 35 H 2.798594 5.290653 7.175679 9.320301 2.832340 36 H 4.064587 5.509794 6.985938 11.067880 2.767949 37 H 3.259615 6.386870 7.987789 10.143549 3.502252 38 H 3.787299 1.919165 4.053385 9.723001 1.934201 39 H 5.276736 3.551236 4.963423 11.527744 2.709451 40 H 7.584705 6.076561 5.807849 15.066004 4.730802 41 H 7.580108 5.311260 5.864859 13.992359 4.714054 42 H 6.404355 3.228132 2.152663 12.874559 4.015821 43 H 3.358992 7.333585 8.684884 7.746742 5.836999 44 H 7.093854 2.103204 2.150176 11.876295 4.960919 45 H 4.108610 8.268959 9.891184 5.633876 7.126058 46 H 2.449204 5.792004 7.950231 5.653489 4.842472 47 H 5.845613 9.669689 11.438365 3.493412 8.914281 48 H 4.844469 7.677677 9.827904 3.495098 7.240456 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531171 3.905580 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451836 5.913230 4.280113 2.220856 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909167 2.534299 3.632320 6.128110 5.437429 22 C 3.914456 4.586229 6.197328 4.756416 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941632 5.573347 7.050608 5.333501 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172379 6.703803 8.343272 6.612462 4.731474 27 C 5.222223 5.833989 7.068968 5.375143 4.122399 28 C 7.364119 7.833534 9.448043 7.687355 5.979004 29 C 6.584774 7.100589 8.339024 6.647931 5.508028 30 C 7.546806 8.012291 9.451801 7.708013 6.309100 31 C 8.921245 9.334558 10.751221 9.014050 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172270 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032608 42 H 5.102084 2.874217 3.940821 6.407425 5.623991 43 H 4.948575 5.465058 7.199219 5.796234 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982484 45 H 6.359816 6.873581 8.608889 6.922672 4.862766 46 H 4.569130 5.243125 6.226816 4.610606 3.714442 47 H 8.303684 8.731702 10.430350 8.664075 6.875781 48 H 7.047574 7.537381 8.590358 6.974454 6.138392 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824828 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777044 4.309827 6.823129 4.539408 4.998130 22 C 6.662066 7.301171 1.373723 8.014510 8.566757 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806373 1.470258 9.272536 9.174831 25 C 4.909013 4.344963 7.247163 5.582477 5.079248 26 C 9.131683 9.162805 2.511225 10.497571 10.528375 27 C 8.125559 7.591339 2.482171 9.426558 8.962039 28 C 10.328415 10.158297 3.780535 11.686695 11.536705 29 C 9.446757 8.760170 3.762194 10.730743 10.120523 30 C 10.475688 9.983808 4.273634 11.798662 11.357597 31 C 11.821376 11.201796 5.702372 13.129894 12.565839 32 H 2.737748 3.855373 4.307987 3.968567 4.822490 33 H 4.139714 4.492842 3.626009 5.471877 5.749543 34 H 2.893113 4.123379 4.791464 4.169900 5.118118 35 H 4.555171 3.846199 4.095797 5.573920 4.995644 36 H 3.355004 3.006757 5.346973 4.136720 3.847507 37 H 4.532975 4.634490 4.297239 5.494610 5.578276 38 H 4.023926 2.903512 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709094 4.802756 7.097809 4.399699 5.370549 43 H 7.580684 8.340838 2.220199 8.922207 9.592994 44 H 5.795696 4.895662 7.950362 6.365757 5.536676 45 H 9.252868 9.552702 2.745429 10.621706 10.892872 46 H 7.366139 6.634749 2.669535 8.621608 7.993156 47 H 11.257999 11.186932 4.656070 12.625313 12.564324 48 H 9.788191 8.844336 4.629661 11.017178 10.171101 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 5.076299 8.854081 0.000000 24 C 7.812882 2.538933 9.809067 0.000000 25 C 2.090476 7.665122 5.632909 7.936424 0.000000 26 C 8.854161 3.027682 11.109463 1.403571 9.051396 27 C 7.977815 3.776788 9.771457 1.403093 7.746476 28 C 9.890395 4.411200 12.214861 2.425721 9.873903 29 C 9.111216 4.959015 11.006266 2.426446 8.687907 30 C 10.011909 5.219546 12.173838 2.803579 9.712854 31 C 11.236772 6.624655 13.444643 4.232336 10.787613 32 H 4.950065 4.212256 4.841751 5.688401 6.038218 33 H 3.199772 3.826422 6.132547 4.651819 3.870960 34 H 2.647396 4.612498 5.109530 6.054374 4.137541 35 H 6.407855 4.868178 5.731305 4.899213 6.525041 36 H 6.153346 5.780610 4.319324 6.397744 6.581118 37 H 7.009290 4.632288 5.934587 5.357823 7.592441 38 H 3.677857 5.671860 5.127317 5.626441 3.140400 39 H 4.690082 7.285656 3.373301 7.430872 4.281888 40 H 5.052412 8.513981 2.162603 9.986600 6.332230 41 H 5.781132 9.439608 2.145292 9.847984 5.544025 42 H 1.081150 6.945821 5.172685 8.202869 3.150063 43 H 7.615153 1.080629 9.825363 2.948838 8.472403 44 H 3.136140 8.483331 6.223776 8.498354 1.081456 45 H 9.006040 2.731115 11.351998 2.165335 9.430528 46 H 7.377018 4.041453 8.868274 2.147004 7.039344 47 H 10.741334 5.070966 13.204126 3.408789 10.785331 48 H 9.438559 5.900822 11.160633 3.409767 8.788859 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789066 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809156 6.141694 8.077180 7.520994 8.393965 33 H 5.726937 4.968693 6.830302 6.206119 7.042059 34 H 7.078020 6.518541 8.298436 7.825310 8.634170 35 H 6.239133 4.685588 7.179494 5.873008 7.027578 36 H 7.693904 6.363943 8.753225 7.604965 8.719599 37 H 6.520943 5.546312 7.618147 6.798664 7.744337 38 H 6.947265 5.287047 7.803154 6.362775 7.553227 39 H 8.816970 7.036601 9.704632 8.113016 9.396317 40 H 11.152717 10.249090 12.390746 11.580702 12.592608 41 H 11.227078 9.504559 12.162634 10.585340 11.875639 42 H 9.175511 8.528741 10.292034 9.717981 10.544293 43 H 2.920390 4.323110 4.256625 5.323682 5.300925 44 H 9.611955 8.158247 10.322205 8.977765 10.035246 45 H 1.084930 3.404840 2.130393 3.874737 3.388940 46 H 3.393437 1.084120 3.873114 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359685 3.254422 0.000000 34 H 9.995459 2.607710 1.779207 0.000000 35 H 8.269387 3.059453 4.260700 4.746756 0.000000 36 H 9.998996 2.497797 4.715413 4.528806 1.776171 37 H 9.053562 2.474963 4.853547 4.877972 1.774253 38 H 8.720681 4.034410 2.598004 3.460425 3.488483 39 H 10.545582 4.314893 4.529923 4.582021 3.542638 40 H 13.950581 4.493968 6.149611 4.651045 6.443973 41 H 13.021036 5.801969 6.602777 6.117936 5.556879 42 H 11.815281 4.914421 3.582831 2.547755 6.843741 43 H 6.635421 5.144820 4.667966 5.394810 5.924294 44 H 11.012687 6.969254 4.765678 5.189724 7.119828 45 H 4.581346 6.841902 5.914059 7.086244 6.709185 46 H 4.597525 5.574543 4.499177 6.023810 3.819726 47 H 2.675549 8.954854 7.709806 9.131259 8.201720 48 H 2.676028 8.049934 6.707660 8.356667 6.084958 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163703 4.706424 2.416181 0.000000 40 H 4.939762 6.139090 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420323 7.186805 4.508976 5.358836 4.694190 43 H 6.815407 5.592002 6.667463 8.346797 9.353486 44 H 7.264905 8.338173 3.664633 4.667075 7.150658 45 H 8.008614 6.741258 7.464064 9.318923 11.187822 46 H 5.528018 4.925049 4.392339 6.023726 9.496622 47 H 9.741263 8.536197 8.827667 10.760021 13.291296 48 H 7.847394 7.205757 6.459212 8.091224 11.925060 41 42 43 44 45 41 H 0.000000 42 H 6.243174 0.000000 43 H 10.485040 7.610278 0.000000 44 H 5.812581 4.167134 9.292802 0.000000 45 H 11.663420 9.204623 2.256702 10.073711 0.000000 46 H 8.488620 7.991673 4.794795 7.426443 4.297770 47 H 13.212234 11.095382 4.704872 11.240398 2.452715 48 H 10.531451 10.134335 6.345753 8.960306 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739703 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802440317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1640 1444. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000592 -0.000003094 -0.000001954 2 9 0.000000386 -0.000002209 -0.000000507 3 9 -0.000000279 0.000001477 0.000000245 4 8 -0.000000204 0.000001432 0.000000618 5 7 0.000000150 -0.000000990 0.000002956 6 7 0.000000199 -0.000000203 -0.000001410 7 7 -0.000000208 0.000000388 0.000003946 8 7 -0.000000029 -0.000000934 0.000005273 9 7 -0.000000318 0.000002228 -0.000000601 10 6 -0.000000084 0.000000156 0.000000174 11 6 0.000000064 -0.000000392 -0.000001632 12 6 0.000000153 -0.000001243 0.000001378 13 6 -0.000000109 0.000000419 0.000000250 14 6 -0.000000125 0.000001058 -0.000002752 15 6 0.000000292 -0.000001035 -0.000001711 16 6 0.000000169 -0.000000682 -0.000000152 17 6 -0.000000370 0.000001986 0.000000538 18 6 0.000000256 -0.000001264 -0.000001638 19 6 0.000000079 -0.000000400 -0.000000108 20 6 -0.000000399 0.000002370 0.000000550 21 6 0.000000330 -0.000001807 0.000003888 22 6 0.000000515 -0.000002733 -0.000002087 23 6 -0.000000221 0.000001142 0.000000264 24 6 0.000000053 -0.000000513 -0.000001397 25 6 -0.000000187 0.000000371 0.000005135 26 6 0.000000223 -0.000001381 -0.000001672 27 6 -0.000000167 0.000001078 -0.000000887 28 6 0.000000169 -0.000000684 -0.000001426 29 6 -0.000000336 0.000001780 -0.000000716 30 6 -0.000000096 0.000000924 -0.000001006 31 6 -0.000000355 0.000001604 -0.000000720 32 1 0.000000262 -0.000001297 -0.000001959 33 1 0.000000238 -0.000001462 0.000001414 34 1 0.000000412 -0.000002394 0.000000986 35 1 -0.000000288 0.000002003 -0.000002392 36 1 -0.000000203 0.000001549 -0.000002716 37 1 -0.000000021 0.000000682 -0.000003972 38 1 -0.000000349 0.000001505 0.000001799 39 1 -0.000000539 0.000002918 0.000000786 40 1 0.000000246 -0.000001333 -0.000000373 41 1 -0.000000654 0.000003553 0.000000837 42 1 0.000000414 -0.000002872 0.000003620 43 1 0.000000695 -0.000003765 -0.000002184 44 1 -0.000000370 0.000001247 0.000006074 45 1 0.000000527 -0.000002600 -0.000002057 46 1 -0.000000274 0.000001762 -0.000000705 47 1 0.000000288 -0.000001372 -0.000001661 48 1 -0.000000526 0.000003027 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000034 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= -2.86D-11 DEPred=-7.08D-12 R= 4.04D+00 Trust test= 4.04D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.97613556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32069 0.67931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 -0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 -0.00000 0.00000 1.92304 A58 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 0.00000 2.06910 A61 2.08516 -0.00000 -0.00000 0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 -0.00000 0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 0.00000 2.12288 A68 2.15801 0.00000 -0.00000 0.00000 -0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 0.00000 2.11042 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.485901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716887 2.570079 2 9 0 -3.569142 -1.124038 1.740379 3 9 0 -7.011478 -1.113603 -1.428636 4 8 0 -0.871651 0.275428 -1.264323 5 7 0 -2.122059 2.042588 0.714917 6 7 0 1.547884 -1.021103 0.236554 7 7 0 -1.813694 2.737680 -0.402172 8 7 0 -3.474232 3.765185 0.724582 9 7 0 8.648122 0.957622 -1.666370 10 6 0 -1.559276 -0.214791 -0.140721 11 6 0 -0.888226 -1.566562 0.262683 12 6 0 -1.431723 0.804093 1.016672 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806526 -2.523770 -0.929610 15 6 0 0.476513 -1.386721 0.873052 16 6 0 -3.968857 -0.899535 0.467976 17 6 0 -3.518355 -0.256810 -1.770156 18 6 0 2.650205 -0.972070 1.061020 19 6 0 -5.304777 -1.125907 0.179660 20 6 0 -4.850680 -0.470466 -2.111012 21 6 0 -3.113216 2.666954 1.370236 22 6 0 2.403006 -1.318245 2.367225 23 6 0 -5.723125 -0.901918 -1.123820 24 6 0 3.945436 -0.566071 0.496042 25 6 0 -2.654849 3.758618 -0.352626 26 6 0 5.122848 -0.581258 1.259903 27 6 0 4.015301 -0.150103 -0.842150 28 6 0 6.332348 -0.190458 0.709801 29 6 0 5.219914 0.242428 -1.403874 30 6 0 6.388322 0.225282 -0.629182 31 6 0 7.633868 0.628849 -1.201105 32 1 0 -1.530543 -2.010856 1.029100 33 1 0 -0.372751 1.027411 1.169500 34 1 0 -1.852045 0.410582 1.942021 35 1 0 -0.151252 -2.114474 -1.699833 36 1 0 -1.797566 -2.688156 -1.360241 37 1 0 -0.407135 -3.489001 -0.607509 38 1 0 -1.065082 1.231397 -1.326235 39 1 0 -2.813443 0.072254 -2.525212 40 1 0 -5.990430 -1.464566 0.947128 41 1 0 -5.210739 -0.308485 -3.120712 42 1 0 -3.527635 2.296589 2.297584 43 1 0 3.086168 -1.357594 3.203587 44 1 0 -2.668022 4.520416 -1.120115 45 1 0 5.101850 -0.905945 2.294895 46 1 0 3.106815 -0.138586 -1.433620 47 1 0 7.236282 -0.207035 1.309231 48 1 0 5.262408 0.563559 -2.439265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720326 3.128542 4.804531 7 N 5.937200 4.752366 6.550035 2.773704 1.351343 8 N 7.162661 4.994532 6.399299 4.786186 2.189932 9 N 9.353058 12.853046 15.797771 9.552649 11.083524 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840940 12 C 3.678131 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258186 9.978303 4.400788 5.655303 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836208 6.109234 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143084 5.873801 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138139 5.197243 6.608140 25 C 7.079326 5.390448 6.623938 4.017910 2.090042 26 C 4.703976 8.722165 12.439996 6.560461 7.724653 27 C 4.975926 8.071046 11.084320 4.923577 6.700712 28 C 6.078850 9.998658 13.545582 7.484104 8.744342 29 C 6.293703 9.434036 12.306355 6.093252 7.850759 30 C 6.767359 10.324077 13.490232 7.287875 8.805441 31 C 8.192128 11.714622 14.750392 8.513093 10.042307 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279257 3.895067 7.443584 2.595742 2.072996 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949544 6.938154 2.533826 5.195792 36 H 4.783434 3.898563 5.446905 3.106340 5.176052 37 H 3.817929 4.593899 7.066407 3.849430 5.940391 38 H 5.212335 4.606790 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872055 3.465962 6.136064 4.881242 2.131899 43 H 2.446991 6.818260 11.112131 6.188159 6.699279 44 H 8.012793 6.391737 7.120602 4.611688 3.131302 45 H 4.435236 8.691441 12.674404 7.053112 7.960844 46 H 4.906616 7.457464 10.165163 4.003531 6.059278 47 H 6.777928 10.852832 14.536727 8.520242 9.643265 48 H 7.117243 9.915326 12.429100 6.252215 8.164971 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687208 12.670854 0.000000 10 C 3.232169 2.974924 4.500668 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580222 2.428534 3.609047 10.431950 1.547241 13 C 4.673629 3.425574 4.414789 11.831372 1.535104 14 C 3.026746 5.382883 7.028794 10.102142 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522931 4.316389 4.697884 12.930299 2.577881 17 C 5.502528 3.707319 4.733086 12.227379 2.548493 18 C 1.377410 5.985780 7.750064 6.865667 4.442677 19 C 6.853699 5.239607 5.250772 14.227871 3.868017 20 C 6.837828 4.736625 5.279767 13.581414 3.844575 21 C 6.050856 2.198907 1.324127 12.266698 3.605853 22 C 2.315013 6.473071 7.942384 7.775020 4.817373 23 C 7.398135 5.389906 5.500542 14.501207 4.333159 24 C 2.454108 6.699936 8.594387 5.395639 5.552542 25 C 6.391857 1.323749 1.353444 11.718731 4.127126 26 C 3.744473 7.867240 9.648208 4.833092 6.837165 27 C 2.830263 6.519974 8.595187 4.834193 5.618905 28 C 4.879039 8.727456 10.574324 3.510995 7.937361 29 C 4.215603 7.530028 9.619163 3.511841 6.911006 30 C 5.072752 8.581186 10.565678 2.592061 7.974745 31 C 6.467488 9.712976 11.701913 1.163303 9.292472 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958992 2.733403 4.160834 9.456383 2.160460 34 H 4.064217 3.303346 3.920077 11.116351 2.194224 35 H 2.798592 5.290655 7.175679 9.320294 2.832340 36 H 4.064586 5.509796 6.985936 11.067873 2.767949 37 H 3.259611 6.386871 7.987788 10.143537 3.502252 38 H 3.787302 1.919166 4.053385 9.723013 1.934201 39 H 5.276737 3.551238 4.963420 11.527748 2.709451 40 H 7.584706 6.076561 5.807846 15.066008 4.730802 41 H 7.580109 5.311261 5.864856 13.992362 4.714054 42 H 6.404360 3.228132 2.152663 12.874581 4.015819 43 H 3.358992 7.333581 8.684881 7.746744 5.836997 44 H 7.093860 2.103204 2.150176 11.876322 4.960919 45 H 4.108613 8.268913 9.891133 5.633876 7.126045 46 H 2.449200 5.792081 7.950311 5.653489 4.842499 47 H 5.845614 9.669659 11.438332 3.493412 8.914272 48 H 4.844466 7.677746 9.827981 3.495098 7.240477 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439256 4.407497 2.451854 4.839293 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941632 5.573352 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703788 8.343267 6.612473 4.731475 27 C 5.222221 5.834020 7.068979 5.375124 4.122398 28 C 7.364120 7.833524 9.448040 7.687362 5.979005 29 C 6.584772 7.100618 8.339035 6.647913 5.508027 30 C 7.546806 8.012301 9.451805 7.708007 6.309100 31 C 8.921244 9.334570 10.751225 9.014043 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465055 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359820 6.873548 8.608879 6.922694 4.862769 46 H 4.569126 5.243177 6.226835 4.610571 3.714440 47 H 8.303686 8.731683 10.430343 8.664088 6.875782 48 H 7.047570 7.537424 8.590374 6.974426 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309825 6.823132 4.539405 4.998127 22 C 6.662064 7.301170 1.373723 8.014509 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806374 1.470258 9.272538 9.174832 25 C 4.909012 4.344962 7.247165 5.582475 5.079247 26 C 9.131679 9.162801 2.511226 10.497568 10.528372 27 C 8.125569 7.591348 2.482171 9.426566 8.962046 28 C 10.328412 10.158294 3.780536 11.686693 11.536703 29 C 9.446767 8.760179 3.762194 10.730751 10.120530 30 C 10.475692 9.983811 4.273635 11.798665 11.357599 31 C 11.821380 11.201799 5.702372 13.129898 12.565842 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791465 4.169901 5.118118 35 H 4.555170 3.846199 4.095797 5.573919 4.995644 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532975 4.634490 4.297239 5.494610 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709091 4.802753 7.097811 4.399694 5.370545 43 H 7.580683 8.340837 2.220200 8.922206 9.592993 44 H 5.795695 4.895662 7.950364 6.365756 5.536676 45 H 9.252859 9.552694 2.745430 10.621699 10.892865 46 H 7.366155 6.634766 2.669534 8.621621 7.993168 47 H 11.257993 11.186926 4.656070 12.625308 12.564319 48 H 9.788205 8.844350 4.629661 11.017190 10.171112 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076296 8.854080 0.000000 24 C 7.812889 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632908 7.936432 0.000000 26 C 8.854141 3.027681 11.109460 1.403571 9.051373 27 C 7.977858 3.776789 9.771464 1.403093 7.746524 28 C 9.890382 4.411200 12.214859 2.425722 9.873888 29 C 9.111260 4.959017 11.006273 2.426446 8.687957 30 C 10.011926 5.219547 12.173840 2.803580 9.712872 31 C 11.236792 6.624656 13.444646 4.232337 10.787635 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826418 6.132547 4.651824 3.870960 34 H 2.647395 4.612494 5.109530 6.054378 4.137541 35 H 6.407855 4.868180 5.731304 4.899212 6.525042 36 H 6.153344 5.780611 4.319323 6.397742 6.581118 37 H 7.009288 4.632291 5.934587 5.357819 7.592442 38 H 3.677857 5.671857 5.127316 5.626445 3.140401 39 H 4.690080 7.285655 3.373301 7.430874 4.281888 40 H 5.052409 8.513980 2.162603 9.986602 6.332228 41 H 5.781129 9.439607 2.145292 9.847985 5.544024 42 H 1.081150 6.945818 5.172681 8.202876 3.150063 43 H 7.615150 1.080629 9.825362 2.948838 8.472399 44 H 3.136140 8.483326 6.223775 8.498361 1.081456 45 H 9.005993 2.731113 11.351992 2.165336 9.430477 46 H 7.377089 4.041455 8.868286 2.147004 7.039426 47 H 10.741305 5.070965 13.204121 3.408789 10.785297 48 H 9.438626 5.900823 11.160643 3.409767 8.788938 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077181 7.520991 8.393964 33 H 5.726919 4.968730 6.830291 6.206154 7.042071 34 H 7.078006 6.518568 8.298428 7.825336 8.634180 35 H 6.239144 4.685567 7.179501 5.872989 7.027573 36 H 7.693914 6.363926 8.753232 7.604949 8.719594 37 H 6.520960 5.546282 7.618158 6.798635 7.744327 38 H 6.947252 5.287076 7.803146 6.362803 7.553236 39 H 8.816966 7.036611 9.704629 8.113025 9.396320 40 H 11.152714 10.249097 12.390744 11.580710 12.592611 41 H 11.227075 9.504565 12.162632 10.585346 11.875641 42 H 9.175492 8.528782 10.292022 9.718023 10.544310 43 H 2.920389 4.323113 4.256625 5.323686 5.300928 44 H 9.611931 8.158298 10.322189 8.977818 10.035265 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359699 3.254422 0.000000 34 H 9.995470 2.607710 1.779207 0.000000 35 H 8.269380 3.059453 4.260701 4.746757 0.000000 36 H 9.998990 2.497797 4.715414 4.528806 1.776171 37 H 9.053551 2.474964 4.853547 4.877972 1.774253 38 H 8.720692 4.034410 2.598004 3.460426 3.488483 39 H 10.545586 4.314894 4.529922 4.582021 3.542638 40 H 13.950584 4.493968 6.149611 4.651046 6.443973 41 H 13.021038 5.801969 6.602777 6.117936 5.556879 42 H 11.815301 4.914419 3.582832 2.547754 6.843740 43 H 6.635423 5.144819 4.667962 5.394806 5.924296 44 H 11.012711 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841908 5.914020 7.086213 6.709208 46 H 4.597525 5.574538 4.499240 6.023855 3.819686 47 H 2.675549 8.954857 7.709783 9.131240 8.201734 48 H 2.676028 8.049929 6.707709 8.356705 6.084927 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939761 6.139089 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694185 43 H 6.815407 5.592004 6.667461 8.346796 9.353485 44 H 7.264906 8.338173 3.664634 4.667075 7.150657 45 H 8.008635 6.741294 7.464038 9.318915 11.187816 46 H 5.527987 4.924996 4.392392 6.023743 9.496634 47 H 9.741275 8.536218 8.827650 10.760015 13.291291 48 H 7.847368 7.205713 6.459255 8.091239 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610275 0.000000 44 H 5.812580 4.167134 9.292798 0.000000 45 H 11.663415 9.204577 2.256697 10.073658 0.000000 46 H 8.488631 7.991739 4.794798 7.426529 4.297770 47 H 13.212230 11.095354 4.704871 11.240362 2.452714 48 H 10.531460 10.134397 6.345757 8.960390 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800489902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3497 3067. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000003086 -0.000002055 2 9 0.000000398 -0.000002210 -0.000000487 3 9 -0.000000271 0.000001478 0.000000252 4 8 -0.000000263 0.000001474 0.000000617 5 7 0.000000162 -0.000000937 0.000002898 6 7 0.000000126 -0.000000265 -0.000001402 7 7 -0.000000211 0.000000390 0.000003845 8 7 0.000000029 -0.000000905 0.000005275 9 7 -0.000000363 0.000002225 -0.000000580 10 6 -0.000000022 0.000000115 0.000000183 11 6 0.000000099 -0.000000375 -0.000001573 12 6 0.000000177 -0.000001239 0.000001362 13 6 -0.000000085 0.000000445 0.000000206 14 6 -0.000000130 0.000001055 -0.000002733 15 6 0.000000248 -0.000001033 -0.000001690 16 6 0.000000141 -0.000000700 -0.000000115 17 6 -0.000000382 0.000001989 0.000000519 18 6 0.000000257 -0.000001218 -0.000001621 19 6 0.000000053 -0.000000394 -0.000000132 20 6 -0.000000425 0.000002356 0.000000572 21 6 0.000000246 -0.000001811 0.000003958 22 6 0.000000548 -0.000002762 -0.000002034 23 6 -0.000000194 0.000001155 0.000000237 24 6 0.000000090 -0.000000513 -0.000001407 25 6 -0.000000166 0.000000283 0.000005167 26 6 0.000000261 -0.000001389 -0.000001691 27 6 -0.000000174 0.000001096 -0.000000886 28 6 0.000000155 -0.000000709 -0.000001441 29 6 -0.000000343 0.000001806 -0.000000706 30 6 -0.000000138 0.000000904 -0.000000962 31 6 -0.000000255 0.000001631 -0.000000764 32 1 0.000000274 -0.000001304 -0.000001971 33 1 0.000000216 -0.000001443 0.000001413 34 1 0.000000395 -0.000002407 0.000001001 35 1 -0.000000288 0.000002006 -0.000002395 36 1 -0.000000213 0.000001547 -0.000002727 37 1 -0.000000024 0.000000686 -0.000003976 38 1 -0.000000315 0.000001518 0.000001802 39 1 -0.000000534 0.000002910 0.000000791 40 1 0.000000248 -0.000001331 -0.000000372 41 1 -0.000000646 0.000003551 0.000000845 42 1 0.000000397 -0.000002881 0.000003634 43 1 0.000000714 -0.000003764 -0.000002169 44 1 -0.000000369 0.000001235 0.000006080 45 1 0.000000516 -0.000002623 -0.000002051 46 1 -0.000000284 0.000001780 -0.000000711 47 1 0.000000289 -0.000001384 -0.000001669 48 1 -0.000000526 0.000003045 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000014 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= 2.77D-11 DEPred=-1.49D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.45054305D-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: 0.71657 0.28343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 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0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.382340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716876 2.570084 2 9 0 -3.569143 -1.124039 1.740378 3 9 0 -7.011475 -1.113610 -1.428642 4 8 0 -0.871650 0.275431 -1.264320 5 7 0 -2.122064 2.042589 0.714918 6 7 0 1.547885 -1.021101 0.236555 7 7 0 -1.813697 2.737682 -0.402170 8 7 0 -3.474240 3.765184 0.724580 9 7 0 8.648125 0.957612 -1.666376 10 6 0 -1.559276 -0.214789 -0.140719 11 6 0 -0.888225 -1.566559 0.262686 12 6 0 -1.431727 0.804096 1.016675 13 6 0 -3.037258 -0.461102 -0.474548 14 6 0 -0.806524 -2.523768 -0.929606 15 6 0 0.476514 -1.386716 0.873055 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518353 -0.256810 -1.770156 18 6 0 2.650206 -0.972066 1.061021 19 6 0 -5.304776 -1.125911 0.179657 20 6 0 -4.850677 -0.470468 -2.111015 21 6 0 -3.113224 2.666953 1.370235 22 6 0 2.403007 -1.318235 2.367227 23 6 0 -5.723123 -0.901922 -1.123825 24 6 0 3.945438 -0.566071 0.496042 25 6 0 -2.654854 3.758619 -0.352626 26 6 0 5.122852 -0.581271 1.259898 27 6 0 4.015301 -0.150093 -0.842148 28 6 0 6.332352 -0.190474 0.709795 29 6 0 5.219913 0.242435 -1.403872 30 6 0 6.388324 0.225277 -0.629185 31 6 0 7.633871 0.628841 -1.201109 32 1 0 -1.530542 -2.010853 1.029104 33 1 0 -0.372755 1.027415 1.169504 34 1 0 -1.852050 0.410584 1.942023 35 1 0 -0.151251 -2.114471 -1.699829 36 1 0 -1.797564 -2.688156 -1.360237 37 1 0 -0.407132 -3.488998 -0.607504 38 1 0 -1.065082 1.231400 -1.326232 39 1 0 -2.813440 0.072255 -2.525211 40 1 0 -5.990430 -1.464571 0.947123 41 1 0 -5.210735 -0.308488 -3.120715 42 1 0 -3.527645 2.296588 2.297581 43 1 0 3.086169 -1.357580 3.203590 44 1 0 -2.668026 4.520417 -1.120115 45 1 0 5.101856 -0.905967 2.294888 46 1 0 3.106812 -0.138567 -1.433614 47 1 0 7.236288 -0.207061 1.309222 48 1 0 5.262406 0.563574 -2.439262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081770 3.629483 6.201837 2.933217 0.000000 6 N 2.562413 5.334423 8.720326 3.128542 4.804535 7 N 5.937196 4.752367 6.550037 2.773704 1.351343 8 N 7.162658 4.994533 6.399299 4.786185 2.189932 9 N 9.353058 12.853050 15.797770 9.552650 11.083533 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838518 3.024674 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258189 9.978303 4.400787 5.655307 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965120 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143081 5.873801 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637318 11.138139 5.197243 6.608146 25 C 7.079322 5.390449 6.623939 4.017910 2.090042 26 C 4.703975 8.722170 12.439997 6.560463 7.724666 27 C 4.975926 8.071047 11.084318 4.923574 6.700713 28 C 6.078850 9.998663 13.545583 7.484106 8.744356 29 C 6.293703 9.434038 12.306353 6.093250 7.850761 30 C 6.767359 10.324080 13.490232 7.287876 8.805450 31 C 8.192128 11.714626 14.750391 8.513094 10.042316 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279252 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949542 6.938150 2.533827 5.195792 36 H 4.783436 3.898559 5.446901 3.106343 5.176052 37 H 3.817932 4.593897 7.066405 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457062 42 H 5.872054 3.465961 6.136062 4.881242 2.131899 43 H 2.446991 6.818263 11.112133 6.188155 6.699278 44 H 8.012789 6.391738 7.120604 4.611688 3.131301 45 H 4.435236 8.691448 12.674406 7.053115 7.960861 46 H 4.906615 7.457464 10.165159 4.003525 6.059272 47 H 6.777927 10.852838 14.536728 8.520245 9.643282 48 H 7.117243 9.915326 12.429097 6.252212 8.164970 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954742 2.254490 0.000000 9 N 7.612480 10.687216 12.670866 0.000000 10 C 3.232171 2.974924 4.500668 10.387164 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580227 2.428534 3.609047 10.431958 1.547241 13 C 4.673629 3.425574 4.414788 11.831373 1.535104 14 C 3.026744 5.382883 7.028794 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522932 4.316391 4.697884 12.930301 2.577881 17 C 5.502527 3.707320 4.733085 12.227378 2.548493 18 C 1.377410 5.985782 7.750068 6.865667 4.442678 19 C 6.853699 5.239609 5.250772 14.227872 3.868017 20 C 6.837828 4.736626 5.279766 13.581413 3.844575 21 C 6.050861 2.198907 1.324127 12.266710 3.605853 22 C 2.315013 6.473069 7.942384 7.775020 4.817372 23 C 7.398135 5.389908 5.500541 14.501206 4.333159 24 C 2.454107 6.699941 8.594394 5.395639 5.552543 25 C 6.391860 1.323749 1.353444 11.718742 4.127126 26 C 3.744472 7.867251 9.648224 4.833092 6.837169 27 C 2.830264 6.519972 8.595187 4.834193 5.618905 28 C 4.879039 8.727467 10.574341 3.510996 7.937365 29 C 4.215603 7.530029 9.619166 3.511841 6.911007 30 C 5.072752 8.581193 10.565689 2.592061 7.974748 31 C 6.467488 9.712984 11.701925 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958999 2.733402 4.160834 9.456393 2.160460 34 H 4.064222 3.303346 3.920077 11.116359 2.194224 35 H 2.798591 5.290655 7.175678 9.320292 2.832340 36 H 4.064585 5.509797 6.985935 11.067871 2.767950 37 H 3.259608 6.386872 7.987788 10.143531 3.502252 38 H 3.787303 1.919166 4.053385 9.723017 1.934201 39 H 5.276736 3.551238 4.963419 11.527746 2.709451 40 H 7.584707 6.076563 5.807846 15.066010 4.730802 41 H 7.580108 5.311262 5.864854 13.992359 4.714054 42 H 6.404366 3.228132 2.152663 12.874594 4.015818 43 H 3.358992 7.333577 8.684880 7.746743 5.836996 44 H 7.093863 2.103204 2.150176 11.876331 4.960919 45 H 4.108612 8.268928 9.891154 5.633876 7.126049 46 H 2.449201 5.792072 7.950303 5.653489 4.842496 47 H 5.845614 9.669675 11.438354 3.493412 8.914277 48 H 4.844467 7.677742 9.827979 3.495098 7.240476 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451842 5.913231 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839291 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437430 22 C 3.914456 4.586226 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573358 7.050611 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172380 6.703798 8.343270 6.612468 4.731474 27 C 5.222222 5.834022 7.068978 5.375125 4.122398 28 C 7.364120 7.833535 9.448043 7.687357 5.979004 29 C 6.584772 7.100621 8.339034 6.647913 5.508027 30 C 7.546806 8.012308 9.451806 7.708005 6.309100 31 C 8.921244 9.334578 10.751226 9.014040 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940816 6.407422 5.623993 43 H 4.948575 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359819 6.873561 8.608882 6.922687 4.862768 46 H 4.569127 5.243173 6.226832 4.610576 3.714440 47 H 8.303685 8.731696 10.430347 8.664082 6.875782 48 H 7.047571 7.537425 8.590372 6.974429 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309823 6.823137 4.539405 4.998125 22 C 6.662066 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806374 1.470258 9.272539 9.174831 25 C 4.909013 4.344962 7.247168 5.582477 5.079247 26 C 9.131682 9.162802 2.511225 10.497571 10.528372 27 C 8.125568 7.591346 2.482171 9.426565 8.962044 28 C 10.328415 10.158295 3.780535 11.686695 11.536703 29 C 9.446767 8.760177 3.762194 10.730751 10.120527 30 C 10.475694 9.983811 4.273634 11.798666 11.357598 31 C 11.821382 11.201799 5.702372 13.129899 12.565840 32 H 2.737749 3.855375 4.307987 3.968568 4.822492 33 H 4.139715 4.492841 3.626015 5.471877 5.749543 34 H 2.893114 4.123379 4.791471 4.169900 5.118118 35 H 4.555168 3.846196 4.095796 5.573916 4.995640 36 H 3.355000 3.006757 5.346972 4.136715 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709089 4.802751 7.097818 4.399693 5.370543 43 H 7.580685 8.340836 2.220199 8.922208 9.592993 44 H 5.795696 4.895662 7.950365 6.365758 5.536676 45 H 9.252863 9.552695 2.745429 10.621702 10.892867 46 H 7.366153 6.634761 2.669534 8.621619 7.993164 47 H 11.257997 11.186928 4.656070 12.625312 12.564320 48 H 9.788204 8.844347 4.629661 11.017188 10.171108 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076295 8.854081 0.000000 24 C 7.812897 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632909 7.936437 0.000000 26 C 8.854156 3.027681 11.109461 1.403571 9.051386 27 C 7.977860 3.776789 9.771462 1.403093 7.746523 28 C 9.890398 4.411200 12.214860 2.425722 9.873902 29 C 9.111264 4.959016 11.006271 2.426446 8.687958 30 C 10.011936 5.219547 12.173840 2.803580 9.712881 31 C 11.236804 6.624656 13.444645 4.232337 10.787645 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826417 6.132547 4.651832 3.870960 34 H 2.647395 4.612497 5.109530 6.054385 4.137541 35 H 6.407854 4.868180 5.731301 4.899210 6.525042 36 H 6.153342 5.780612 4.319321 6.397741 6.581119 37 H 7.009288 4.632291 5.934586 5.357815 7.592442 38 H 3.677857 5.671854 5.127317 5.626446 3.140401 39 H 4.690078 7.285653 3.373301 7.430872 4.281887 40 H 5.052409 8.513983 2.162603 9.986604 6.332230 41 H 5.781127 9.439606 2.145292 9.847983 5.544024 42 H 1.081150 6.945821 5.172679 8.202885 3.150063 43 H 7.615151 1.080629 9.825363 2.948838 8.472396 44 H 3.136140 8.483324 6.223776 8.498366 1.081456 45 H 9.006013 2.731114 11.351994 2.165336 9.430495 46 H 7.377083 4.041455 8.868282 2.147004 7.039417 47 H 10.741325 5.070965 13.204123 3.408789 10.785316 48 H 9.438625 5.900823 11.160641 3.409767 8.788934 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141692 8.077180 7.520992 8.393964 33 H 5.726931 4.968732 6.830304 6.206158 7.042081 34 H 7.078018 6.518571 8.298439 7.825340 8.634188 35 H 6.239139 4.685569 7.179497 5.872989 7.027570 36 H 7.693909 6.363928 8.753227 7.604949 8.719592 37 H 6.520950 5.546283 7.618149 6.798634 7.744322 38 H 6.947257 5.287074 7.803151 6.362801 7.553239 39 H 8.816966 7.036607 9.704628 8.113022 9.396318 40 H 11.152717 10.249097 12.390747 11.580710 12.592612 41 H 11.227075 9.504562 12.162631 10.585343 11.875639 42 H 9.175509 8.528785 10.292040 9.718028 10.544322 43 H 2.920389 4.323112 4.256625 5.323685 5.300927 44 H 9.611944 8.158295 10.322203 8.977818 10.035273 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359709 3.254421 0.000000 34 H 9.995479 2.607709 1.779207 0.000000 35 H 8.269378 3.059453 4.260703 4.746757 0.000000 36 H 9.998988 2.497796 4.715414 4.528805 1.776171 37 H 9.053546 2.474964 4.853548 4.877972 1.774253 38 H 8.720695 4.034410 2.598004 3.460426 3.488484 39 H 10.545584 4.314895 4.529922 4.582021 3.542637 40 H 13.950586 4.493968 6.149611 4.651046 6.443969 41 H 13.021036 5.801971 6.602777 6.117936 5.556875 42 H 11.815314 4.914418 3.582832 2.547754 6.843739 43 H 6.635423 5.144820 4.667960 5.394808 5.924297 44 H 11.012720 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841906 5.914035 7.086228 6.709201 46 H 4.597525 5.574539 4.499236 6.023853 3.819692 47 H 2.675549 8.954855 7.709798 9.131254 8.201728 48 H 2.676028 8.049930 6.707711 8.356706 6.084930 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939756 6.139087 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420317 7.186802 4.508976 5.358831 4.694184 43 H 6.815408 5.592006 6.667457 8.346794 9.353488 44 H 7.264907 8.338174 3.664634 4.667075 7.150659 45 H 8.008628 6.741281 7.464045 9.318915 11.187820 46 H 5.527992 4.925003 4.392385 6.023738 9.496632 47 H 9.741269 8.536206 8.827657 10.760015 13.291295 48 H 7.847370 7.205716 6.459252 8.091235 11.925070 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812581 4.167134 9.292794 0.000000 45 H 11.663415 9.204599 2.256698 10.073676 0.000000 46 H 8.488626 7.991734 4.794797 7.426517 4.297770 47 H 13.212230 11.095376 4.704871 11.240380 2.452715 48 H 10.531455 10.134397 6.345756 8.960385 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799450652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003066 -0.000002163 2 9 0.000000415 -0.000002212 -0.000000453 3 9 -0.000000240 0.000001484 0.000000269 4 8 -0.000000296 0.000001462 0.000000609 5 7 0.000000217 -0.000000911 0.000002827 6 7 0.000000027 -0.000000267 -0.000001438 7 7 -0.000000271 0.000000425 0.000003829 8 7 0.000000003 -0.000000859 0.000005273 9 7 -0.000000339 0.000002227 -0.000000593 10 6 0.000000018 0.000000087 0.000000209 11 6 0.000000125 -0.000000341 -0.000001534 12 6 0.000000178 -0.000001261 0.000001401 13 6 -0.000000049 0.000000469 0.000000158 14 6 -0.000000112 0.000001060 -0.000002732 15 6 0.000000173 -0.000001087 -0.000001648 16 6 0.000000089 -0.000000711 -0.000000116 17 6 -0.000000396 0.000001987 0.000000512 18 6 0.000000287 -0.000001208 -0.000001589 19 6 0.000000054 -0.000000393 -0.000000133 20 6 -0.000000437 0.000002349 0.000000598 21 6 0.000000205 -0.000001848 0.000004048 22 6 0.000000547 -0.000002800 -0.000001958 23 6 -0.000000210 0.000001163 0.000000204 24 6 0.000000105 -0.000000499 -0.000001424 25 6 -0.000000078 0.000000217 0.000005138 26 6 0.000000346 -0.000001367 -0.000001667 27 6 -0.000000143 0.000001104 -0.000000957 28 6 0.000000177 -0.000000654 -0.000001532 29 6 -0.000000241 0.000001793 -0.000000668 30 6 -0.000000095 0.000000921 -0.000000975 31 6 -0.000000430 0.000001579 -0.000000681 32 1 0.000000280 -0.000001293 -0.000001985 33 1 0.000000195 -0.000001437 0.000001409 34 1 0.000000404 -0.000002401 0.000000985 35 1 -0.000000295 0.000002001 -0.000002393 36 1 -0.000000214 0.000001547 -0.000002730 37 1 -0.000000028 0.000000690 -0.000003977 38 1 -0.000000308 0.000001527 0.000001806 39 1 -0.000000529 0.000002907 0.000000791 40 1 0.000000244 -0.000001329 -0.000000378 41 1 -0.000000643 0.000003552 0.000000844 42 1 0.000000397 -0.000002879 0.000003639 43 1 0.000000729 -0.000003765 -0.000002157 44 1 -0.000000376 0.000001238 0.000006078 45 1 0.000000507 -0.000002613 -0.000002034 46 1 -0.000000300 0.000001762 -0.000000719 47 1 0.000000256 -0.000001370 -0.000001669 48 1 -0.000000535 0.000003022 -0.000000325 ------------------------------------------------------------------- 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 0.000000139 RMS 0.000000025 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 DE= 1.86D-11 DEPred=-1.38D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.48197021D-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: 0.31423 0.68577 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 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 -0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 -0.00000 0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 0.00000 2.11058 A50 2.12380 -0.00000 -0.00000 0.00000 -0.00000 2.12380 A51 2.06671 0.00000 -0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 0.00000 2.09519 A54 1.92737 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0.00000 2.11042 A73 2.07346 0.00000 -0.00000 0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 -0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 0.00000 2.09656 A84 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 -0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 -0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 0.00000 3.13489 D5 -2.80169 0.00000 -0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 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-0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12469 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 -0.00000 0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 -0.00000 0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 0.00000 2.16047 D54 1.12735 -0.00000 0.00000 -0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 -0.00000 0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 0.00000 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0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 0.00000 -0.00000 -0.00000 -0.00000 0.00096 D86 -3.13770 0.00000 -0.00000 0.00000 -0.00000 -3.13771 D87 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D89 -3.06623 -0.00000 -0.00001 -0.00000 -0.00001 -3.06624 D90 0.07591 -0.00000 -0.00001 -0.00000 -0.00001 0.07590 D91 0.07841 -0.00000 -0.00001 -0.00000 -0.00001 0.07840 D92 -3.06264 -0.00000 -0.00001 0.00000 -0.00001 -3.06265 D93 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D94 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 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D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 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=-2.437374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716884 2.570081 2 9 0 -3.569143 -1.124039 1.740378 3 9 0 -7.011477 -1.113605 -1.428638 4 8 0 -0.871650 0.275429 -1.264322 5 7 0 -2.122060 2.042588 0.714917 6 7 0 1.547885 -1.021103 0.236554 7 7 0 -1.813694 2.737680 -0.402172 8 7 0 -3.474233 3.765185 0.724581 9 7 0 8.648122 0.957620 -1.666372 10 6 0 -1.559276 -0.214791 -0.140720 11 6 0 -0.888226 -1.566562 0.262684 12 6 0 -1.431725 0.804094 1.016674 13 6 0 -3.037259 -0.461103 -0.474548 14 6 0 -0.806526 -2.523769 -0.929608 15 6 0 0.476513 -1.386720 0.873053 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518354 -0.256810 -1.770156 18 6 0 2.650205 -0.972069 1.061020 19 6 0 -5.304777 -1.125908 0.179659 20 6 0 -4.850679 -0.470466 -2.111013 21 6 0 -3.113218 2.666954 1.370235 22 6 0 2.403007 -1.318243 2.367226 23 6 0 -5.723124 -0.901919 -1.123822 24 6 0 3.945437 -0.566071 0.496042 25 6 0 -2.654849 3.758619 -0.352627 26 6 0 5.122850 -0.581263 1.259901 27 6 0 4.015301 -0.150100 -0.842149 28 6 0 6.332349 -0.190463 0.709799 29 6 0 5.219913 0.242430 -1.403873 30 6 0 6.388322 0.225281 -0.629183 31 6 0 7.633868 0.628847 -1.201107 32 1 0 -1.530543 -2.010855 1.029102 33 1 0 -0.372752 1.027411 1.169502 34 1 0 -1.852047 0.410583 1.942022 35 1 0 -0.151252 -2.114473 -1.699831 36 1 0 -1.797566 -2.688156 -1.360239 37 1 0 -0.407135 -3.489001 -0.607507 38 1 0 -1.065081 1.231398 -1.326234 39 1 0 -2.813442 0.072254 -2.525211 40 1 0 -5.990431 -1.464568 0.947126 41 1 0 -5.210737 -0.308486 -3.120713 42 1 0 -3.527638 2.296590 2.297582 43 1 0 3.086168 -1.357590 3.203588 44 1 0 -2.668021 4.520416 -1.120116 45 1 0 5.101852 -0.905952 2.294892 46 1 0 3.106814 -0.138580 -1.433618 47 1 0 7.236283 -0.207043 1.309228 48 1 0 5.262407 0.563564 -2.439264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081773 3.629483 6.201837 2.933217 0.000000 6 N 2.562413 5.334421 8.720326 3.128542 4.804532 7 N 5.937199 4.752367 6.550036 2.773703 1.351343 8 N 7.162661 4.994533 6.399300 4.786185 2.189932 9 N 9.353058 12.853047 15.797770 9.552649 11.083525 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678131 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089025 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024674 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258187 9.978303 4.400788 5.655304 19 C 6.536404 2.334154 2.345122 4.868412 4.522782 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008096 10.152978 5.143083 5.873801 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637316 11.138139 5.197242 6.608141 25 C 7.079325 5.390450 6.623939 4.017909 2.090042 26 C 4.703976 8.722167 12.439996 6.560461 7.724657 27 C 4.975926 8.071046 11.084319 4.923575 6.700712 28 C 6.078850 9.998660 13.545582 7.484104 8.744346 29 C 6.293703 9.434037 12.306353 6.093250 7.850759 30 C 6.767359 10.324078 13.490232 7.287874 8.805443 31 C 8.192128 11.714623 14.750391 8.513093 10.042308 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279256 3.895067 7.443584 2.595742 2.072996 34 H 3.419299 2.311740 6.348560 3.355605 2.059644 35 H 4.382079 4.949543 6.938153 2.533826 5.195792 36 H 4.783435 3.898561 5.446903 3.106341 5.176052 37 H 3.817930 4.593898 7.066406 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437525 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457062 42 H 5.872056 3.465963 6.136064 4.881242 2.131899 43 H 2.446991 6.818262 11.112132 6.188157 6.699279 44 H 8.012792 6.391738 7.120603 4.611687 3.131301 45 H 4.435236 8.691444 12.674405 7.053112 7.960850 46 H 4.906616 7.457464 10.165161 4.003528 6.059276 47 H 6.777928 10.852834 14.536727 8.520242 9.643270 48 H 7.117243 9.915326 12.429098 6.252213 8.164970 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687208 12.670855 0.000000 10 C 3.232169 2.974924 4.500668 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580223 2.428534 3.609047 10.431952 1.547241 13 C 4.673629 3.425574 4.414789 11.831371 1.535104 14 C 3.026746 5.382883 7.028794 10.102142 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522932 4.316390 4.697885 12.930299 2.577881 17 C 5.502527 3.707319 4.733086 12.227378 2.548493 18 C 1.377410 5.985780 7.750065 6.865667 4.442677 19 C 6.853699 5.239608 5.250774 14.227871 3.868017 20 C 6.837828 4.736625 5.279767 13.581413 3.844575 21 C 6.050857 2.198907 1.324127 12.266700 3.605853 22 C 2.315013 6.473070 7.942384 7.775020 4.817373 23 C 7.398135 5.389907 5.500542 14.501206 4.333159 24 C 2.454107 6.699937 8.594388 5.395639 5.552542 25 C 6.391857 1.323749 1.353444 11.718732 4.127126 26 C 3.744472 7.867243 9.648213 4.833092 6.837166 27 C 2.830263 6.519972 8.595186 4.834193 5.618905 28 C 4.879039 8.727458 10.574329 3.510995 7.937362 29 C 4.215603 7.530027 9.619162 3.511840 6.911006 30 C 5.072752 8.581186 10.565680 2.592061 7.974746 31 C 6.467488 9.712977 11.701915 1.163303 9.292472 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958994 2.733403 4.160834 9.456386 2.160460 34 H 4.064219 3.303346 3.920077 11.116354 2.194224 35 H 2.798592 5.290655 7.175678 9.320294 2.832340 36 H 4.064586 5.509796 6.985936 11.067873 2.767949 37 H 3.259610 6.386871 7.987788 10.143536 3.502252 38 H 3.787302 1.919166 4.053385 9.723013 1.934201 39 H 5.276736 3.551238 4.963419 11.527746 2.709451 40 H 7.584706 6.076563 5.807847 15.066008 4.730802 41 H 7.580108 5.311261 5.864855 13.992360 4.714054 42 H 6.404362 3.228132 2.152663 12.874584 4.015819 43 H 3.358992 7.333580 8.684881 7.746744 5.836997 44 H 7.093860 2.103204 2.150176 11.876321 4.960919 45 H 4.108613 8.268917 9.891139 5.633876 7.126046 46 H 2.449200 5.792077 7.950307 5.653489 4.842497 47 H 5.845614 9.669663 11.438338 3.493412 8.914273 48 H 4.844466 7.677743 9.827979 3.495098 7.240476 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490296 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439256 4.407497 2.451854 4.839292 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586226 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941632 5.573354 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172381 6.703791 8.343268 6.612471 4.731475 27 C 5.222221 5.834020 7.068978 5.375125 4.122398 28 C 7.364120 7.833528 9.448041 7.687360 5.979005 29 C 6.584772 7.100619 8.339034 6.647913 5.508027 30 C 7.546806 8.012303 9.451804 7.708007 6.309100 31 C 8.921244 9.334572 10.751225 9.014042 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129726 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613992 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940818 6.407423 5.623992 43 H 4.948574 5.465055 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359820 6.873553 8.608880 6.922692 4.862769 46 H 4.569126 5.243176 6.226834 4.610573 3.714440 47 H 8.303686 8.731687 10.430344 8.664086 6.875782 48 H 7.047570 7.537424 8.590373 6.974427 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824828 0.000000 19 C 1.385299 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777042 4.309824 6.823133 4.539406 4.998126 22 C 6.662065 7.301170 1.373723 8.014510 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921366 7.806374 1.470258 9.272538 9.174831 25 C 4.909014 4.344962 7.247165 5.582477 5.079247 26 C 9.131680 9.162801 2.511226 10.497569 10.528372 27 C 8.125568 7.591347 2.482171 9.426565 8.962045 28 C 10.328413 10.158294 3.780536 11.686693 11.536702 29 C 9.446766 8.760178 3.762194 10.730751 10.120528 30 C 10.475692 9.983810 4.273635 11.798665 11.357598 31 C 11.821380 11.201798 5.702372 13.129898 12.565840 32 H 2.737749 3.855375 4.307987 3.968567 4.822491 33 H 4.139715 4.492842 3.626012 5.471877 5.749543 34 H 2.893114 4.123379 4.791468 4.169900 5.118118 35 H 4.555169 3.846198 4.095797 5.573918 4.995642 36 H 3.355002 3.006757 5.346973 4.136717 3.847507 37 H 4.532974 4.634490 4.297238 5.494609 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709091 4.802752 7.097814 4.399694 5.370544 43 H 7.580684 8.340837 2.220199 8.922207 9.592993 44 H 5.795696 4.895662 7.950363 6.365758 5.536676 45 H 9.252861 9.552694 2.745430 10.621700 10.892866 46 H 7.366154 6.634763 2.669534 8.621620 7.993166 47 H 11.257994 11.186926 4.656070 12.625309 12.564319 48 H 9.788204 8.844348 4.629661 11.017188 10.171110 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076296 8.854081 0.000000 24 C 7.812891 2.538933 9.809068 0.000000 25 C 2.090476 7.665117 5.632909 7.936432 0.000000 26 C 8.854146 3.027681 11.109460 1.403571 9.051376 27 C 7.977858 3.776789 9.771463 1.403093 7.746522 28 C 9.890387 4.411200 12.214859 2.425722 9.873891 29 C 9.111260 4.959017 11.006272 2.426446 8.687955 30 C 10.011928 5.219547 12.173840 2.803580 9.712873 31 C 11.236794 6.624656 13.444645 4.232337 10.787636 32 H 4.950064 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826418 6.132547 4.651827 3.870960 34 H 2.647395 4.612496 5.109530 6.054381 4.137541 35 H 6.407854 4.868180 5.731303 4.899211 6.525041 36 H 6.153343 5.780611 4.319322 6.397742 6.581119 37 H 7.009288 4.632291 5.934586 5.357818 7.592441 38 H 3.677857 5.671855 5.127316 5.626444 3.140400 39 H 4.690079 7.285654 3.373301 7.430873 4.281887 40 H 5.052410 8.513982 2.162603 9.986603 6.332230 41 H 5.781128 9.439607 2.145292 9.847984 5.544024 42 H 1.081150 6.945820 5.172680 8.202879 3.150063 43 H 7.615151 1.080629 9.825362 2.948838 8.472398 44 H 3.136140 8.483325 6.223776 8.498361 1.081456 45 H 9.005999 2.731114 11.351992 2.165336 9.430482 46 H 7.377087 4.041455 8.868284 2.147004 7.039421 47 H 10.741311 5.070965 13.204122 3.408789 10.785302 48 H 9.438624 5.900823 11.160642 3.409767 8.788934 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077181 7.520992 8.393964 33 H 5.726923 4.968731 6.830295 6.206155 7.042074 34 H 7.078010 6.518569 8.298432 7.825337 8.634183 35 H 6.239143 4.685568 7.179500 5.872989 7.027572 36 H 7.693912 6.363927 8.753231 7.604949 8.719594 37 H 6.520957 5.546283 7.618155 6.798635 7.744326 38 H 6.947253 5.287074 7.803147 6.362801 7.553236 39 H 8.816965 7.036609 9.704628 8.113023 9.396318 40 H 11.152715 10.249097 12.390745 11.580710 12.592611 41 H 11.227075 9.504563 12.162631 10.585344 11.875639 42 H 9.175498 8.528783 10.292028 9.718024 10.544314 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611934 8.158295 10.322191 8.977816 10.035265 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359702 3.254421 0.000000 34 H 9.995473 2.607710 1.779207 0.000000 35 H 8.269380 3.059453 4.260702 4.746757 0.000000 36 H 9.998989 2.497797 4.715414 4.528805 1.776171 37 H 9.053550 2.474964 4.853547 4.877972 1.774253 38 H 8.720691 4.034410 2.598005 3.460426 3.488483 39 H 10.545584 4.314895 4.529923 4.582021 3.542638 40 H 13.950585 4.493968 6.149611 4.651045 6.443971 41 H 13.021036 5.801970 6.602777 6.117936 5.556877 42 H 11.815305 4.914419 3.582832 2.547754 6.843740 43 H 6.635423 5.144819 4.667962 5.394808 5.924296 44 H 11.012710 6.969254 4.765678 5.189723 7.119828 45 H 4.581345 6.841907 5.914025 7.086219 6.709206 46 H 4.597525 5.574538 4.499239 6.023854 3.819688 47 H 2.675549 8.954856 7.709788 9.131245 8.201732 48 H 2.676028 8.049930 6.707710 8.356705 6.084928 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163705 4.706425 2.416180 0.000000 40 H 4.939759 6.139088 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420319 7.186803 4.508976 5.358832 4.694186 43 H 6.815408 5.592005 6.667459 8.346795 9.353487 44 H 7.264907 8.338173 3.664634 4.667075 7.150659 45 H 8.008633 6.741290 7.464040 9.318914 11.187817 46 H 5.527989 4.924998 4.392389 6.023741 9.496633 47 H 9.741274 8.536215 8.827651 10.760014 13.291292 48 H 7.847369 7.205714 6.459253 8.091236 11.925070 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610277 0.000000 44 H 5.812581 4.167134 9.292796 0.000000 45 H 11.663415 9.204585 2.256698 10.073663 0.000000 46 H 8.488628 7.991737 4.794798 7.426523 4.297770 47 H 13.212229 11.095361 4.704871 11.240366 2.452714 48 H 10.531457 10.134396 6.345757 8.960386 4.959586 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800205939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1640 1444. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000597 -0.000003078 -0.000002059 2 9 0.000000395 -0.000002205 -0.000000504 3 9 -0.000000285 0.000001475 0.000000249 4 8 -0.000000267 0.000001452 0.000000623 5 7 0.000000025 -0.000000926 0.000003075 6 7 0.000000132 -0.000000260 -0.000001440 7 7 -0.000000100 0.000000364 0.000003739 8 7 0.000000067 -0.000001068 0.000005375 9 7 -0.000000391 0.000002206 -0.000000570 10 6 -0.000000050 0.000000096 0.000000164 11 6 0.000000070 -0.000000372 -0.000001608 12 6 0.000000187 -0.000001278 0.000001359 13 6 -0.000000109 0.000000448 0.000000207 14 6 -0.000000123 0.000001058 -0.000002748 15 6 0.000000253 -0.000001047 -0.000001658 16 6 0.000000147 -0.000000691 -0.000000141 17 6 -0.000000334 0.000001988 0.000000577 18 6 0.000000213 -0.000001221 -0.000001635 19 6 0.000000096 -0.000000394 -0.000000101 20 6 -0.000000426 0.000002362 0.000000550 21 6 0.000000223 -0.000001741 0.000003922 22 6 0.000000547 -0.000002778 -0.000001980 23 6 -0.000000215 0.000001146 0.000000254 24 6 0.000000132 -0.000000504 -0.000001384 25 6 -0.000000238 0.000000393 0.000005159 26 6 0.000000249 -0.000001388 -0.000001666 27 6 -0.000000182 0.000001087 -0.000000906 28 6 0.000000148 -0.000000705 -0.000001406 29 6 -0.000000336 0.000001801 -0.000000733 30 6 -0.000000146 0.000000910 -0.000000984 31 6 -0.000000203 0.000001653 -0.000000783 32 1 0.000000278 -0.000001300 -0.000001965 33 1 0.000000236 -0.000001432 0.000001415 34 1 0.000000403 -0.000002399 0.000000983 35 1 -0.000000298 0.000002001 -0.000002381 36 1 -0.000000202 0.000001550 -0.000002720 37 1 -0.000000025 0.000000689 -0.000003972 38 1 -0.000000316 0.000001531 0.000001803 39 1 -0.000000534 0.000002912 0.000000783 40 1 0.000000242 -0.000001331 -0.000000381 41 1 -0.000000653 0.000003554 0.000000830 42 1 0.000000441 -0.000002857 0.000003551 43 1 0.000000708 -0.000003764 -0.000002172 44 1 -0.000000358 0.000001238 0.000006061 45 1 0.000000518 -0.000002619 -0.000002064 46 1 -0.000000293 0.000001781 -0.000000714 47 1 0.000000300 -0.000001384 -0.000001666 48 1 -0.000000524 0.000003044 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000013 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= -2.73D-12 DEPred=-2.44D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.51537357D-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= 5.38259588D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 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2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -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 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.133826D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716870 2.570085 2 9 0 -3.569144 -1.124041 1.740377 3 9 0 -7.011473 -1.113612 -1.428645 4 8 0 -0.871650 0.275434 -1.264319 5 7 0 -2.122067 2.042589 0.714920 6 7 0 1.547886 -1.021101 0.236555 7 7 0 -1.813700 2.737683 -0.402167 8 7 0 -3.474245 3.765182 0.724582 9 7 0 8.648128 0.957604 -1.666378 10 6 0 -1.559276 -0.214788 -0.140718 11 6 0 -0.888224 -1.566558 0.262687 12 6 0 -1.431729 0.804097 1.016676 13 6 0 -3.037258 -0.461102 -0.474548 14 6 0 -0.806523 -2.523765 -0.929606 15 6 0 0.476515 -1.386714 0.873055 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518353 -0.256809 -1.770156 18 6 0 2.650207 -0.972064 1.061021 19 6 0 -5.304776 -1.125913 0.179655 20 6 0 -4.850676 -0.470468 -2.111016 21 6 0 -3.113228 2.666951 1.370236 22 6 0 2.403007 -1.318231 2.367228 23 6 0 -5.723122 -0.901924 -1.123826 24 6 0 3.945439 -0.566071 0.496041 25 6 0 -2.654858 3.758619 -0.352624 26 6 0 5.122853 -0.581271 1.259898 27 6 0 4.015302 -0.150095 -0.842149 28 6 0 6.332354 -0.190475 0.709794 29 6 0 5.219915 0.242431 -1.403874 30 6 0 6.388326 0.225273 -0.629186 31 6 0 7.633873 0.628835 -1.201111 32 1 0 -1.530541 -2.010852 1.029104 33 1 0 -0.372757 1.027416 1.169506 34 1 0 -1.852051 0.410584 1.942024 35 1 0 -0.151251 -2.114468 -1.699829 36 1 0 -1.797563 -2.688154 -1.360237 37 1 0 -0.407130 -3.488996 -0.607504 38 1 0 -1.065083 1.231403 -1.326230 39 1 0 -2.813440 0.072257 -2.525211 40 1 0 -5.990430 -1.464575 0.947121 41 1 0 -5.210734 -0.308488 -3.120716 42 1 0 -3.527649 2.296585 2.297582 43 1 0 3.086169 -1.357574 3.203591 44 1 0 -2.668030 4.520418 -1.120112 45 1 0 5.101856 -0.905965 2.294888 46 1 0 3.106814 -0.138569 -1.433615 47 1 0 7.236289 -0.207062 1.309221 48 1 0 5.262408 0.563568 -2.439264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081768 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334423 8.720326 3.128543 4.804538 7 N 5.937193 4.752367 6.550037 2.773704 1.351343 8 N 7.162656 4.994532 6.399297 4.786185 2.189932 9 N 9.353058 12.853052 15.797771 9.552653 11.083540 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914321 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538211 6.258190 9.978303 4.400787 5.655309 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836207 6.109232 4.205343 1.342262 22 C 1.712383 6.008098 10.152978 5.143081 5.873801 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637320 11.138139 5.197244 6.608150 25 C 7.079320 5.390449 6.623939 4.017910 2.090042 26 C 4.703975 8.722171 12.439997 6.560463 7.724669 27 C 4.975926 8.071049 11.084319 4.923576 6.700718 28 C 6.078850 9.998665 13.545583 7.484107 8.744360 29 C 6.293703 9.434040 12.306353 6.093252 7.850768 30 C 6.767359 10.324082 13.490232 7.287877 8.805455 31 C 8.192128 11.714628 14.750392 8.513096 10.042323 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279250 3.895067 7.443584 2.595742 2.072996 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949541 6.938149 2.533827 5.195793 36 H 4.783437 3.898557 5.446900 3.106343 5.176052 37 H 3.817934 4.593897 7.066404 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465961 6.136060 4.881241 2.131899 43 H 2.446991 6.818263 11.112133 6.188154 6.699277 44 H 8.012786 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691449 12.674406 7.053115 7.960863 46 H 4.906616 7.457465 10.165160 4.003528 6.059278 47 H 6.777927 10.852840 14.536729 8.520246 9.643286 48 H 7.117243 9.915328 12.429097 6.252215 8.164977 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687224 12.670876 0.000000 10 C 3.232172 2.974924 4.500668 10.387167 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580229 2.428534 3.609047 10.431963 1.547241 13 C 4.673630 3.425574 4.414787 11.831375 1.535104 14 C 3.026744 5.382884 7.028793 10.102138 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930303 2.577881 17 C 5.502528 3.707320 4.733083 12.227380 2.548493 18 C 1.377410 5.985784 7.750071 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227874 3.868017 20 C 6.837828 4.736626 5.279764 13.581414 3.844575 21 C 6.050863 2.198907 1.324127 12.266718 3.605852 22 C 2.315013 6.473068 7.942384 7.775020 4.817372 23 C 7.398135 5.389908 5.500540 14.501208 4.333159 24 C 2.454107 6.699944 8.594399 5.395639 5.552544 25 C 6.391863 1.323749 1.353444 11.718751 4.127126 26 C 3.744472 7.867254 9.648228 4.833093 6.837170 27 C 2.830264 6.519978 8.595193 4.834193 5.618907 28 C 4.879039 8.727472 10.574347 3.510996 7.937366 29 C 4.215603 7.530036 9.619174 3.511841 6.911009 30 C 5.072752 8.581199 10.565696 2.592061 7.974750 31 C 6.467488 9.712991 11.701933 1.163303 9.292477 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456399 2.160460 34 H 4.064224 3.303346 3.920077 11.116364 2.194224 35 H 2.798590 5.290656 7.175678 9.320290 2.832340 36 H 4.064584 5.509797 6.985934 11.067869 2.767950 37 H 3.259606 6.386872 7.987787 10.143528 3.502252 38 H 3.787305 1.919167 4.053385 9.723020 1.934201 39 H 5.276736 3.551238 4.963418 11.527747 2.709451 40 H 7.584707 6.076563 5.807845 15.066011 4.730802 41 H 7.580108 5.311262 5.864853 13.992360 4.714054 42 H 6.404368 3.228132 2.152663 12.874603 4.015818 43 H 3.358992 7.333576 8.684880 7.746743 5.836996 44 H 7.093865 2.103204 2.150176 11.876341 4.960919 45 H 4.108612 8.268930 9.891157 5.633876 7.126050 46 H 2.449201 5.792078 7.950309 5.653489 4.842498 47 H 5.845614 9.669679 11.438359 3.493412 8.914278 48 H 4.844467 7.677750 9.827988 3.495098 7.240479 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451843 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174394 21 C 4.909165 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573361 7.050611 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172380 6.703801 8.343271 6.612467 4.731474 27 C 5.222222 5.834026 7.068979 5.375124 4.122398 28 C 7.364120 7.833538 9.448044 7.687356 5.979004 29 C 6.584773 7.100626 8.339035 6.647912 5.508027 30 C 7.546806 8.012313 9.451807 7.708003 6.309100 31 C 8.921244 9.334583 10.751228 9.014039 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763580 3.871651 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948575 5.465053 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359818 6.873563 8.608883 6.922686 4.862768 46 H 4.569127 5.243178 6.226834 4.610574 3.714440 47 H 8.303685 8.731699 10.430347 8.664081 6.875782 48 H 7.047571 7.537430 8.590374 6.974427 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309822 6.823139 4.539404 4.998124 22 C 6.662066 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806374 1.470258 9.272540 9.174831 25 C 4.909013 4.344961 7.247169 5.582476 5.079246 26 C 9.131683 9.162802 2.511225 10.497571 10.528372 27 C 8.125570 7.591346 2.482171 9.426566 8.962044 28 C 10.328417 10.158296 3.780535 11.686696 11.536703 29 C 9.446769 8.760178 3.762194 10.730752 10.120528 30 C 10.475695 9.983811 4.273634 11.798667 11.357598 31 C 11.821384 11.201800 5.702372 13.129900 12.565841 32 H 2.737749 3.855376 4.307986 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169900 5.118118 35 H 4.555167 3.846196 4.095796 5.573915 4.995639 36 H 3.354999 3.006757 5.346972 4.136714 3.847506 37 H 4.532973 4.634490 4.297235 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709088 4.802749 7.097820 4.399691 5.370541 43 H 7.580685 8.340836 2.220199 8.922208 9.592992 44 H 5.795696 4.895662 7.950367 6.365758 5.536676 45 H 9.252864 9.552695 2.745429 10.621703 10.892867 46 H 7.366155 6.634762 2.669534 8.621620 7.993164 47 H 11.257998 11.186928 4.656070 12.625313 12.564320 48 H 9.788206 8.844348 4.629661 11.017189 10.171109 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076294 8.854081 0.000000 24 C 7.812901 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632908 7.936441 0.000000 26 C 8.854160 3.027681 11.109462 1.403571 9.051390 27 C 7.977866 3.776789 9.771463 1.403093 7.746529 28 C 9.890404 4.411200 12.214860 2.425722 9.873908 29 C 9.111271 4.959016 11.006272 2.426446 8.687966 30 C 10.011943 5.219547 12.173841 2.803580 9.712888 31 C 11.236811 6.624656 13.444646 4.232337 10.787653 32 H 4.950063 4.212256 4.841753 5.688400 6.038217 33 H 3.199773 3.826417 6.132547 4.651835 3.870960 34 H 2.647395 4.612496 5.109530 6.054388 4.137541 35 H 6.407854 4.868181 5.731300 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632292 5.934585 5.357813 7.592442 38 H 3.677857 5.671853 5.127317 5.626447 3.140401 39 H 4.690077 7.285653 3.373301 7.430872 4.281886 40 H 5.052408 8.513983 2.162603 9.986604 6.332230 41 H 5.781126 9.439606 2.145292 9.847983 5.544023 42 H 1.081150 6.945821 5.172677 8.202889 3.150063 43 H 7.615150 1.080629 9.825363 2.948838 8.472395 44 H 3.136140 8.483323 6.223776 8.498370 1.081456 45 H 9.006016 2.731113 11.351994 2.165335 9.430497 46 H 7.377089 4.041455 8.868283 2.147004 7.039423 47 H 10.741331 5.070965 13.204124 3.408789 10.785321 48 H 9.438633 5.900823 11.160642 3.409767 8.788943 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141691 8.077180 7.520992 8.393964 33 H 5.726934 4.968737 6.830308 6.206164 7.042086 34 H 7.078020 6.518574 8.298442 7.825344 8.634192 35 H 6.239139 4.685567 7.179496 5.872988 7.027569 36 H 7.693908 6.363926 8.753226 7.604948 8.719591 37 H 6.520949 5.546280 7.618146 6.798631 7.744319 38 H 6.947258 5.287077 7.803153 6.362805 7.553242 39 H 8.816966 7.036608 9.704629 8.113023 9.396319 40 H 11.152718 10.249098 12.390748 11.580711 12.592614 41 H 11.227075 9.504562 12.162631 10.585343 11.875639 42 H 9.175513 8.528790 10.292045 9.718035 10.544329 43 H 2.920389 4.323112 4.256625 5.323684 5.300927 44 H 9.611947 8.158301 10.322208 8.977826 10.035281 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359714 3.254420 0.000000 34 H 9.995484 2.607709 1.779207 0.000000 35 H 8.269376 3.059453 4.260703 4.746757 0.000000 36 H 9.998986 2.497796 4.715415 4.528804 1.776171 37 H 9.053542 2.474964 4.853548 4.877972 1.774253 38 H 8.720698 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314896 4.529922 4.582021 3.542636 40 H 13.950588 4.493968 6.149611 4.651046 6.443968 41 H 13.021036 5.801971 6.602777 6.117936 5.556875 42 H 11.815322 4.914417 3.582833 2.547754 6.843739 43 H 6.635422 5.144820 4.667959 5.394808 5.924297 44 H 11.012728 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841906 5.914037 7.086229 6.709201 46 H 4.597525 5.574539 4.499242 6.023857 3.819690 47 H 2.675549 8.954855 7.709802 9.131257 8.201727 48 H 2.676028 8.049930 6.707717 8.356711 6.084928 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358830 4.694183 43 H 6.815409 5.592007 6.667456 8.346793 9.353488 44 H 7.264908 8.338174 3.664634 4.667074 7.150659 45 H 8.008628 6.741280 7.464045 9.318915 11.187821 46 H 5.527991 4.924999 4.392388 6.023739 9.496633 47 H 9.741268 8.536204 8.827659 10.760016 13.291296 48 H 7.847369 7.205712 6.459256 8.091236 11.925072 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812580 4.167134 9.292792 0.000000 45 H 11.663415 9.204602 2.256698 10.073678 0.000000 46 H 8.488626 7.991740 4.794797 7.426524 4.297770 47 H 13.212230 11.095381 4.704871 11.240386 2.452715 48 H 10.531456 10.134405 6.345756 8.960395 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798713823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3523 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2314 1075. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000599 -0.000003082 -0.000002086 2 9 0.000000398 -0.000002203 -0.000000493 3 9 -0.000000279 0.000001481 0.000000256 4 8 -0.000000264 0.000001445 0.000000610 5 7 -0.000000004 -0.000000979 0.000003165 6 7 0.000000169 -0.000000225 -0.000001443 7 7 -0.000000091 0.000000351 0.000003685 8 7 0.000000096 -0.000001091 0.000005378 9 7 -0.000000355 0.000002224 -0.000000587 10 6 -0.000000052 0.000000079 0.000000187 11 6 0.000000041 -0.000000344 -0.000001602 12 6 0.000000196 -0.000001281 0.000001369 13 6 -0.000000110 0.000000445 0.000000190 14 6 -0.000000114 0.000001061 -0.000002743 15 6 0.000000216 -0.000001082 -0.000001631 16 6 0.000000124 -0.000000694 -0.000000156 17 6 -0.000000318 0.000001983 0.000000596 18 6 0.000000205 -0.000001219 -0.000001635 19 6 0.000000118 -0.000000390 -0.000000085 20 6 -0.000000433 0.000002362 0.000000545 21 6 0.000000244 -0.000001704 0.000003879 22 6 0.000000551 -0.000002793 -0.000001993 23 6 -0.000000228 0.000001146 0.000000249 24 6 0.000000131 -0.000000506 -0.000001398 25 6 -0.000000279 0.000000450 0.000005171 26 6 0.000000268 -0.000001381 -0.000001678 27 6 -0.000000164 0.000001090 -0.000000911 28 6 0.000000164 -0.000000686 -0.000001447 29 6 -0.000000302 0.000001796 -0.000000708 30 6 -0.000000123 0.000000924 -0.000000994 31 6 -0.000000325 0.000001609 -0.000000721 32 1 0.000000282 -0.000001296 -0.000001967 33 1 0.000000227 -0.000001434 0.000001410 34 1 0.000000411 -0.000002393 0.000000975 35 1 -0.000000294 0.000002002 -0.000002387 36 1 -0.000000203 0.000001551 -0.000002722 37 1 -0.000000024 0.000000688 -0.000003971 38 1 -0.000000313 0.000001537 0.000001800 39 1 -0.000000535 0.000002909 0.000000776 40 1 0.000000235 -0.000001327 -0.000000388 41 1 -0.000000654 0.000003553 0.000000827 42 1 0.000000446 -0.000002863 0.000003559 43 1 0.000000708 -0.000003765 -0.000002172 44 1 -0.000000352 0.000001230 0.000006056 45 1 0.000000520 -0.000002608 -0.000002053 46 1 -0.000000290 0.000001766 -0.000000715 47 1 0.000000282 -0.000001368 -0.000001669 48 1 -0.000000526 0.000003032 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001649 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 0.000000021 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 Trust test= 0.00D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.55027763D-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= 5.38259588D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 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0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.011460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750069 -1.716908 2.570064 2 9 0 -3.569137 -1.124047 1.740375 3 9 0 -7.011483 -1.113588 -1.428629 4 8 0 -0.871654 0.275436 -1.264327 5 7 0 -2.122055 2.042583 0.714930 6 7 0 1.547884 -1.021104 0.236545 7 7 0 -1.813694 2.737683 -0.402155 8 7 0 -3.474228 3.765180 0.724612 9 7 0 8.648127 0.957616 -1.666365 10 6 0 -1.559276 -0.214791 -0.140726 11 6 0 -0.888226 -1.566565 0.262667 12 6 0 -1.431719 0.804086 1.016674 13 6 0 -3.037261 -0.461098 -0.474550 14 6 0 -0.806526 -2.523763 -0.929633 15 6 0 0.476513 -1.386729 0.873039 16 6 0 -3.968856 -0.899536 0.467975 17 6 0 -3.518361 -0.256797 -1.770154 18 6 0 2.650203 -0.972074 1.061014 19 6 0 -5.304777 -1.125904 0.179662 20 6 0 -4.850687 -0.470449 -2.111008 21 6 0 -3.113209 2.666944 1.370257 22 6 0 2.403003 -1.318261 2.367215 23 6 0 -5.723129 -0.901906 -1.123816 24 6 0 3.945436 -0.566072 0.496041 25 6 0 -2.654848 3.758621 -0.352599 26 6 0 5.122831 -0.581176 1.259928 27 6 0 4.015318 -0.150184 -0.842175 28 6 0 6.332332 -0.190378 0.709828 29 6 0 5.219932 0.242345 -1.403898 30 6 0 6.388324 0.225279 -0.629180 31 6 0 7.633872 0.628844 -1.201101 32 1 0 -1.530544 -2.010865 1.029081 33 1 0 -0.372745 1.027402 1.169499 34 1 0 -1.852037 0.410569 1.942022 35 1 0 -0.151251 -2.114461 -1.699852 36 1 0 -1.797566 -2.688144 -1.360267 37 1 0 -0.407137 -3.488997 -0.607539 38 1 0 -1.065086 1.231405 -1.326232 39 1 0 -2.813450 0.072270 -2.525211 40 1 0 -5.990429 -1.464566 0.947129 41 1 0 -5.210749 -0.308462 -3.120706 42 1 0 -3.527625 2.296574 2.297604 43 1 0 3.086163 -1.357623 3.203577 44 1 0 -2.668024 4.520424 -1.120083 45 1 0 5.101820 -0.905791 2.294943 46 1 0 3.106844 -0.138728 -1.433665 47 1 0 7.236253 -0.206890 1.309279 48 1 0 5.262440 0.563413 -2.439309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437951 0.000000 3 F 8.751870 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081771 3.629480 6.201836 2.933218 0.000000 6 N 2.562413 5.334417 8.720329 3.128546 4.804528 7 N 5.937200 4.752364 6.550034 2.773705 1.351343 8 N 7.162657 4.994529 6.399297 4.786186 2.189932 9 N 9.353060 12.853044 15.797778 9.552656 11.083526 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089030 6.382718 2.819889 5.028590 15 C 1.750356 4.145908 7.838518 3.024678 4.305547 16 C 5.230213 1.352472 3.591727 3.738193 3.482488 17 C 6.260105 3.616423 3.612843 2.746669 3.662303 18 C 2.538212 6.258180 9.978303 4.400792 5.655297 19 C 6.536396 2.334154 2.345122 4.868412 4.522780 20 C 7.405036 4.111290 2.355485 4.135930 4.663335 21 C 5.965117 3.836205 6.109233 4.205344 1.342262 22 C 1.712383 6.008086 10.152973 5.143087 5.873795 23 C 7.497418 3.590629 1.340737 4.994266 5.001874 24 C 3.979493 7.637310 11.138142 5.197248 6.608134 25 C 7.079325 5.390446 6.623936 4.017911 2.090042 26 C 4.703976 8.722147 12.439992 6.560450 7.724605 27 C 4.975927 8.071055 11.084332 4.923602 6.700758 28 C 6.078851 9.998643 13.545579 7.484096 8.744301 29 C 6.293704 9.434045 12.306367 6.093274 7.850800 30 C 6.767361 10.324074 13.490238 7.287881 8.805440 31 C 8.192129 11.714620 14.750399 8.513099 10.042308 32 H 2.768074 2.334148 6.073396 3.304697 4.108408 33 H 3.279257 3.895067 7.443584 2.595741 2.072996 34 H 3.419291 2.311739 6.348561 3.355605 2.059644 35 H 4.382079 4.949548 6.938162 2.533825 5.195792 36 H 4.783435 3.898569 5.446911 3.106336 5.176052 37 H 3.817930 4.593902 7.066410 3.849429 5.940391 38 H 5.212338 4.606789 6.392896 0.977305 2.437527 39 H 6.470058 4.494158 4.498025 2.324151 3.854695 40 H 6.937716 2.570573 2.609591 5.841233 5.226694 41 H 8.360618 5.195206 2.598845 4.755505 5.457064 42 H 5.872047 3.465959 6.136064 4.881242 2.131899 43 H 2.446990 6.818250 11.112126 6.188163 6.699276 44 H 8.012793 6.391735 7.120600 4.611689 3.131302 45 H 4.435238 8.691414 12.674395 7.053091 7.960761 46 H 4.906617 7.457487 10.165182 4.003580 6.059370 47 H 6.777928 10.852809 14.536720 8.520225 9.643200 48 H 7.117244 9.915343 12.429119 6.252249 8.165043 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954734 2.254490 0.000000 9 N 7.612479 10.687215 12.670859 0.000000 10 C 3.232170 2.974924 4.500668 10.387164 0.000000 11 C 2.496567 4.452530 5.943761 10.051601 1.562155 12 C 3.580217 2.428534 3.609047 10.431949 1.547242 13 C 4.673630 3.425574 4.414788 11.831376 1.535104 14 C 3.026748 5.382883 7.028795 10.102140 2.553499 15 C 1.298708 4.886915 6.494039 8.872418 2.558436 16 C 5.522931 4.316388 4.697882 12.930301 2.577881 17 C 5.502531 3.707320 4.733086 12.227387 2.548493 18 C 1.377410 5.985778 7.750058 6.865668 4.442676 19 C 6.853699 5.239606 5.250770 14.227874 3.868017 20 C 6.837832 4.736625 5.279767 13.581423 3.844575 21 C 6.050851 2.198906 1.324127 12.266699 3.605853 22 C 2.315013 6.473069 7.942377 7.775022 4.817371 23 C 7.398137 5.389906 5.500540 14.501213 4.333159 24 C 2.454108 6.699935 8.594381 5.395640 5.552542 25 C 6.391856 1.323749 1.353444 11.718740 4.127126 26 C 3.744475 7.867194 9.648150 4.833092 6.837151 27 C 2.830260 6.520029 8.595242 4.834193 5.618924 28 C 4.879041 8.727416 10.574274 3.510996 7.937350 29 C 4.215600 7.530079 9.619216 3.511841 6.911022 30 C 5.072751 8.581190 10.565679 2.592061 7.974747 31 C 6.467488 9.712982 11.701916 1.163303 9.292474 32 H 3.329333 4.967627 6.101910 10.939956 2.143631 33 H 2.958986 2.733403 4.160835 9.456381 2.160460 34 H 4.064210 3.303346 3.920077 11.116346 2.194224 35 H 2.798593 5.290655 7.175680 9.320291 2.832341 36 H 4.064587 5.509794 6.985936 11.067870 2.767949 37 H 3.259614 6.386871 7.987788 10.143534 3.502252 38 H 3.787306 1.919168 4.053386 9.723022 1.934200 39 H 5.276742 3.551240 4.963422 11.527758 2.709451 40 H 7.584705 6.076560 5.807842 15.066009 4.730802 41 H 7.580113 5.311261 5.864856 13.992373 4.714054 42 H 6.404353 3.228132 2.152663 12.874579 4.015819 43 H 3.358992 7.333583 8.684878 7.746749 5.836997 44 H 7.093860 2.103204 2.150176 11.876333 4.960919 45 H 4.108620 8.268832 9.891031 5.633875 7.126020 46 H 2.449193 5.792189 7.950419 5.653489 4.842536 47 H 5.845617 9.669595 11.438250 3.493412 8.914253 48 H 4.844462 7.677833 9.828075 3.495099 7.240503 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908891 3.875486 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819915 4.490294 17 C 3.572879 3.639500 1.397064 3.633133 4.921608 18 C 3.675766 4.451831 5.913230 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839298 5.828560 20 C 4.747304 4.805849 2.442662 4.686894 6.174395 21 C 4.909165 2.534299 3.632317 6.128109 5.437426 22 C 3.914456 4.586219 6.197323 4.756418 2.438978 23 C 5.073499 5.090021 2.798169 5.180841 6.531312 24 C 4.941633 5.573346 7.050611 5.333501 3.584555 25 C 5.644211 3.478539 4.238767 6.574010 6.146726 26 C 6.172385 6.703749 8.343257 6.612496 4.731477 27 C 5.222218 5.834052 7.068995 5.375101 4.122396 28 C 7.364123 7.833492 9.448032 7.687380 5.979006 29 C 6.584769 7.100646 8.339049 6.647892 5.508025 30 C 7.546806 8.012298 9.451808 7.708007 6.309100 31 C 8.921244 9.334569 10.751229 9.014041 7.719610 32 H 1.094241 2.816713 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829201 4.236720 3.129720 35 H 2.166750 4.187724 3.544577 1.090940 2.746534 36 H 2.172269 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703020 4.012905 1.093130 2.718911 38 H 3.222502 2.409613 2.734850 3.784895 3.750726 39 H 3.763580 3.871652 2.130677 3.648698 4.949811 40 H 5.148918 5.092490 3.427728 5.613999 6.467834 41 H 5.631539 5.712858 3.427753 5.394955 7.032609 42 H 5.102081 2.874217 3.940818 6.407424 5.623986 43 H 4.948574 5.465051 7.199215 5.796235 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982485 45 H 6.359829 6.873484 8.608860 6.922736 4.862775 46 H 4.569119 5.243245 6.226865 4.610521 3.714436 47 H 8.303690 8.731633 10.430328 8.664117 6.875785 48 H 7.047565 7.537473 8.590397 6.974390 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824831 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159455 2.425487 0.000000 21 C 3.777039 4.309826 6.823123 4.539403 4.998127 22 C 6.662059 7.301169 1.373723 8.014503 8.566754 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806379 1.470258 9.272537 9.174836 25 C 4.909011 4.344963 7.247162 5.582473 5.079247 26 C 9.131666 9.162796 2.511227 10.497558 10.528368 27 C 8.125581 7.591365 2.482171 9.426577 8.962062 28 C 10.328401 10.158291 3.780536 11.686685 11.536701 29 C 9.446778 8.760196 3.762194 10.730762 10.120545 30 C 10.475693 9.983818 4.273635 11.798666 11.357606 31 C 11.821381 11.201807 5.702373 13.129900 12.565850 32 H 2.737747 3.855371 4.307987 3.968565 4.822488 33 H 4.139715 4.492842 3.626002 5.471877 5.749543 34 H 2.893115 4.123380 4.791455 4.169901 5.118119 35 H 4.555176 3.846204 4.095799 5.573926 4.995650 36 H 3.355010 3.006758 5.346975 4.136727 3.847510 37 H 4.532977 4.634491 4.297243 5.494613 5.578278 38 H 4.023925 2.903510 4.935346 5.079331 4.224092 39 H 3.352392 1.084110 6.618396 3.867643 2.148591 40 H 2.153045 3.866970 8.655405 1.083428 3.411669 41 H 3.843214 2.165834 8.928702 3.401393 1.084147 42 H 3.709089 4.802754 7.097801 4.399693 5.370546 43 H 7.580677 8.340837 2.220200 8.922199 9.592991 44 H 5.795693 4.895662 7.950362 6.365754 5.536675 45 H 9.252838 9.552681 2.745433 10.621682 10.892856 46 H 7.366179 6.634795 2.669534 8.621642 7.993193 47 H 11.257976 11.186917 4.656071 12.625294 12.564312 48 H 9.788224 8.844375 4.629661 11.017208 10.171135 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 5.076296 8.854076 0.000000 24 C 7.812882 2.538933 9.809071 0.000000 25 C 2.090476 7.665115 5.632907 7.936429 0.000000 26 C 8.854086 3.027680 11.109454 1.403571 9.051320 27 C 7.977905 3.776792 9.771477 1.403093 7.746584 28 C 9.890335 4.411200 12.214855 2.425722 9.873843 29 C 9.111304 4.959019 11.006286 2.426447 8.688014 30 C 10.011924 5.219549 12.173845 2.803580 9.712877 31 C 11.236792 6.624658 13.444651 4.232337 10.787642 32 H 4.950064 4.212255 4.841748 5.688401 6.038218 33 H 3.199773 3.826413 6.132547 4.651816 3.870961 34 H 2.647395 4.612483 5.109531 6.054368 4.137541 35 H 6.407855 4.868181 5.731312 4.899214 6.525043 36 H 6.153345 5.780612 4.319329 6.397744 6.581118 37 H 7.009288 4.632293 5.934590 5.357823 7.592442 38 H 3.677858 5.671860 5.127315 5.626449 3.140402 39 H 4.690081 7.285657 3.373301 7.430880 4.281890 40 H 5.052406 8.513973 2.162603 9.986600 6.332226 41 H 5.781130 9.439607 2.145292 9.847991 5.544025 42 H 1.081150 6.945806 5.172681 8.202866 3.150063 43 H 7.615144 1.080629 9.825357 2.948840 8.472400 44 H 3.136140 8.483325 6.223773 8.498361 1.081456 45 H 9.005897 2.731112 11.351980 2.165337 9.430383 46 H 7.377184 4.041458 8.868307 2.147003 7.039541 47 H 10.741230 5.070965 13.204112 3.408790 10.785222 48 H 9.438704 5.900826 11.160663 3.409767 8.789037 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809163 6.141687 8.077185 7.520987 8.393964 33 H 5.726872 4.968767 6.830253 6.206184 7.042067 34 H 7.077966 6.518593 8.298393 7.825357 8.634174 35 H 6.239167 4.685541 7.179520 5.872965 7.027571 36 H 7.693935 6.363905 8.753249 7.604928 8.719593 37 H 6.520997 5.546245 7.618188 6.798603 7.744327 38 H 6.947230 5.287117 7.803128 6.362839 7.553244 39 H 8.816963 7.036631 9.704628 8.113045 9.396329 40 H 11.152703 10.249107 12.390735 11.580719 12.592611 41 H 11.227075 9.504581 12.162634 10.585363 11.875650 42 H 9.175435 8.528823 10.291973 9.718061 10.544305 43 H 2.920387 4.323118 4.256626 5.323691 5.300932 44 H 9.611878 8.158362 10.322143 8.977881 10.035272 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359696 3.254424 0.000000 34 H 9.995465 2.607712 1.779207 0.000000 35 H 8.269378 3.059453 4.260697 4.746756 0.000000 36 H 9.998988 2.497797 4.715412 4.528808 1.776171 37 H 9.053549 2.474963 4.853546 4.877972 1.774253 38 H 8.720700 4.034410 2.598005 3.460426 3.488482 39 H 10.545595 4.314891 4.529923 4.582022 3.542643 40 H 13.950585 4.493966 6.149611 4.651046 6.443980 41 H 13.021049 5.801966 6.602777 6.117938 5.556886 42 H 11.815298 4.914419 3.582832 2.547754 6.843740 43 H 6.635428 5.144817 4.667962 5.394798 5.924295 44 H 11.012720 6.969254 4.765679 5.189724 7.119830 45 H 4.581345 6.841918 5.913943 7.086147 6.709249 46 H 4.597525 5.574529 4.499319 6.023910 3.819628 47 H 2.675549 8.954862 7.709726 9.131190 8.201763 48 H 2.676029 8.049922 6.707763 8.356745 6.084887 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987550 4.819918 0.000000 39 H 3.163701 4.706425 2.416179 0.000000 40 H 4.939769 6.139093 6.057676 4.950980 0.000000 41 H 4.517948 6.285419 4.772615 2.499322 4.300204 42 H 6.420322 7.186802 4.508977 5.358835 4.694184 43 H 6.815407 5.592004 6.667466 8.346799 9.353476 44 H 7.264905 8.338174 3.664636 4.667077 7.150654 45 H 8.008674 6.741362 7.463997 9.318905 11.187798 46 H 5.527942 4.924921 4.392472 6.023776 9.496652 47 H 9.741303 8.536265 8.827618 10.760008 13.291276 48 H 7.847333 7.205658 6.459314 8.091267 11.925087 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610265 0.000000 44 H 5.812580 4.167134 9.292801 0.000000 45 H 11.663410 9.204481 2.256688 10.073564 0.000000 46 H 8.488655 7.991824 4.794804 7.426650 4.297771 47 H 13.212227 11.095277 4.704869 11.240285 2.452713 48 H 10.531484 10.134467 6.345764 8.960499 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800078265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2310 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 814 237. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000593 -0.000003088 -0.000002144 2 9 0.000000417 -0.000002219 -0.000000436 3 9 -0.000000261 0.000001480 0.000000252 4 8 -0.000000309 0.000001527 0.000000613 5 7 0.000000146 -0.000000883 0.000002800 6 7 -0.000000046 -0.000000397 -0.000001396 7 7 -0.000000165 0.000000457 0.000003747 8 7 0.000000064 -0.000000862 0.000005293 9 7 -0.000000421 0.000002199 -0.000000552 10 6 0.000000047 0.000000108 0.000000219 11 6 0.000000194 -0.000000404 -0.000001536 12 6 0.000000216 -0.000001269 0.000001324 13 6 -0.000000038 0.000000466 0.000000206 14 6 -0.000000142 0.000001073 -0.000002719 15 6 0.000000210 -0.000000944 -0.000001717 16 6 0.000000140 -0.000000704 -0.000000103 17 6 -0.000000440 0.000002002 0.000000448 18 6 0.000000314 -0.000001162 -0.000001573 19 6 -0.000000058 -0.000000394 -0.000000227 20 6 -0.000000442 0.000002340 0.000000602 21 6 0.000000151 -0.000001777 0.000004011 22 6 0.000000554 -0.000002776 -0.000001943 23 6 -0.000000134 0.000001158 0.000000262 24 6 0.000000124 -0.000000512 -0.000001421 25 6 -0.000000124 0.000000094 0.000005204 26 6 0.000000317 -0.000001378 -0.000001692 27 6 -0.000000173 0.000001105 -0.000000898 28 6 0.000000142 -0.000000685 -0.000001562 29 6 -0.000000251 0.000001821 -0.000000653 30 6 -0.000000132 0.000000894 -0.000000932 31 6 -0.000000245 0.000001643 -0.000000774 32 1 0.000000284 -0.000001329 -0.000001967 33 1 0.000000193 -0.000001420 0.000001411 34 1 0.000000371 -0.000002415 0.000001013 35 1 -0.000000301 0.000001999 -0.000002384 36 1 -0.000000227 0.000001541 -0.000002742 37 1 -0.000000027 0.000000684 -0.000003986 38 1 -0.000000281 0.000001538 0.000001800 39 1 -0.000000530 0.000002910 0.000000800 40 1 0.000000270 -0.000001331 -0.000000364 41 1 -0.000000634 0.000003549 0.000000861 42 1 0.000000357 -0.000002898 0.000003671 43 1 0.000000741 -0.000003767 -0.000002156 44 1 -0.000000375 0.000001226 0.000006094 45 1 0.000000488 -0.000002644 -0.000002032 46 1 -0.000000312 0.000001795 -0.000000731 47 1 0.000000273 -0.000001396 -0.000001668 48 1 -0.000000537 0.000003047 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001650 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 0.000000039 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= -4.05D-11 DEPred=-1.01D-11 R= 4.00D+00 Trust test= 4.00D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.01133861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37303 0.62697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 -0.00000 0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 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2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A75 2.09146 0.00000 -0.00000 0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 A85 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 -0.00000 0.00000 -0.00000 -0.00407 D4 3.13490 0.00000 -0.00001 -0.00000 -0.00001 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40044 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 -0.00000 0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 -0.00000 0.00000 -0.00000 1.10346 D12 -3.12112 0.00000 -0.00000 0.00000 -0.00000 -3.12112 D13 2.12440 -0.00000 -0.00000 0.00000 0.00000 2.12440 D14 -2.07224 -0.00000 -0.00000 0.00000 0.00000 -2.07224 D15 -0.01364 0.00000 -0.00000 0.00000 0.00000 -0.01364 D16 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 -0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 -0.00000 -0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 0.00000 0.00000 -0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 0.00000 -0.00000 0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 -0.00000 -0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 -0.00000 -0.00000 0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 -0.00000 0.00000 -0.00000 1.24954 D32 -2.98549 0.00000 -0.00000 0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 -0.00000 0.00000 -0.00000 -2.99048 D34 -0.82066 -0.00000 -0.00000 0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 -0.00000 0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00000 0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 -0.00000 0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 -0.00000 0.00000 -0.00000 -0.88932 D39 1.15859 -0.00000 -0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 -0.00000 -0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 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0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D79 0.00214 0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 -0.00000 0.00000 -0.00000 3.13220 D84 -0.00806 -0.00000 -0.00000 0.00000 -0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 0.00000 0.00096 D86 -3.13772 -0.00000 0.00001 -0.00000 0.00001 -3.13771 D87 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D89 -3.06632 0.00000 0.00006 0.00000 0.00006 -3.06626 D90 0.07582 0.00000 0.00006 0.00000 0.00006 0.07588 D91 0.07831 0.00000 0.00006 0.00000 0.00006 0.07837 D92 -3.06273 0.00000 0.00006 0.00000 0.00006 -3.06267 D93 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.737741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716890 2.570076 2 9 0 -3.569141 -1.124042 1.740377 3 9 0 -7.011479 -1.113601 -1.428635 4 8 0 -0.871652 0.275432 -1.264323 5 7 0 -2.122060 2.042587 0.714921 6 7 0 1.547885 -1.021103 0.236551 7 7 0 -1.813695 2.737681 -0.402166 8 7 0 -3.474233 3.765183 0.724591 9 7 0 8.648125 0.957617 -1.666370 10 6 0 -1.559276 -0.214790 -0.140722 11 6 0 -0.888226 -1.566562 0.262679 12 6 0 -1.431723 0.804092 1.016674 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806526 -2.523767 -0.929616 15 6 0 0.476513 -1.386722 0.873048 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518357 -0.256806 -1.770155 18 6 0 2.650205 -0.972070 1.061018 19 6 0 -5.304777 -1.125907 0.179660 20 6 0 -4.850682 -0.470461 -2.111011 21 6 0 -3.113217 2.666951 1.370242 22 6 0 2.403006 -1.318247 2.367222 23 6 0 -5.723126 -0.901916 -1.123820 24 6 0 3.945437 -0.566072 0.496042 25 6 0 -2.654850 3.758620 -0.352618 26 6 0 5.122844 -0.581237 1.259909 27 6 0 4.015307 -0.150125 -0.842157 28 6 0 6.332345 -0.190438 0.709808 29 6 0 5.219919 0.242404 -1.403881 30 6 0 6.388323 0.225279 -0.629182 31 6 0 7.633870 0.628845 -1.201105 32 1 0 -1.530543 -2.010858 1.029095 33 1 0 -0.372751 1.027409 1.169501 34 1 0 -1.852044 0.410579 1.942022 35 1 0 -0.151252 -2.114469 -1.699838 36 1 0 -1.797565 -2.688152 -1.360248 37 1 0 -0.407135 -3.488999 -0.607517 38 1 0 -1.065083 1.231401 -1.326233 39 1 0 -2.813445 0.072259 -2.525211 40 1 0 -5.990430 -1.464568 0.947127 41 1 0 -5.210741 -0.308479 -3.120710 42 1 0 -3.527635 2.296584 2.297589 43 1 0 3.086167 -1.357599 3.203585 44 1 0 -2.668023 4.520419 -1.120105 45 1 0 5.101842 -0.905904 2.294908 46 1 0 3.106823 -0.138625 -1.433632 47 1 0 7.236275 -0.206998 1.309243 48 1 0 5.262418 0.563518 -2.439278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081772 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804532 7 N 5.937199 4.752366 6.550035 2.773704 1.351343 8 N 7.162660 4.994532 6.399299 4.786186 2.189932 9 N 9.353059 12.853047 15.797773 9.552652 11.083528 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655303 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965120 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143084 5.873800 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138140 5.197245 6.608141 25 C 7.079325 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722161 12.439995 6.560458 7.724642 27 C 4.975927 8.071049 11.084324 4.923584 6.700727 28 C 6.078851 9.998655 13.545582 7.484102 8.744334 29 C 6.293703 9.434040 12.306358 6.093259 7.850773 30 C 6.767360 10.324077 13.490234 7.287877 8.805444 31 C 8.192128 11.714623 14.750394 8.513096 10.042310 32 H 2.768075 2.334148 6.073399 3.304698 4.108408 33 H 3.279256 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938156 2.533826 5.195792 36 H 4.783435 3.898563 5.446905 3.106340 5.176052 37 H 3.817930 4.593899 7.066407 3.849430 5.940391 38 H 5.212335 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872053 3.465962 6.136063 4.881242 2.131899 43 H 2.446991 6.818258 11.112130 6.188159 6.699278 44 H 8.012792 6.391737 7.120602 4.611688 3.131302 45 H 4.435237 8.691435 12.674402 7.053106 7.960824 46 H 4.906616 7.457471 10.165168 4.003545 6.059306 47 H 6.777928 10.852827 14.536725 8.520238 9.643250 48 H 7.117243 9.915331 12.429105 6.252225 8.164994 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687213 12.670859 0.000000 10 C 3.232170 2.974924 4.500668 10.387164 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580222 2.428534 3.609047 10.431953 1.547241 13 C 4.673629 3.425574 4.414789 11.831374 1.535104 14 C 3.026746 5.382883 7.028794 10.102141 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522932 4.316390 4.697884 12.930301 2.577881 17 C 5.502529 3.707319 4.733086 12.227382 2.548493 18 C 1.377410 5.985780 7.750064 6.865667 4.442677 19 C 6.853699 5.239607 5.250772 14.227873 3.868017 20 C 6.837829 4.736625 5.279767 13.581417 3.844575 21 C 6.050856 2.198907 1.324127 12.266702 3.605853 22 C 2.315013 6.473070 7.942382 7.775020 4.817372 23 C 7.398136 5.389907 5.500541 14.501209 4.333159 24 C 2.454107 6.699937 8.594388 5.395640 5.552542 25 C 6.391858 1.323749 1.353444 11.718737 4.127126 26 C 3.744473 7.867229 9.648195 4.833092 6.837162 27 C 2.830262 6.519991 8.595204 4.834193 5.618911 28 C 4.879040 8.727447 10.574314 3.510996 7.937359 29 C 4.215602 7.530045 9.619181 3.511841 6.911012 30 C 5.072752 8.581189 10.565682 2.592061 7.974747 31 C 6.467488 9.712981 11.701918 1.163303 9.292474 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958993 2.733403 4.160834 9.456386 2.160460 34 H 4.064217 3.303346 3.920077 11.116353 2.194224 35 H 2.798592 5.290655 7.175679 9.320293 2.832341 36 H 4.064586 5.509795 6.985936 11.067872 2.767949 37 H 3.259611 6.386871 7.987788 10.143534 3.502252 38 H 3.787304 1.919166 4.053385 9.723017 1.934201 39 H 5.276738 3.551238 4.963420 11.527751 2.709451 40 H 7.584706 6.076562 5.807846 15.066009 4.730802 41 H 7.580110 5.311261 5.864855 13.992365 4.714054 42 H 6.404360 3.228132 2.152663 12.874585 4.015819 43 H 3.358992 7.333581 8.684880 7.746745 5.836997 44 H 7.093861 2.103204 2.150176 11.876328 4.960919 45 H 4.108615 8.268893 9.891108 5.633875 7.126039 46 H 2.449198 5.792112 7.950342 5.653489 4.842510 47 H 5.845615 9.669644 11.438313 3.493412 8.914268 48 H 4.844465 7.677772 9.828010 3.495098 7.240485 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451837 5.913231 4.280113 2.220856 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573352 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703779 8.343265 6.612478 4.731475 27 C 5.222220 5.834031 7.068984 5.375117 4.122397 28 C 7.364121 7.833518 9.448039 7.687366 5.979005 29 C 6.584771 7.100628 8.339039 6.647907 5.508027 30 C 7.546806 8.012303 9.451806 7.708006 6.309100 31 C 8.921244 9.334573 10.751227 9.014042 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623990 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873533 8.608874 6.922705 4.862771 46 H 4.569124 5.243198 6.226844 4.610557 3.714439 47 H 8.303687 8.731672 10.430340 8.664095 6.875783 48 H 7.047569 7.537440 8.590381 6.974416 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823131 4.539405 4.998126 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247165 5.582476 5.079247 26 C 9.131676 9.162800 2.511226 10.497566 10.528371 27 C 8.125572 7.591353 2.482171 9.426569 8.962051 28 C 10.328410 10.158294 3.780536 11.686691 11.536703 29 C 9.446771 8.760184 3.762194 10.730755 10.120534 30 C 10.475693 9.983813 4.273635 11.798666 11.357601 31 C 11.821381 11.201802 5.702373 13.129899 12.565844 32 H 2.737748 3.855374 4.307987 3.968567 4.822490 33 H 4.139715 4.492841 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791464 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355004 3.006757 5.346974 4.136720 3.847508 37 H 4.532975 4.634490 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802752 7.097811 4.399694 5.370545 43 H 7.580682 8.340837 2.220200 8.922205 9.592992 44 H 5.795695 4.895662 7.950364 6.365757 5.536676 45 H 9.252854 9.552690 2.745430 10.621695 10.892863 46 H 7.366162 6.634774 2.669534 8.621627 7.993175 47 H 11.257989 11.186924 4.656070 12.625305 12.564317 48 H 9.788211 8.844357 4.629661 11.017195 10.171118 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812890 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632908 7.936433 0.000000 26 C 8.854129 3.027681 11.109459 1.403571 9.051361 27 C 7.977874 3.776790 9.771468 1.403093 7.746543 28 C 9.890373 4.411200 12.214858 2.425722 9.873878 29 C 9.111275 4.959017 11.006277 2.426447 8.687975 30 C 10.011929 5.219547 12.173842 2.803580 9.712876 31 C 11.236796 6.624657 13.444648 4.232337 10.787641 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199773 3.826417 6.132547 4.651825 3.870960 34 H 2.647395 4.612492 5.109530 6.054378 4.137541 35 H 6.407855 4.868180 5.731306 4.899212 6.525042 36 H 6.153344 5.780612 4.319324 6.397743 6.581118 37 H 7.009288 4.632291 5.934587 5.357819 7.592442 38 H 3.677857 5.671857 5.127316 5.626447 3.140401 39 H 4.690079 7.285655 3.373301 7.430876 4.281888 40 H 5.052408 8.513979 2.162603 9.986602 6.332229 41 H 5.781129 9.439607 2.145292 9.847987 5.544024 42 H 1.081150 6.945816 5.172680 8.202876 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472399 44 H 3.136140 8.483325 6.223775 8.498363 1.081456 45 H 9.005970 2.731113 11.351989 2.165336 9.430453 46 H 7.377117 4.041456 8.868292 2.147004 7.039459 47 H 10.741288 5.070965 13.204119 3.408789 10.785280 48 H 9.438650 5.900824 11.160649 3.409767 8.788968 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520990 8.393964 33 H 5.726909 4.968743 6.830284 6.206165 7.042073 34 H 7.077997 6.518577 8.298421 7.825344 8.634181 35 H 6.239150 4.685560 7.179506 5.872982 7.027572 36 H 7.693919 6.363920 8.753236 7.604943 8.719594 37 H 6.520968 5.546271 7.618164 6.798625 7.744326 38 H 6.947246 5.287088 7.803142 6.362814 7.553240 39 H 8.816965 7.036616 9.704629 8.113031 9.396322 40 H 11.152711 10.249100 12.390742 11.580713 12.592611 41 H 11.227075 9.504569 12.162633 10.585351 11.875644 42 H 9.175480 8.528796 10.292013 9.718037 10.544313 43 H 2.920388 4.323114 4.256625 5.323687 5.300929 44 H 9.611919 8.158317 10.322179 8.977838 10.035270 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359702 3.254422 0.000000 34 H 9.995472 2.607710 1.779207 0.000000 35 H 8.269379 3.059453 4.260700 4.746757 0.000000 36 H 9.998989 2.497797 4.715413 4.528806 1.776171 37 H 9.053549 2.474963 4.853547 4.877972 1.774253 38 H 8.720695 4.034410 2.598004 3.460426 3.488483 39 H 10.545589 4.314894 4.529922 4.582021 3.542639 40 H 13.950585 4.493968 6.149611 4.651046 6.443973 41 H 13.021041 5.801969 6.602777 6.117936 5.556880 42 H 11.815305 4.914419 3.582832 2.547754 6.843740 43 H 6.635424 5.144818 4.667962 5.394805 5.924296 44 H 11.012716 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914001 7.086197 6.709219 46 H 4.597525 5.574536 4.499264 6.023872 3.819670 47 H 2.675549 8.954858 7.709770 9.131229 8.201741 48 H 2.676028 8.049928 6.707727 8.356718 6.084916 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939762 6.139089 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694185 43 H 6.815407 5.592005 6.667461 8.346796 9.353483 44 H 7.264906 8.338173 3.664634 4.667076 7.150658 45 H 8.008645 6.741311 7.464027 9.318912 11.187811 46 H 5.527975 4.924975 4.392415 6.023752 9.496639 47 H 9.741282 8.536229 8.827642 10.760013 13.291287 48 H 7.847358 7.205697 6.459273 8.091247 11.925076 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812580 4.167134 9.292798 0.000000 45 H 11.663414 9.204555 2.256694 10.073634 0.000000 46 H 8.488638 7.991764 4.794800 7.426563 4.297770 47 H 13.212229 11.095337 4.704870 11.240344 2.452714 48 H 10.531467 10.134419 6.345759 8.960423 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799747372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 720. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000003070 -0.000002111 2 9 0.000000395 -0.000002204 -0.000000512 3 9 -0.000000286 0.000001474 0.000000249 4 8 -0.000000273 0.000001471 0.000000636 5 7 0.000000045 -0.000000884 0.000002992 6 7 0.000000015 -0.000000269 -0.000001440 7 7 -0.000000153 0.000000400 0.000003762 8 7 0.000000003 -0.000001004 0.000005401 9 7 -0.000000401 0.000002206 -0.000000562 10 6 -0.000000039 0.000000105 0.000000150 11 6 0.000000123 -0.000000380 -0.000001576 12 6 0.000000195 -0.000001287 0.000001364 13 6 -0.000000100 0.000000449 0.000000206 14 6 -0.000000122 0.000001063 -0.000002741 15 6 0.000000253 -0.000001048 -0.000001666 16 6 0.000000164 -0.000000695 -0.000000115 17 6 -0.000000353 0.000001988 0.000000557 18 6 0.000000262 -0.000001218 -0.000001626 19 6 0.000000074 -0.000000397 -0.000000109 20 6 -0.000000420 0.000002362 0.000000556 21 6 0.000000233 -0.000001781 0.000003961 22 6 0.000000527 -0.000002793 -0.000001938 23 6 -0.000000204 0.000001153 0.000000236 24 6 0.000000148 -0.000000500 -0.000001386 25 6 -0.000000124 0.000000291 0.000005110 26 6 0.000000288 -0.000001376 -0.000001649 27 6 -0.000000179 0.000001089 -0.000000941 28 6 0.000000143 -0.000000684 -0.000001444 29 6 -0.000000286 0.000001793 -0.000000719 30 6 -0.000000146 0.000000908 -0.000000981 31 6 -0.000000227 0.000001645 -0.000000774 32 1 0.000000276 -0.000001298 -0.000001972 33 1 0.000000223 -0.000001433 0.000001414 34 1 0.000000398 -0.000002401 0.000000993 35 1 -0.000000301 0.000001997 -0.000002382 36 1 -0.000000202 0.000001548 -0.000002723 37 1 -0.000000027 0.000000691 -0.000003978 38 1 -0.000000313 0.000001517 0.000001800 39 1 -0.000000539 0.000002910 0.000000789 40 1 0.000000241 -0.000001332 -0.000000376 41 1 -0.000000649 0.000003552 0.000000839 42 1 0.000000424 -0.000002863 0.000003577 43 1 0.000000722 -0.000003763 -0.000002162 44 1 -0.000000369 0.000001251 0.000006063 45 1 0.000000509 -0.000002611 -0.000002059 46 1 -0.000000304 0.000001771 -0.000000720 47 1 0.000000289 -0.000001375 -0.000001662 48 1 -0.000000530 0.000003032 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 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 0.000000068 RMS 0.000000016 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= 2.23D-11 DEPred=-1.74D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.56373687D-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: 0.62743 0.37257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.092150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716881 2.570076 2 9 0 -3.569143 -1.124050 1.740372 3 9 0 -7.011475 -1.113603 -1.428646 4 8 0 -0.871651 0.275442 -1.264317 5 7 0 -2.122067 2.042586 0.714931 6 7 0 1.547887 -1.021101 0.236550 7 7 0 -1.813701 2.737686 -0.402152 8 7 0 -3.474245 3.765179 0.724604 9 7 0 8.648131 0.957595 -1.666379 10 6 0 -1.559277 -0.214786 -0.140719 11 6 0 -0.888224 -1.566558 0.262678 12 6 0 -1.431728 0.804092 1.016681 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806523 -2.523759 -0.929620 15 6 0 0.476515 -1.386717 0.873047 16 6 0 -3.968857 -0.899540 0.467971 17 6 0 -3.518354 -0.256799 -1.770156 18 6 0 2.650206 -0.972066 1.061017 19 6 0 -5.304776 -1.125913 0.179652 20 6 0 -4.850678 -0.470456 -2.111015 21 6 0 -3.113228 2.666944 1.370252 22 6 0 2.403006 -1.318239 2.367222 23 6 0 -5.723123 -0.901916 -1.123828 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654859 3.758622 -0.352602 26 6 0 5.122842 -0.581212 1.259915 27 6 0 4.015314 -0.150154 -0.842168 28 6 0 6.332343 -0.190419 0.709811 29 6 0 5.219928 0.242369 -1.403893 30 6 0 6.388328 0.225268 -0.629188 31 6 0 7.633876 0.628828 -1.201112 32 1 0 -1.530540 -2.010858 1.029093 33 1 0 -0.372757 1.027411 1.169511 34 1 0 -1.852050 0.410574 1.942026 35 1 0 -0.151250 -2.114458 -1.699841 36 1 0 -1.797562 -2.688145 -1.360252 37 1 0 -0.407130 -3.488991 -0.607524 38 1 0 -1.065084 1.231410 -1.326224 39 1 0 -2.813442 0.072271 -2.525209 40 1 0 -5.990429 -1.464579 0.947116 41 1 0 -5.210736 -0.308470 -3.120714 42 1 0 -3.527648 2.296573 2.297596 43 1 0 3.086167 -1.357591 3.203585 44 1 0 -2.668032 4.520424 -1.120086 45 1 0 5.101836 -0.905853 2.294921 46 1 0 3.106835 -0.138672 -1.433649 47 1 0 7.236270 -0.206959 1.309253 48 1 0 5.262431 0.563460 -2.439298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081766 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334423 8.720327 3.128544 4.804538 7 N 5.937192 4.752367 6.550036 2.773704 1.351343 8 N 7.162653 4.994532 6.399296 4.786185 2.189932 9 N 9.353059 12.853053 15.797773 9.552656 11.083547 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678124 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258188 9.978303 4.400788 5.655307 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836207 6.109231 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143081 5.873798 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637319 11.138140 5.197245 6.608149 25 C 7.079318 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722162 12.439994 6.560454 7.724638 27 C 4.975927 8.071058 11.084326 4.923594 6.700755 28 C 6.078851 9.998657 13.545581 7.484099 8.744335 29 C 6.293704 9.434048 12.306360 6.093268 7.850802 30 C 6.767360 10.324083 13.490234 7.287880 8.805460 31 C 8.192129 11.714629 14.750395 8.513100 10.042329 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279248 3.895067 7.443584 2.595741 2.072996 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949542 6.938151 2.533827 5.195793 36 H 4.783437 3.898559 5.446902 3.106342 5.176051 37 H 3.817936 4.593897 7.066406 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465960 6.136060 4.881242 2.131899 43 H 2.446990 6.818261 11.112131 6.188155 6.699276 44 H 8.012785 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691433 12.674400 7.053097 7.960807 46 H 4.906617 7.457483 10.165171 4.003562 6.059348 47 H 6.777928 10.852827 14.536724 8.520232 9.643244 48 H 7.117244 9.915342 12.429108 6.252239 8.165034 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687233 12.670886 0.000000 10 C 3.232172 2.974924 4.500668 10.387170 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431968 1.547241 13 C 4.673631 3.425574 4.414787 11.831377 1.535104 14 C 3.026744 5.382884 7.028794 10.102134 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316390 4.697883 12.930305 2.577881 17 C 5.502529 3.707319 4.733083 12.227383 2.548493 18 C 1.377410 5.985783 7.750069 6.865667 4.442678 19 C 6.853700 5.239608 5.250771 14.227876 3.868017 20 C 6.837829 4.736625 5.279764 13.581417 3.844575 21 C 6.050863 2.198907 1.324127 12.266726 3.605852 22 C 2.315013 6.473066 7.942381 7.775021 4.817371 23 C 7.398136 5.389907 5.500539 14.501210 4.333159 24 C 2.454108 6.699945 8.594398 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718761 4.127126 26 C 3.744474 7.867222 9.648190 4.833092 6.837160 27 C 2.830261 6.520020 8.595238 4.834193 5.618921 28 C 4.879040 8.727446 10.574316 3.510996 7.937359 29 C 4.215602 7.530075 9.619217 3.511841 6.911021 30 C 5.072752 8.581205 10.565702 2.592061 7.974752 31 C 6.467488 9.712999 11.701942 1.163303 9.292479 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959001 2.733402 4.160834 9.456404 2.160460 34 H 4.064223 3.303346 3.920077 11.116368 2.194224 35 H 2.798590 5.290656 7.175678 9.320286 2.832340 36 H 4.064584 5.509797 6.985934 11.067866 2.767949 37 H 3.259606 6.386872 7.987787 10.143523 3.502252 38 H 3.787306 1.919167 4.053385 9.723026 1.934201 39 H 5.276738 3.551238 4.963418 11.527751 2.709451 40 H 7.584707 6.076563 5.807844 15.066013 4.730801 41 H 7.580109 5.311261 5.864852 13.992363 4.714054 42 H 6.404367 3.228132 2.152663 12.874610 4.015818 43 H 3.358992 7.333577 8.684879 7.746746 5.836996 44 H 7.093866 2.103204 2.150176 11.876353 4.960919 45 H 4.108616 8.268872 9.891087 5.633875 7.126032 46 H 2.449196 5.792158 7.950391 5.653489 4.842526 47 H 5.845616 9.669634 11.438305 3.493412 8.914265 48 H 4.844464 7.677817 9.828061 3.495099 7.240499 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451841 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573360 7.050612 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703777 8.343263 6.612482 4.731476 27 C 5.222219 5.834053 7.068990 5.375106 4.122397 28 C 7.364121 7.833520 9.448038 7.687368 5.979005 29 C 6.584770 7.100651 8.339046 6.647895 5.508026 30 C 7.546806 8.012316 9.451809 7.708001 6.309100 31 C 8.921244 9.334587 10.751230 9.014036 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359824 6.873520 8.608870 6.922715 4.862772 46 H 4.569122 5.243231 6.226854 4.610537 3.714438 47 H 8.303688 8.731668 10.430337 8.664100 6.875783 48 H 7.047567 7.537470 8.590390 6.974399 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309822 6.823137 4.539403 4.998124 22 C 6.662064 7.301169 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806376 1.470258 9.272540 9.174833 25 C 4.909013 4.344961 7.247168 5.582475 5.079246 26 C 9.131676 9.162797 2.511226 10.497566 10.528369 27 C 8.125579 7.591357 2.482171 9.426574 8.962053 28 C 10.328411 10.158292 3.780536 11.686692 11.536700 29 C 9.446777 8.760188 3.762194 10.730760 10.120536 30 C 10.475697 9.983814 4.273635 11.798669 11.357601 31 C 11.821386 11.201803 5.702373 13.129902 12.565844 32 H 2.737749 3.855376 4.307987 3.968568 4.822492 33 H 4.139715 4.492841 3.626015 5.471877 5.749543 34 H 2.893114 4.123379 4.791470 4.169900 5.118118 35 H 4.555168 3.846197 4.095797 5.573916 4.995641 36 H 3.355000 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634490 4.297237 5.494609 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802749 7.097817 4.399691 5.370541 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536675 45 H 9.252851 9.552686 2.745431 10.621693 10.892859 46 H 7.366172 6.634781 2.669534 8.621634 7.993179 47 H 11.257988 11.186920 4.656070 12.625304 12.564314 48 H 9.788220 8.844363 4.629661 11.017202 10.171122 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812900 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936441 0.000000 26 C 8.854126 3.027681 11.109457 1.403571 9.051354 27 C 7.977905 3.776791 9.771471 1.403093 7.746575 28 C 9.890375 4.411200 12.214857 2.425722 9.873878 29 C 9.111308 4.959018 11.006280 2.426447 8.688010 30 C 10.011948 5.219548 12.173843 2.803580 9.712895 31 C 11.236818 6.624657 13.444649 4.232337 10.787662 32 H 4.950063 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826414 6.132547 4.651834 3.870960 34 H 2.647395 4.612493 5.109530 6.054386 4.137541 35 H 6.407854 4.868182 5.731302 4.899210 6.525042 36 H 6.153342 5.780613 4.319321 6.397740 6.581119 37 H 7.009287 4.632293 5.934586 5.357814 7.592442 38 H 3.677857 5.671852 5.127316 5.626449 3.140401 39 H 4.690077 7.285653 3.373301 7.430875 4.281886 40 H 5.052407 8.513981 2.162603 9.986604 6.332229 41 H 5.781126 9.439606 2.145292 9.847986 5.544023 42 H 1.081150 6.945817 5.172677 8.202888 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472395 44 H 3.136140 8.483322 6.223775 8.498371 1.081456 45 H 9.005952 2.731112 11.351987 2.165336 9.430431 46 H 7.377162 4.041457 8.868297 2.147004 7.039509 47 H 10.741282 5.070965 13.204117 3.408789 10.785269 48 H 9.438696 5.900825 11.160653 3.409767 8.789018 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141688 8.077182 7.520989 8.393964 33 H 5.726906 4.968771 6.830286 6.206192 7.042089 34 H 7.077997 6.518598 8.298424 7.825366 8.634194 35 H 6.239154 4.685547 7.179508 5.872970 7.027567 36 H 7.693922 6.363910 8.753238 7.604932 8.719589 37 H 6.520974 5.546251 7.618166 6.798605 7.744316 38 H 6.947240 5.287105 7.803139 6.362831 7.553247 39 H 8.816961 7.036619 9.704625 8.113034 9.396322 40 H 11.152712 10.249105 12.390744 11.580718 12.592615 41 H 11.227072 9.504570 12.162629 10.585351 11.875642 42 H 9.175479 8.528826 10.292017 9.718069 10.544333 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611910 8.158350 10.322177 8.977874 10.035288 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359718 3.254421 0.000000 34 H 9.995487 2.607709 1.779207 0.000000 35 H 8.269373 3.059453 4.260703 4.746757 0.000000 36 H 9.998983 2.497796 4.715414 4.528805 1.776171 37 H 9.053538 2.474964 4.853548 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314896 4.529922 4.582021 3.542638 40 H 13.950589 4.493968 6.149611 4.651046 6.443970 41 H 13.021039 5.801971 6.602777 6.117936 5.556877 42 H 11.815327 4.914417 3.582832 2.547754 6.843739 43 H 6.635426 5.144819 4.667959 5.394805 5.924298 44 H 11.012738 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841913 5.913986 7.086187 6.709230 46 H 4.597525 5.574533 4.499305 6.023902 3.819647 47 H 2.675549 8.954859 7.709766 9.131227 8.201747 48 H 2.676028 8.049925 6.707763 8.356746 6.084897 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939757 6.139087 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358830 4.694182 43 H 6.815408 5.592007 6.667457 8.346794 9.353486 44 H 7.264907 8.338174 3.664635 4.667074 7.150658 45 H 8.008655 6.741327 7.464013 9.318906 11.187811 46 H 5.527957 4.924943 4.392445 6.023759 9.496646 47 H 9.741287 8.536236 8.827634 10.760008 13.291288 48 H 7.847342 7.205669 6.459299 8.091252 11.925083 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812579 4.167134 9.292793 0.000000 45 H 11.663410 9.204539 2.256692 10.073610 0.000000 46 H 8.488640 7.991807 4.794802 7.426614 4.297770 47 H 13.212225 11.095334 4.704870 11.240331 2.452713 48 H 10.531468 10.134463 6.345761 8.960476 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797396800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3270 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3497 3067. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000581 -0.000003068 -0.000002119 2 9 0.000000414 -0.000002208 -0.000000461 3 9 -0.000000233 0.000001483 0.000000271 4 8 -0.000000292 0.000001461 0.000000620 5 7 0.000000190 -0.000000959 0.000002910 6 7 0.000000147 -0.000000241 -0.000001445 7 7 -0.000000239 0.000000420 0.000003780 8 7 0.000000023 -0.000000920 0.000005299 9 7 -0.000000396 0.000002210 -0.000000568 10 6 0.000000010 0.000000099 0.000000179 11 6 0.000000101 -0.000000346 -0.000001582 12 6 0.000000181 -0.000001268 0.000001390 13 6 -0.000000044 0.000000468 0.000000181 14 6 -0.000000114 0.000001056 -0.000002736 15 6 0.000000206 -0.000001098 -0.000001601 16 6 0.000000062 -0.000000722 -0.000000109 17 6 -0.000000394 0.000001988 0.000000504 18 6 0.000000251 -0.000001212 -0.000001620 19 6 0.000000078 -0.000000389 -0.000000128 20 6 -0.000000451 0.000002344 0.000000598 21 6 0.000000189 -0.000001769 0.000003994 22 6 0.000000563 -0.000002784 -0.000002008 23 6 -0.000000215 0.000001160 0.000000204 24 6 0.000000115 -0.000000502 -0.000001408 25 6 -0.000000121 0.000000264 0.000005158 26 6 0.000000230 -0.000001399 -0.000001679 27 6 -0.000000196 0.000001082 -0.000000869 28 6 0.000000160 -0.000000735 -0.000001333 29 6 -0.000000425 0.000001807 -0.000000770 30 6 -0.000000209 0.000000892 -0.000000941 31 6 -0.000000072 0.000001692 -0.000000838 32 1 0.000000267 -0.000001294 -0.000001973 33 1 0.000000214 -0.000001434 0.000001412 34 1 0.000000399 -0.000002408 0.000000994 35 1 -0.000000294 0.000002004 -0.000002389 36 1 -0.000000213 0.000001547 -0.000002727 37 1 -0.000000026 0.000000689 -0.000003972 38 1 -0.000000307 0.000001529 0.000001807 39 1 -0.000000526 0.000002906 0.000000788 40 1 0.000000242 -0.000001327 -0.000000383 41 1 -0.000000640 0.000003551 0.000000841 42 1 0.000000409 -0.000002885 0.000003622 43 1 0.000000705 -0.000003762 -0.000002171 44 1 -0.000000371 0.000001236 0.000006072 45 1 0.000000523 -0.000002630 -0.000002065 46 1 -0.000000281 0.000001794 -0.000000708 47 1 0.000000312 -0.000001389 -0.000001674 48 1 -0.000000514 0.000003066 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001650 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 0.000000028 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= 3.37D-11 DEPred=-5.09D-12 R=-6.61D+00 Trust test=-6.61D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.26547176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41703 0.58297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.834744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716887 2.570076 2 9 0 -3.569141 -1.124045 1.740375 3 9 0 -7.011477 -1.113602 -1.428640 4 8 0 -0.871651 0.275436 -1.264321 5 7 0 -2.122063 2.042587 0.714925 6 7 0 1.547886 -1.021102 0.236551 7 7 0 -1.813698 2.737683 -0.402161 8 7 0 -3.474237 3.765182 0.724596 9 7 0 8.648128 0.957608 -1.666374 10 6 0 -1.559276 -0.214789 -0.140721 11 6 0 -0.888225 -1.566560 0.262678 12 6 0 -1.431725 0.804092 1.016677 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806524 -2.523764 -0.929618 15 6 0 0.476514 -1.386720 0.873048 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518356 -0.256803 -1.770156 18 6 0 2.650205 -0.972068 1.061018 19 6 0 -5.304776 -1.125910 0.179656 20 6 0 -4.850680 -0.470459 -2.111013 21 6 0 -3.113221 2.666948 1.370247 22 6 0 2.403006 -1.318244 2.367222 23 6 0 -5.723125 -0.901916 -1.123823 24 6 0 3.945438 -0.566071 0.496041 25 6 0 -2.654854 3.758621 -0.352612 26 6 0 5.122843 -0.581226 1.259911 27 6 0 4.015310 -0.150137 -0.842162 28 6 0 6.332344 -0.190430 0.709809 29 6 0 5.219923 0.242390 -1.403886 30 6 0 6.388325 0.225275 -0.629185 31 6 0 7.633873 0.628838 -1.201108 32 1 0 -1.530542 -2.010858 1.029094 33 1 0 -0.372753 1.027410 1.169505 34 1 0 -1.852047 0.410577 1.942023 35 1 0 -0.151251 -2.114464 -1.699839 36 1 0 -1.797564 -2.688149 -1.360249 37 1 0 -0.407133 -3.488996 -0.607520 38 1 0 -1.065084 1.231405 -1.326229 39 1 0 -2.813444 0.072264 -2.525210 40 1 0 -5.990430 -1.464572 0.947123 41 1 0 -5.210739 -0.308475 -3.120712 42 1 0 -3.527640 2.296580 2.297592 43 1 0 3.086167 -1.357596 3.203585 44 1 0 -2.668027 4.520421 -1.120097 45 1 0 5.101840 -0.905883 2.294913 46 1 0 3.106828 -0.138644 -1.433639 47 1 0 7.236273 -0.206982 1.309247 48 1 0 5.262423 0.563494 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081770 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720327 3.128544 4.804534 7 N 5.937196 4.752366 6.550035 2.773704 1.351343 8 N 7.162657 4.994532 6.399298 4.786186 2.189932 9 N 9.353059 12.853049 15.797773 9.552654 11.083536 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965118 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008094 10.152977 5.143083 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637316 11.138140 5.197245 6.608144 25 C 7.079322 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722161 12.439995 6.560456 7.724641 27 C 4.975927 8.071053 11.084324 4.923588 6.700739 28 C 6.078851 9.998656 13.545581 7.484101 8.744334 29 C 6.293704 9.434043 12.306359 6.093262 7.850785 30 C 6.767360 10.324079 13.490234 7.287878 8.805450 31 C 8.192128 11.714625 14.750395 8.513098 10.042318 32 H 2.768075 2.334148 6.073399 3.304698 4.108407 33 H 3.279253 3.895067 7.443584 2.595742 2.072996 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949543 6.938154 2.533826 5.195793 36 H 4.783436 3.898561 5.446904 3.106341 5.176052 37 H 3.817932 4.593898 7.066406 3.849430 5.940391 38 H 5.212332 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465961 6.136063 4.881242 2.131899 43 H 2.446991 6.818259 11.112131 6.188158 6.699278 44 H 8.012789 6.391737 7.120602 4.611688 3.131301 45 H 4.435237 8.691434 12.674401 7.053103 7.960817 46 H 4.906616 7.457476 10.165169 4.003552 6.059323 47 H 6.777928 10.852827 14.536725 8.520236 9.643247 48 H 7.117244 9.915336 12.429106 6.252231 8.165010 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687221 12.670870 0.000000 10 C 3.232171 2.974924 4.500668 10.387166 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580225 2.428534 3.609047 10.431959 1.547241 13 C 4.673630 3.425574 4.414788 11.831375 1.535104 14 C 3.026745 5.382883 7.028794 10.102138 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697884 12.930302 2.577881 17 C 5.502529 3.707319 4.733085 12.227382 2.548493 18 C 1.377410 5.985782 7.750066 6.865667 4.442677 19 C 6.853699 5.239608 5.250772 14.227874 3.868017 20 C 6.837829 4.736625 5.279766 13.581417 3.844575 21 C 6.050859 2.198907 1.324127 12.266712 3.605853 22 C 2.315013 6.473069 7.942382 7.775021 4.817372 23 C 7.398136 5.389907 5.500541 14.501210 4.333159 24 C 2.454108 6.699940 8.594392 5.395640 5.552543 25 C 6.391860 1.323749 1.353444 11.718747 4.127126 26 C 3.744473 7.867226 9.648193 4.833093 6.837161 27 C 2.830262 6.520003 8.595218 4.834193 5.618915 28 C 4.879040 8.727447 10.574314 3.510996 7.937359 29 C 4.215602 7.530057 9.619195 3.511841 6.911015 30 C 5.072752 8.581196 10.565690 2.592061 7.974749 31 C 6.467488 9.712988 11.701927 1.163303 9.292476 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958996 2.733403 4.160834 9.456393 2.160460 34 H 4.064219 3.303346 3.920077 11.116359 2.194224 35 H 2.798591 5.290655 7.175679 9.320290 2.832340 36 H 4.064585 5.509796 6.985935 11.067870 2.767949 37 H 3.259609 6.386871 7.987788 10.143530 3.502252 38 H 3.787305 1.919167 4.053385 9.723021 1.934201 39 H 5.276738 3.551238 4.963420 11.527751 2.709451 40 H 7.584706 6.076562 5.807845 15.066011 4.730802 41 H 7.580110 5.311261 5.864854 13.992364 4.714054 42 H 6.404363 3.228132 2.152663 12.874595 4.015819 43 H 3.358992 7.333579 8.684880 7.746746 5.836997 44 H 7.093863 2.103204 2.150176 11.876338 4.960919 45 H 4.108615 8.268884 9.891099 5.633875 7.126036 46 H 2.449197 5.792131 7.950362 5.653489 4.842516 47 H 5.845615 9.669640 11.438310 3.493412 8.914267 48 H 4.844464 7.677790 9.828031 3.495099 7.240491 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573355 7.050611 5.333498 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703778 8.343264 6.612480 4.731476 27 C 5.222220 5.834040 7.068986 5.375113 4.122397 28 C 7.364121 7.833519 9.448038 7.687367 5.979005 29 C 6.584771 7.100638 8.339042 6.647902 5.508026 30 C 7.546806 8.012308 9.451807 7.708004 6.309100 31 C 8.921244 9.334578 10.751228 9.014040 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129725 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873527 8.608872 6.922709 4.862771 46 H 4.569123 5.243211 6.226848 4.610549 3.714438 47 H 8.303688 8.731670 10.430339 8.664097 6.875783 48 H 7.047568 7.537452 8.590385 6.974409 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385299 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823133 4.539405 4.998126 22 C 6.662064 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272539 9.174833 25 C 4.909013 4.344962 7.247166 5.582476 5.079246 26 C 9.131676 9.162799 2.511226 10.497566 10.528370 27 C 8.125575 7.591355 2.482171 9.426571 8.962052 28 C 10.328410 10.158293 3.780536 11.686691 11.536702 29 C 9.446773 8.760186 3.762194 10.730757 10.120535 30 C 10.475695 9.983814 4.273635 11.798667 11.357601 31 C 11.821383 11.201802 5.702373 13.129901 12.565844 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139714 4.492841 3.626012 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995643 36 H 3.355002 3.006757 5.346973 4.136718 3.847507 37 H 4.532974 4.634490 4.297238 5.494609 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709090 4.802752 7.097813 4.399693 5.370544 43 H 7.580682 8.340836 2.220200 8.922205 9.592992 44 H 5.795695 4.895662 7.950365 6.365757 5.536675 45 H 9.252853 9.552688 2.745431 10.621694 10.892862 46 H 7.366166 6.634777 2.669534 8.621630 7.993177 47 H 11.257988 11.186923 4.656070 12.625304 12.564316 48 H 9.788215 8.844359 4.629661 11.017198 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812894 2.538933 9.809070 0.000000 25 C 2.090476 7.665116 5.632908 7.936436 0.000000 26 C 8.854127 3.027681 11.109458 1.403571 9.051358 27 C 7.977886 3.776790 9.771469 1.403093 7.746556 28 C 9.890373 4.411200 12.214857 2.425722 9.873878 29 C 9.111288 4.959018 11.006278 2.426447 8.687989 30 C 10.011936 5.219548 12.173842 2.803580 9.712884 31 C 11.236805 6.624657 13.444648 4.232337 10.787649 32 H 4.950063 4.212255 4.841751 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651828 3.870960 34 H 2.647395 4.612492 5.109530 6.054381 4.137541 35 H 6.407855 4.868181 5.731304 4.899211 6.525042 36 H 6.153343 5.780612 4.319323 6.397742 6.581118 37 H 7.009288 4.632292 5.934587 5.357817 7.592442 38 H 3.677857 5.671855 5.127316 5.626448 3.140401 39 H 4.690079 7.285654 3.373301 7.430875 4.281887 40 H 5.052408 8.513980 2.162603 9.986603 6.332229 41 H 5.781128 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945816 5.172679 8.202880 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472398 44 H 3.136140 8.483324 6.223775 8.498366 1.081456 45 H 9.005962 2.731113 11.351988 2.165336 9.430444 46 H 7.377136 4.041456 8.868294 2.147004 7.039479 47 H 10.741285 5.070965 13.204118 3.408790 10.785275 48 H 9.438669 5.900824 11.160651 3.409767 8.788988 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520990 8.393964 33 H 5.726907 4.968754 6.830284 6.206176 7.042080 34 H 7.077997 6.518585 8.298422 7.825353 8.634186 35 H 6.239152 4.685554 7.179507 5.872977 7.027570 36 H 7.693920 6.363916 8.753237 7.604938 8.719592 37 H 6.520971 5.546263 7.618165 6.798617 7.744322 38 H 6.947244 5.287095 7.803141 6.362821 7.553242 39 H 8.816964 7.036618 9.704627 8.113032 9.396322 40 H 11.152712 10.249102 12.390743 11.580715 12.592613 41 H 11.227074 9.504570 12.162631 10.585351 11.875643 42 H 9.175479 8.528808 10.292014 9.718050 10.544320 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611915 8.158330 10.322178 8.977853 10.035277 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359708 3.254422 0.000000 34 H 9.995478 2.607710 1.779207 0.000000 35 H 8.269377 3.059453 4.260701 4.746757 0.000000 36 H 9.998987 2.497797 4.715414 4.528805 1.776171 37 H 9.053545 2.474963 4.853547 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460426 3.488483 39 H 10.545589 4.314895 4.529922 4.582021 3.542639 40 H 13.950587 4.493968 6.149611 4.651046 6.443972 41 H 13.021041 5.801970 6.602777 6.117936 5.556879 42 H 11.815313 4.914419 3.582832 2.547754 6.843740 43 H 6.635425 5.144818 4.667961 5.394805 5.924296 44 H 11.012725 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.913995 7.086193 6.709223 46 H 4.597525 5.574535 4.499281 6.023884 3.819661 47 H 2.675550 8.954858 7.709768 9.131228 8.201744 48 H 2.676028 8.049927 6.707742 8.356730 6.084908 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358832 4.694185 43 H 6.815408 5.592005 6.667460 8.346795 9.353484 44 H 7.264906 8.338174 3.664635 4.667075 7.150658 45 H 8.008649 6.741318 7.464021 9.318909 11.187811 46 H 5.527968 4.924962 4.392427 6.023755 9.496642 47 H 9.741284 8.536232 8.827639 10.760011 13.291287 48 H 7.847351 7.205686 6.459283 8.091249 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812580 4.167134 9.292796 0.000000 45 H 11.663412 9.204548 2.256693 10.073624 0.000000 46 H 8.488639 7.991781 4.794801 7.426584 4.297770 47 H 13.212227 11.095335 4.704870 11.240339 2.452714 48 H 10.531467 10.134437 6.345760 8.960445 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798710958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2438 721. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000594 -0.000003073 -0.000002106 2 9 0.000000396 -0.000002208 -0.000000487 3 9 -0.000000281 0.000001476 0.000000252 4 8 -0.000000274 0.000001459 0.000000621 5 7 0.000000076 -0.000000958 0.000003033 6 7 0.000000074 -0.000000277 -0.000001442 7 7 -0.000000150 0.000000396 0.000003771 8 7 0.000000054 -0.000001002 0.000005328 9 7 -0.000000381 0.000002212 -0.000000573 10 6 -0.000000034 0.000000091 0.000000186 11 6 0.000000098 -0.000000364 -0.000001570 12 6 0.000000198 -0.000001280 0.000001366 13 6 -0.000000105 0.000000450 0.000000189 14 6 -0.000000124 0.000001063 -0.000002735 15 6 0.000000226 -0.000001047 -0.000001653 16 6 0.000000144 -0.000000691 -0.000000154 17 6 -0.000000341 0.000001987 0.000000574 18 6 0.000000244 -0.000001213 -0.000001612 19 6 0.000000082 -0.000000396 -0.000000105 20 6 -0.000000425 0.000002360 0.000000557 21 6 0.000000235 -0.000001757 0.000003925 22 6 0.000000542 -0.000002784 -0.000001968 23 6 -0.000000212 0.000001148 0.000000245 24 6 0.000000126 -0.000000504 -0.000001408 25 6 -0.000000210 0.000000356 0.000005157 26 6 0.000000305 -0.000001377 -0.000001674 27 6 -0.000000167 0.000001102 -0.000000928 28 6 0.000000161 -0.000000683 -0.000001486 29 6 -0.000000278 0.000001803 -0.000000690 30 6 -0.000000147 0.000000903 -0.000000959 31 6 -0.000000286 0.000001626 -0.000000746 32 1 0.000000284 -0.000001299 -0.000001978 33 1 0.000000217 -0.000001432 0.000001414 34 1 0.000000404 -0.000002392 0.000000979 35 1 -0.000000294 0.000002000 -0.000002390 36 1 -0.000000205 0.000001546 -0.000002726 37 1 -0.000000024 0.000000687 -0.000003977 38 1 -0.000000312 0.000001528 0.000001799 39 1 -0.000000536 0.000002912 0.000000786 40 1 0.000000242 -0.000001332 -0.000000381 41 1 -0.000000652 0.000003553 0.000000833 42 1 0.000000423 -0.000002869 0.000003585 43 1 0.000000720 -0.000003763 -0.000002164 44 1 -0.000000363 0.000001231 0.000006075 45 1 0.000000508 -0.000002616 -0.000002044 46 1 -0.000000298 0.000001772 -0.000000716 47 1 0.000000277 -0.000001376 -0.000001670 48 1 -0.000000529 0.000003034 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 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 0.000000035 RMS 0.000000008 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= -7.23D-11 DEPred=-4.83D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.15359554D-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: 0.81185 0.18815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 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1.89081 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 -0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 -0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 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2.11042 A73 2.07346 0.00000 -0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 -0.00000 0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 -0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 -0.00000 0.00000 3.13489 D5 -2.80169 0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 -0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 -0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 -0.00000 -0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 -0.00000 -0.00000 -0.00000 1.10346 D12 -3.12112 -0.00000 -0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 -0.00000 -0.00000 -0.00000 -0.00000 2.12440 D14 -2.07224 0.00000 -0.00000 -0.00000 -0.00000 -2.07224 D15 -0.01364 -0.00000 -0.00000 -0.00000 -0.00000 -0.01364 D16 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11442 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 -0.00000 -0.00000 0.00000 -0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 -0.00000 0.00000 0.00416 D23 -3.13474 -0.00000 -0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 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0.00000 0.00006 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 -0.00000 -0.00000 -0.00000 -3.13771 D102 0.00961 -0.00000 -0.00000 -0.00000 -0.00000 0.00961 D103 0.00334 -0.00000 -0.00000 -0.00000 -0.00000 0.00334 D104 -3.13253 -0.00000 -0.00000 0.00000 -0.00000 -3.13253 D105 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 -0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 -0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? 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=-4.686722D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716881 2.570077 2 9 0 -3.569143 -1.124048 1.740373 3 9 0 -7.011475 -1.113604 -1.428645 4 8 0 -0.871651 0.275439 -1.264318 5 7 0 -2.122066 2.042587 0.714929 6 7 0 1.547886 -1.021101 0.236551 7 7 0 -1.813701 2.737685 -0.402156 8 7 0 -3.474244 3.765180 0.724599 9 7 0 8.648130 0.957598 -1.666378 10 6 0 -1.559276 -0.214787 -0.140719 11 6 0 -0.888224 -1.566558 0.262679 12 6 0 -1.431728 0.804093 1.016679 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806523 -2.523761 -0.929617 15 6 0 0.476515 -1.386717 0.873049 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518354 -0.256801 -1.770156 18 6 0 2.650206 -0.972066 1.061018 19 6 0 -5.304776 -1.125913 0.179653 20 6 0 -4.850678 -0.470458 -2.111015 21 6 0 -3.113227 2.666946 1.370249 22 6 0 2.403006 -1.318239 2.367223 23 6 0 -5.723123 -0.901917 -1.123827 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654858 3.758621 -0.352607 26 6 0 5.122844 -0.581223 1.259911 27 6 0 4.015312 -0.150142 -0.842164 28 6 0 6.332345 -0.190429 0.709808 29 6 0 5.219925 0.242382 -1.403889 30 6 0 6.388327 0.225270 -0.629187 31 6 0 7.633875 0.628831 -1.201112 32 1 0 -1.530541 -2.010857 1.029095 33 1 0 -0.372756 1.027412 1.169509 34 1 0 -1.852050 0.410576 1.942025 35 1 0 -0.151250 -2.114461 -1.699839 36 1 0 -1.797563 -2.688147 -1.360249 37 1 0 -0.407130 -3.488993 -0.607520 38 1 0 -1.065084 1.231408 -1.326226 39 1 0 -2.813442 0.072268 -2.525210 40 1 0 -5.990430 -1.464577 0.947118 41 1 0 -5.210737 -0.308473 -3.120714 42 1 0 -3.527647 2.296576 2.297593 43 1 0 3.086167 -1.357589 3.203586 44 1 0 -2.668031 4.520423 -1.120092 45 1 0 5.101840 -0.905875 2.294915 46 1 0 3.106830 -0.138652 -1.433642 47 1 0 7.236273 -0.206979 1.309247 48 1 0 5.262426 0.563482 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081767 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334423 8.720327 3.128544 4.804537 7 N 5.937193 4.752367 6.550036 2.773704 1.351343 8 N 7.162654 4.994532 6.399297 4.786185 2.189932 9 N 9.353059 12.853053 15.797773 9.552655 11.083544 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678125 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089024 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258188 9.978303 4.400788 5.655307 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143081 5.873798 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637319 11.138140 5.197245 6.608148 25 C 7.079319 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722163 12.439995 6.560455 7.724643 27 C 4.975927 8.071056 11.084324 4.923590 6.700747 28 C 6.078851 9.998658 13.545581 7.484101 8.744339 29 C 6.293704 9.434046 12.306359 6.093264 7.850794 30 C 6.767360 10.324082 13.490234 7.287880 8.805458 31 C 8.192128 11.714629 14.750394 8.513099 10.042326 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279249 3.895068 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949542 6.938151 2.533827 5.195793 36 H 4.783437 3.898559 5.446902 3.106342 5.176052 37 H 3.817935 4.593897 7.066406 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872049 3.465961 6.136060 4.881242 2.131899 43 H 2.446991 6.818261 11.112132 6.188156 6.699277 44 H 8.012786 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691435 12.674401 7.053101 7.960817 46 H 4.906616 7.457479 10.165169 4.003555 6.059333 47 H 6.777928 10.852829 14.536725 8.520235 9.643251 48 H 7.117244 9.915339 12.429106 6.252234 8.165021 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954744 2.254490 0.000000 9 N 7.612480 10.687229 12.670881 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580228 2.428534 3.609047 10.431965 1.547241 13 C 4.673630 3.425574 4.414788 11.831377 1.535104 14 C 3.026744 5.382884 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316390 4.697883 12.930304 2.577881 17 C 5.502529 3.707319 4.733083 12.227382 2.548493 18 C 1.377410 5.985783 7.750068 6.865667 4.442678 19 C 6.853700 5.239608 5.250771 14.227875 3.868017 20 C 6.837829 4.736625 5.279764 13.581417 3.844575 21 C 6.050862 2.198907 1.324127 12.266723 3.605852 22 C 2.315013 6.473067 7.942381 7.775021 4.817371 23 C 7.398136 5.389907 5.500539 14.501210 4.333159 24 C 2.454108 6.699944 8.594397 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718757 4.127126 26 C 3.744473 7.867228 9.648197 4.833093 6.837162 27 C 2.830262 6.520011 8.595227 4.834193 5.618918 28 C 4.879040 8.727450 10.574320 3.510996 7.937360 29 C 4.215602 7.530066 9.619207 3.511841 6.911018 30 C 5.072752 8.581202 10.565699 2.592061 7.974751 31 C 6.467488 9.712996 11.701938 1.163303 9.292478 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959000 2.733402 4.160834 9.456401 2.160460 34 H 4.064223 3.303346 3.920077 11.116366 2.194224 35 H 2.798590 5.290656 7.175678 9.320288 2.832340 36 H 4.064584 5.509797 6.985935 11.067867 2.767949 37 H 3.259607 6.386872 7.987787 10.143525 3.502252 38 H 3.787305 1.919167 4.053385 9.723024 1.934201 39 H 5.276738 3.551238 4.963418 11.527751 2.709451 40 H 7.584707 6.076563 5.807845 15.066012 4.730802 41 H 7.580109 5.311261 5.864852 13.992363 4.714054 42 H 6.404367 3.228132 2.152663 12.874606 4.015818 43 H 3.358992 7.333577 8.684879 7.746746 5.836996 44 H 7.093865 2.103204 2.150176 11.876348 4.960919 45 H 4.108616 8.268883 9.891100 5.633875 7.126036 46 H 2.449197 5.792141 7.950374 5.653489 4.842520 47 H 5.845615 9.669642 11.438314 3.493412 8.914267 48 H 4.844464 7.677802 9.828045 3.495099 7.240494 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451841 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941633 5.573359 7.050612 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703781 8.343265 6.612479 4.731476 27 C 5.222220 5.834047 7.068988 5.375110 4.122397 28 C 7.364121 7.833522 9.448039 7.687366 5.979005 29 C 6.584771 7.100645 8.339043 6.647899 5.508026 30 C 7.546806 8.012314 9.451809 7.708002 6.309100 31 C 8.921244 9.334585 10.751230 9.014037 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940815 6.407422 5.623992 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873528 8.608872 6.922710 4.862771 46 H 4.569123 5.243220 6.226850 4.610545 3.714438 47 H 8.303688 8.731673 10.430339 8.664096 6.875783 48 H 7.047568 7.537461 8.590387 6.974405 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309822 6.823136 4.539403 4.998124 22 C 6.662064 7.301169 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174833 25 C 4.909013 4.344961 7.247168 5.582476 5.079246 26 C 9.131677 9.162798 2.511226 10.497567 10.528369 27 C 8.125577 7.591355 2.482171 9.426572 8.962051 28 C 10.328411 10.158292 3.780536 11.686692 11.536701 29 C 9.446775 8.760186 3.762194 10.730758 10.120535 30 C 10.475696 9.983814 4.273635 11.798668 11.357601 31 C 11.821385 11.201802 5.702373 13.129902 12.565844 32 H 2.737749 3.855375 4.307987 3.968568 4.822492 33 H 4.139715 4.492841 3.626015 5.471877 5.749543 34 H 2.893114 4.123379 4.791470 4.169901 5.118118 35 H 4.555168 3.846197 4.095797 5.573916 4.995641 36 H 3.355000 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634490 4.297237 5.494609 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802750 7.097817 4.399691 5.370541 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895662 7.950366 6.365757 5.536675 45 H 9.252853 9.552688 2.745431 10.621695 10.892861 46 H 7.366168 6.634777 2.669534 8.621631 7.993177 47 H 11.257990 11.186922 4.656070 12.625306 12.564315 48 H 9.788217 8.844360 4.629661 11.017199 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076294 8.854080 0.000000 24 C 7.812899 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936440 0.000000 26 C 8.854131 3.027681 11.109458 1.403571 9.051360 27 C 7.977895 3.776790 9.771469 1.403093 7.746565 28 C 9.890379 4.411200 12.214858 2.425722 9.873882 29 C 9.111299 4.959018 11.006278 2.426447 8.688000 30 C 10.011945 5.219548 12.173843 2.803580 9.712892 31 C 11.236815 6.624657 13.444648 4.232337 10.787659 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826415 6.132547 4.651834 3.870960 34 H 2.647395 4.612493 5.109530 6.054386 4.137541 35 H 6.407854 4.868181 5.731302 4.899210 6.525042 36 H 6.153342 5.780612 4.319321 6.397740 6.581119 37 H 7.009288 4.632293 5.934586 5.357814 7.592442 38 H 3.677857 5.671853 5.127316 5.626448 3.140401 39 H 4.690077 7.285653 3.373301 7.430874 4.281886 40 H 5.052408 8.513981 2.162603 9.986604 6.332229 41 H 5.781126 9.439606 2.145292 9.847985 5.544023 42 H 1.081150 6.945818 5.172677 8.202887 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472396 44 H 3.136140 8.483322 6.223775 8.498370 1.081456 45 H 9.005963 2.731112 11.351988 2.165336 9.430443 46 H 7.377146 4.041456 8.868294 2.147004 7.039490 47 H 10.741290 5.070965 13.204119 3.408790 10.785278 48 H 9.438681 5.900825 11.160651 3.409767 8.789001 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520989 8.393964 33 H 5.726910 4.968763 6.830289 6.206185 7.042087 34 H 7.078000 6.518592 8.298427 7.825360 8.634193 35 H 6.239151 4.685551 7.179506 5.872973 7.027568 36 H 7.693920 6.363913 8.753236 7.604935 8.719590 37 H 6.520969 5.546258 7.618163 6.798611 7.744318 38 H 6.947243 5.287099 7.803141 6.362825 7.553245 39 H 8.816962 7.036617 9.704626 8.113032 9.396322 40 H 11.152713 10.249104 12.390744 11.580716 12.592614 41 H 11.227073 9.504569 12.162630 10.585350 11.875642 42 H 9.175484 8.528818 10.292021 9.718060 10.544330 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611917 8.158339 10.322182 8.977863 10.035285 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359716 3.254421 0.000000 34 H 9.995485 2.607709 1.779207 0.000000 35 H 8.269374 3.059453 4.260703 4.746757 0.000000 36 H 9.998984 2.497796 4.715414 4.528805 1.776171 37 H 9.053540 2.474964 4.853548 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314896 4.529922 4.582021 3.542638 40 H 13.950589 4.493968 6.149611 4.651046 6.443970 41 H 13.021039 5.801971 6.602777 6.117936 5.556877 42 H 11.815324 4.914417 3.582832 2.547754 6.843739 43 H 6.635425 5.144819 4.667960 5.394806 5.924297 44 H 11.012735 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.913995 7.086195 6.709224 46 H 4.597525 5.574534 4.499291 6.023892 3.819656 47 H 2.675550 8.954858 7.709772 9.131232 8.201743 48 H 2.676028 8.049926 6.707753 8.356738 6.084904 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420317 7.186801 4.508976 5.358830 4.694183 43 H 6.815408 5.592006 6.667457 8.346794 9.353486 44 H 7.264907 8.338174 3.664635 4.667074 7.150658 45 H 8.008650 6.741318 7.464019 9.318908 11.187812 46 H 5.527964 4.924955 4.392433 6.023755 9.496643 47 H 9.741284 8.536231 8.827639 10.760010 13.291289 48 H 7.847348 7.205679 6.459289 8.091249 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812579 4.167134 9.292793 0.000000 45 H 11.663411 9.204550 2.256693 10.073623 0.000000 46 H 8.488638 7.991792 4.794801 7.426595 4.297770 47 H 13.212226 11.095341 4.704870 11.240341 2.452714 48 H 10.531466 10.134449 6.345760 8.960458 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797782143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3053 1661. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000598 -0.000003076 -0.000002111 2 9 0.000000392 -0.000002201 -0.000000510 3 9 -0.000000321 0.000001472 0.000000243 4 8 -0.000000270 0.000001460 0.000000621 5 7 -0.000000053 -0.000000956 0.000003205 6 7 0.000000065 -0.000000249 -0.000001453 7 7 -0.000000078 0.000000331 0.000003694 8 7 0.000000103 -0.000001100 0.000005384 9 7 -0.000000406 0.000002210 -0.000000560 10 6 -0.000000088 0.000000065 0.000000188 11 6 0.000000070 -0.000000345 -0.000001575 12 6 0.000000202 -0.000001288 0.000001356 13 6 -0.000000162 0.000000438 0.000000183 14 6 -0.000000124 0.000001067 -0.000002739 15 6 0.000000247 -0.000001069 -0.000001645 16 6 0.000000190 -0.000000665 -0.000000211 17 6 -0.000000266 0.000001976 0.000000671 18 6 0.000000213 -0.000001227 -0.000001630 19 6 0.000000131 -0.000000396 -0.000000050 20 6 -0.000000409 0.000002373 0.000000514 21 6 0.000000280 -0.000001740 0.000003872 22 6 0.000000540 -0.000002798 -0.000001938 23 6 -0.000000229 0.000001142 0.000000266 24 6 0.000000142 -0.000000502 -0.000001399 25 6 -0.000000299 0.000000480 0.000005155 26 6 0.000000320 -0.000001385 -0.000001656 27 6 -0.000000178 0.000001106 -0.000000950 28 6 0.000000159 -0.000000692 -0.000001462 29 6 -0.000000290 0.000001810 -0.000000708 30 6 -0.000000171 0.000000901 -0.000000950 31 6 -0.000000214 0.000001646 -0.000000779 32 1 0.000000294 -0.000001294 -0.000001982 33 1 0.000000223 -0.000001427 0.000001413 34 1 0.000000416 -0.000002383 0.000000963 35 1 -0.000000298 0.000001995 -0.000002385 36 1 -0.000000194 0.000001548 -0.000002722 37 1 -0.000000024 0.000000685 -0.000003976 38 1 -0.000000306 0.000001530 0.000001794 39 1 -0.000000548 0.000002905 0.000000775 40 1 0.000000229 -0.000001329 -0.000000386 41 1 -0.000000663 0.000003552 0.000000817 42 1 0.000000453 -0.000002851 0.000003536 43 1 0.000000721 -0.000003764 -0.000002162 44 1 -0.000000352 0.000001228 0.000006057 45 1 0.000000509 -0.000002626 -0.000002053 46 1 -0.000000304 0.000001779 -0.000000711 47 1 0.000000283 -0.000001384 -0.000001671 48 1 -0.000000530 0.000003047 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001650 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 0.000000023 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= 9.74D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.57335458D-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= 5.38259590D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 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0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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=-3.901065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716894 2.570078 2 9 0 -3.569139 -1.124032 1.740382 3 9 0 -7.011481 -1.113602 -1.428627 4 8 0 -0.871652 0.275422 -1.264329 5 7 0 -2.122055 2.042588 0.714910 6 7 0 1.547883 -1.021104 0.236554 7 7 0 -1.813692 2.737676 -0.402182 8 7 0 -3.474222 3.765189 0.724575 9 7 0 8.648119 0.957636 -1.666363 10 6 0 -1.559276 -0.214794 -0.140724 11 6 0 -0.888227 -1.566565 0.262683 12 6 0 -1.431720 0.804094 1.016667 13 6 0 -3.037260 -0.461104 -0.474548 14 6 0 -0.806528 -2.523774 -0.929609 15 6 0 0.476512 -1.386724 0.873051 16 6 0 -3.968857 -0.899533 0.467979 17 6 0 -3.518358 -0.256814 -1.770155 18 6 0 2.650204 -0.972073 1.061020 19 6 0 -5.304777 -1.125903 0.179666 20 6 0 -4.850684 -0.470470 -2.111008 21 6 0 -3.113207 2.666959 1.370231 22 6 0 2.403006 -1.318251 2.367224 23 6 0 -5.723127 -0.901917 -1.123814 24 6 0 3.945435 -0.566072 0.496043 25 6 0 -2.654843 3.758617 -0.352637 26 6 0 5.122849 -0.581273 1.259900 27 6 0 4.015297 -0.150086 -0.842144 28 6 0 6.332348 -0.190469 0.709800 29 6 0 5.219909 0.242448 -1.403865 30 6 0 6.388320 0.225289 -0.629178 31 6 0 7.633866 0.628860 -1.201099 32 1 0 -1.530545 -2.010857 1.029100 33 1 0 -0.372747 1.027410 1.169492 34 1 0 -1.852040 0.410585 1.942017 35 1 0 -0.151253 -2.114480 -1.699832 36 1 0 -1.797568 -2.688160 -1.360240 37 1 0 -0.407139 -3.489006 -0.607506 38 1 0 -1.065082 1.231391 -1.326242 39 1 0 -2.813446 0.072246 -2.525213 40 1 0 -5.990430 -1.464559 0.947136 41 1 0 -5.210744 -0.308492 -3.120708 42 1 0 -3.527624 2.296598 2.297581 43 1 0 3.086167 -1.357601 3.203586 44 1 0 -2.668017 4.520413 -1.120128 45 1 0 5.101853 -0.905974 2.294888 46 1 0 3.106809 -0.138559 -1.433610 47 1 0 7.236284 -0.207057 1.309227 48 1 0 5.262402 0.563593 -2.439253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615408 4.273546 6.297133 0.000000 5 N 5.081778 3.629481 6.201837 2.933218 0.000000 6 N 2.562413 5.334418 8.720327 3.128543 4.804527 7 N 5.937206 4.752364 6.550034 2.773703 1.351344 8 N 7.162666 4.994533 6.399303 4.786186 2.189932 9 N 9.353058 12.853041 15.797773 9.552648 11.083512 10 C 3.864950 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678136 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914315 4.089028 6.382715 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024677 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260108 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258183 9.978303 4.400790 5.655300 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965126 3.836209 6.109238 4.205344 1.342262 22 C 1.712383 6.008092 10.152976 5.143088 5.873803 23 C 7.497422 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637311 11.138140 5.197244 6.608134 25 C 7.079332 5.390448 6.623939 4.017910 2.090042 26 C 4.703975 8.722162 12.439997 6.560465 7.724655 27 C 4.975926 8.071040 11.084321 4.923573 6.700696 28 C 6.078850 9.998655 13.545583 7.484107 8.744341 29 C 6.293703 9.434030 12.306356 6.093248 7.850742 30 C 6.767359 10.324072 13.490234 7.287875 8.805431 31 C 8.192128 11.714617 14.750394 8.513093 10.042296 32 H 2.768075 2.334148 6.073397 3.304698 4.108408 33 H 3.279264 3.895067 7.443584 2.595741 2.072996 34 H 3.419301 2.311739 6.348560 3.355604 2.059644 35 H 4.382076 4.949546 6.938158 2.533826 5.195792 36 H 4.783433 3.898566 5.446907 3.106338 5.176052 37 H 3.817925 4.593900 7.066408 3.849429 5.940391 38 H 5.212340 4.606789 6.392898 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854694 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872058 3.465964 6.136069 4.881243 2.131899 43 H 2.446991 6.818257 11.112130 6.188163 6.699281 44 H 8.012799 6.391736 7.120602 4.611688 3.131302 45 H 4.435236 8.691440 12.674404 7.053118 7.960854 46 H 4.906616 7.457458 10.165163 4.003522 6.059254 47 H 6.777927 10.852829 14.536728 8.520246 9.643268 48 H 7.117243 9.915319 12.429101 6.252208 8.164948 6 7 8 9 10 6 N 0.000000 7 N 5.082971 0.000000 8 N 6.954733 2.254490 0.000000 9 N 7.612480 10.687197 12.670837 0.000000 10 C 3.232168 2.974923 4.500669 10.387159 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580217 2.428534 3.609047 10.431940 1.547241 13 C 4.673628 3.425572 4.414791 11.831371 1.535104 14 C 3.026748 5.382882 7.028796 10.102147 2.553499 15 C 1.298708 4.886914 6.494040 8.872419 2.558436 16 C 5.522930 4.316388 4.697886 12.930297 2.577881 17 C 5.502528 3.707318 4.733089 12.227380 2.548492 18 C 1.377410 5.985780 7.750060 6.865667 4.442677 19 C 6.853698 5.239606 5.250775 14.227870 3.868017 20 C 6.837829 4.736624 5.279771 13.581417 3.844575 21 C 6.050851 2.198907 1.324127 12.266682 3.605854 22 C 2.315013 6.473075 7.942384 7.775020 4.817374 23 C 7.398135 5.389905 5.500545 14.501208 4.333159 24 C 2.454108 6.699933 8.594379 5.395640 5.552541 25 C 6.391854 1.323749 1.353444 11.718717 4.127126 26 C 3.744472 7.867245 9.648209 4.833093 6.837166 27 C 2.830264 6.519958 8.595166 4.834193 5.618900 28 C 4.879039 8.727457 10.574321 3.510996 7.937362 29 C 4.215604 7.530011 9.619141 3.511841 6.911001 30 C 5.072752 8.581178 10.565665 2.592061 7.974743 31 C 6.467489 9.712967 11.701897 1.163303 9.292470 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958987 2.733403 4.160833 9.456372 2.160460 34 H 4.064212 3.303346 3.920077 11.116340 2.194224 35 H 2.798594 5.290654 7.175680 9.320299 2.832341 36 H 4.064587 5.509794 6.985938 11.067878 2.767949 37 H 3.259614 6.386870 7.987789 10.143545 3.502252 38 H 3.787302 1.919166 4.053386 9.723009 1.934201 39 H 5.276738 3.551237 4.963424 11.527750 2.709451 40 H 7.584705 6.076560 5.807848 15.066006 4.730802 41 H 7.580110 5.311260 5.864860 13.992366 4.714054 42 H 6.404354 3.228132 2.152663 12.874564 4.015821 43 H 3.358992 7.333586 8.684882 7.746743 5.836999 44 H 7.093857 2.103204 2.150176 11.876308 4.960919 45 H 4.108612 8.268926 9.891143 5.633876 7.126048 46 H 2.449201 5.792055 7.950282 5.653489 4.842490 47 H 5.845614 9.669666 11.438334 3.493412 8.914274 48 H 4.844467 7.677721 9.827951 3.495098 7.240470 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531171 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819913 4.490294 17 C 3.572878 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451835 5.913231 4.280114 2.220856 19 C 4.439255 4.407497 2.451854 4.839295 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909167 2.534299 3.632320 6.128110 5.437427 22 C 3.914456 4.586226 6.197326 4.756416 2.438979 23 C 5.073499 5.090021 2.798169 5.180838 6.531312 24 C 4.941633 5.573347 7.050609 5.333501 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172381 6.703788 8.343268 6.612471 4.731474 27 C 5.222222 5.834006 7.068976 5.375132 4.122398 28 C 7.364120 7.833523 9.448041 7.687362 5.979004 29 C 6.584773 7.100605 8.339032 6.647921 5.508027 30 C 7.546806 8.012293 9.451804 7.708011 6.309100 31 C 8.921245 9.334561 10.751224 9.014048 7.719611 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129723 35 H 2.166750 4.187724 3.544575 1.090940 2.746534 36 H 2.172270 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092490 3.427728 5.613995 6.467835 41 H 5.631539 5.712858 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940821 6.407426 5.623989 43 H 4.948575 5.465056 7.199217 5.796234 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982485 45 H 6.359819 6.873554 8.608881 6.922689 4.862768 46 H 4.569127 5.243157 6.226831 4.610583 3.714440 47 H 8.303686 8.731684 10.430345 8.664086 6.875782 48 H 7.047572 7.537406 8.590370 6.974437 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824829 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777043 4.309828 6.823127 4.539408 4.998130 22 C 6.662063 7.301171 1.373723 8.014507 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806375 1.470258 9.272536 9.174833 25 C 4.909013 4.344963 7.247163 5.582476 5.079248 26 C 9.131678 9.162803 2.511226 10.497567 10.528374 27 C 8.125565 7.591347 2.482171 9.426564 8.962047 28 C 10.328411 10.158297 3.780536 11.686692 11.536705 29 C 9.446763 8.760179 3.762194 10.730749 10.120531 30 C 10.475690 9.983812 4.273635 11.798663 11.357601 31 C 11.821378 11.201801 5.702373 13.129897 12.565844 32 H 2.737748 3.855372 4.307986 3.968566 4.822489 33 H 4.139714 4.492841 3.626007 5.471877 5.749543 34 H 2.893114 4.123379 4.791461 4.169900 5.118118 35 H 4.555173 3.846201 4.095798 5.573922 4.995647 36 H 3.355006 3.006757 5.346974 4.136722 3.847508 37 H 4.532976 4.634490 4.297240 5.494611 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352391 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084147 42 H 3.709094 4.802757 7.097806 4.399699 5.370550 43 H 7.580681 8.340838 2.220199 8.922204 9.592993 44 H 5.795695 4.895663 7.950363 6.365756 5.536676 45 H 9.252859 9.552697 2.745430 10.621698 10.892868 46 H 7.366150 6.634763 2.669534 8.621618 7.993167 47 H 11.257992 11.186929 4.656070 12.625308 12.564322 48 H 9.788201 8.844349 4.629661 11.017187 10.171113 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076300 8.854079 0.000000 24 C 7.812881 2.538933 9.809069 0.000000 25 C 2.090476 7.665121 5.632909 7.936427 0.000000 26 C 8.854140 3.027681 11.109461 1.403571 9.051377 27 C 7.977839 3.776789 9.771464 1.403093 7.746506 28 C 9.890378 4.411199 12.214860 2.425722 9.873888 29 C 9.111239 4.959016 11.006273 2.426446 8.687937 30 C 10.011913 5.219547 12.173841 2.803580 9.712862 31 C 11.236777 6.624656 13.444647 4.232337 10.787623 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826420 6.132547 4.651818 3.870960 34 H 2.647396 4.612493 5.109530 6.054372 4.137541 35 H 6.407856 4.868179 5.731308 4.899213 6.525042 36 H 6.153346 5.780611 4.319326 6.397744 6.581118 37 H 7.009290 4.632289 5.934588 5.357823 7.592442 38 H 3.677858 5.671861 5.127316 5.626444 3.140401 39 H 4.690083 7.285657 3.373301 7.430876 4.281890 40 H 5.052411 8.513978 2.162603 9.986600 6.332229 41 H 5.781133 9.439608 2.145292 9.847987 5.544026 42 H 1.081150 6.945816 5.172686 8.202867 3.150063 43 H 7.615150 1.080629 9.825361 2.948838 8.472403 44 H 3.136140 8.483330 6.223775 8.498357 1.081456 45 H 9.006001 2.731113 11.351993 2.165336 9.430490 46 H 7.377063 4.041455 8.868285 2.147004 7.039398 47 H 10.741306 5.070965 13.204123 3.408789 10.785303 48 H 9.438598 5.900823 11.160643 3.409767 8.788909 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141692 8.077181 7.520993 8.393965 33 H 5.726920 4.968713 6.830289 6.206136 7.042061 34 H 7.078004 6.518554 8.298424 7.825322 8.634171 35 H 6.239142 4.685575 7.179501 5.872997 7.027577 36 H 7.693912 6.363933 8.753232 7.604956 8.719598 37 H 6.520957 5.546294 7.618158 6.798647 7.744334 38 H 6.947257 5.287068 7.803149 6.362794 7.553233 39 H 8.816970 7.036611 9.704633 8.113026 9.396322 40 H 11.152712 10.249095 12.390743 11.580707 12.592609 41 H 11.227078 9.504567 12.162636 10.585349 11.875644 42 H 9.175490 8.528763 10.292017 9.718002 10.544296 43 H 2.920389 4.323112 4.256625 5.323685 5.300927 44 H 9.611936 8.158279 10.322190 8.977798 10.035255 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359688 3.254423 0.000000 34 H 9.995460 2.607711 1.779207 0.000000 35 H 8.269385 3.059453 4.260699 4.746756 0.000000 36 H 9.998994 2.497797 4.715413 4.528806 1.776171 37 H 9.053559 2.474963 4.853546 4.877972 1.774253 38 H 8.720688 4.034410 2.598004 3.460426 3.488482 39 H 10.545588 4.314893 4.529923 4.582021 3.542640 40 H 13.950582 4.493967 6.149611 4.651046 6.443976 41 H 13.021042 5.801968 6.602777 6.117937 5.556882 42 H 11.815285 4.914421 3.582830 2.547754 6.843742 43 H 6.635423 5.144819 4.667965 5.394806 5.924294 44 H 11.012698 6.969254 4.765678 5.189724 7.119829 45 H 4.581346 6.841906 5.914028 7.086217 6.709202 46 H 4.597525 5.574540 4.499215 6.023836 3.819700 47 H 2.675549 8.954856 7.709785 9.131239 8.201732 48 H 2.676028 8.049931 6.707687 8.356687 6.084939 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163702 4.706424 2.416181 0.000000 40 H 4.939765 6.139091 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420324 7.186805 4.508977 5.358837 4.694190 43 H 6.815407 5.592003 6.667465 8.346798 9.353482 44 H 7.264905 8.338173 3.664634 4.667077 7.150657 45 H 8.008630 6.741285 7.464047 9.318919 11.187814 46 H 5.527998 4.925015 4.392376 6.023741 9.496631 47 H 9.741273 8.536215 8.827656 10.760020 13.291290 48 H 7.847378 7.205730 6.459241 8.091238 11.925069 41 42 43 44 45 41 H 0.000000 42 H 6.243175 0.000000 43 H 10.485040 7.610273 0.000000 44 H 5.812581 4.167134 9.292802 0.000000 45 H 11.663418 9.204583 2.256698 10.073672 0.000000 46 H 8.488632 7.991713 4.794797 7.426500 4.297770 47 H 13.212234 11.095352 4.704871 11.240369 2.452715 48 H 10.531463 10.134370 6.345756 8.960360 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801378899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2533 2098. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1640 1444. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000003074 -0.000002058 2 9 0.000000418 -0.000002223 -0.000000418 3 9 -0.000000170 0.000001494 0.000000277 4 8 -0.000000234 0.000001429 0.000000605 5 7 0.000000313 -0.000000957 0.000002693 6 7 0.000000080 -0.000000257 -0.000001404 7 7 -0.000000276 0.000000549 0.000003861 8 7 -0.000000056 -0.000000830 0.000005236 9 7 -0.000000344 0.000002218 -0.000000590 10 6 0.000000061 0.000000168 0.000000173 11 6 0.000000157 -0.000000401 -0.000001581 12 6 0.000000184 -0.000001302 0.000001397 13 6 0.000000049 0.000000472 0.000000239 14 6 -0.000000113 0.000001065 -0.000002740 15 6 0.000000207 -0.000001033 -0.000001705 16 6 0.000000029 -0.000000739 -0.000000033 17 6 -0.000000528 0.000002001 0.000000329 18 6 0.000000361 -0.000001228 -0.000001595 19 6 -0.000000031 -0.000000395 -0.000000222 20 6 -0.000000447 0.000002336 0.000000644 21 6 0.000000135 -0.000001741 0.000004053 22 6 0.000000514 -0.000002750 -0.000002048 23 6 -0.000000192 0.000001161 0.000000202 24 6 0.000000082 -0.000000505 -0.000001408 25 6 -0.000000023 0.000000095 0.000005180 26 6 0.000000205 -0.000001382 -0.000001685 27 6 -0.000000168 0.000001071 -0.000000859 28 6 0.000000156 -0.000000700 -0.000001389 29 6 -0.000000371 0.000001786 -0.000000737 30 6 -0.000000128 0.000000914 -0.000000989 31 6 -0.000000259 0.000001637 -0.000000761 32 1 0.000000246 -0.000001302 -0.000001958 33 1 0.000000217 -0.000001458 0.000001407 34 1 0.000000382 -0.000002414 0.000001028 35 1 -0.000000292 0.000002004 -0.000002394 36 1 -0.000000225 0.000001545 -0.000002729 37 1 -0.000000028 0.000000692 -0.000003975 38 1 -0.000000354 0.000001518 0.000001822 39 1 -0.000000516 0.000002921 0.000000797 40 1 0.000000268 -0.000001329 -0.000000369 41 1 -0.000000627 0.000003550 0.000000874 42 1 0.000000371 -0.000002909 0.000003703 43 1 0.000000708 -0.000003763 -0.000002178 44 1 -0.000000381 0.000001243 0.000006089 45 1 0.000000528 -0.000002604 -0.000002058 46 1 -0.000000281 0.000001769 -0.000000717 47 1 0.000000299 -0.000001373 -0.000001665 48 1 -0.000000518 0.000003033 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000039 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= -2.50D-11 DEPred=-3.90D-12 R= 6.41D+00 Trust test= 6.41D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.71238807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259587D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 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-3.05241 D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93369 -0.00000 0.00000 -0.00002 -0.00002 1.93367 D64 -1.23941 -0.00000 0.00000 -0.00002 -0.00002 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D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000441 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.584439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716881 2.570071 2 9 0 -3.569143 -1.124059 1.740367 3 9 0 -7.011474 -1.113599 -1.428653 4 8 0 -0.871651 0.275452 -1.264313 5 7 0 -2.122071 2.042584 0.714945 6 7 0 1.547888 -1.021100 0.236546 7 7 0 -1.813705 2.737692 -0.402133 8 7 0 -3.474255 3.765172 0.724625 9 7 0 8.648138 0.957575 -1.666386 10 6 0 -1.559277 -0.214783 -0.140718 11 6 0 -0.888223 -1.566556 0.262671 12 6 0 -1.431730 0.804089 1.016687 13 6 0 -3.037259 -0.461095 -0.474551 14 6 0 -0.806520 -2.523751 -0.929631 15 6 0 0.476516 -1.386717 0.873042 16 6 0 -3.968857 -0.899543 0.467967 17 6 0 -3.518354 -0.256789 -1.770157 18 6 0 2.650207 -0.972064 1.061015 19 6 0 -5.304775 -1.125916 0.179646 20 6 0 -4.850677 -0.470445 -2.111018 21 6 0 -3.113235 2.666935 1.370267 22 6 0 2.403005 -1.318238 2.367219 23 6 0 -5.723122 -0.901912 -1.123833 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654866 3.758625 -0.352579 26 6 0 5.122834 -0.581162 1.259928 27 6 0 4.015326 -0.150207 -0.842186 28 6 0 6.332337 -0.190375 0.709823 29 6 0 5.219941 0.242311 -1.403912 30 6 0 6.388332 0.225258 -0.629192 31 6 0 7.633881 0.628812 -1.201118 32 1 0 -1.530539 -2.010860 1.029084 33 1 0 -0.372759 1.027409 1.169519 34 1 0 -1.852052 0.410565 1.942031 35 1 0 -0.151248 -2.114445 -1.699850 36 1 0 -1.797560 -2.688136 -1.360264 37 1 0 -0.407126 -3.488984 -0.607540 38 1 0 -1.065087 1.231421 -1.326215 39 1 0 -2.813441 0.072287 -2.525208 40 1 0 -5.990429 -1.464587 0.947108 41 1 0 -5.210735 -0.308454 -3.120716 42 1 0 -3.527657 2.296556 2.297608 43 1 0 3.086165 -1.357594 3.203582 44 1 0 -2.668040 4.520432 -1.120058 45 1 0 5.101820 -0.905757 2.294949 46 1 0 3.106854 -0.138762 -1.433678 47 1 0 7.236256 -0.206876 1.309277 48 1 0 5.262452 0.563360 -2.439329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615395 4.273546 6.297133 0.000000 5 N 5.081758 3.629482 6.201835 2.933218 0.000000 6 N 2.562413 5.334425 8.720328 3.128545 4.804542 7 N 5.937185 4.752367 6.550037 2.773706 1.351343 8 N 7.162646 4.994529 6.399291 4.786185 2.189932 9 N 9.353060 12.853058 15.797775 9.552661 11.083563 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678117 2.968165 6.386764 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089024 6.382711 2.819892 5.028590 15 C 1.750357 4.145913 7.838519 3.024673 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260103 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978304 4.400787 5.655307 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405037 4.111290 2.355485 4.135930 4.663333 21 C 5.965107 3.836204 6.109227 4.205342 1.342262 22 C 1.712383 6.008094 10.152976 5.143078 5.873793 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637321 11.138141 5.197246 6.608154 25 C 7.079311 5.390448 6.623936 4.017911 2.090042 26 C 4.703976 8.722157 12.439991 6.560445 7.724617 27 C 4.975928 8.071068 11.084330 4.923609 6.700793 28 C 6.078851 9.998654 13.545578 7.484093 8.744320 29 C 6.293705 9.434058 12.306364 6.093282 7.850839 30 C 6.767361 10.324087 13.490236 7.287884 8.805472 31 C 8.192130 11.714634 14.750396 8.513104 10.042343 32 H 2.768076 2.334148 6.073401 3.304698 4.108406 33 H 3.279240 3.895068 7.443584 2.595741 2.072996 34 H 3.419284 2.311740 6.348561 3.355605 2.059644 35 H 4.382084 4.949542 6.938151 2.533827 5.195793 36 H 4.783440 3.898558 5.446902 3.106343 5.176052 37 H 3.817941 4.593897 7.066406 3.849430 5.940391 38 H 5.212324 4.606790 6.392897 0.977305 2.437527 39 H 6.470055 4.494158 4.498025 2.324151 3.854692 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755505 5.457062 42 H 5.872041 3.465956 6.136054 4.881240 2.131899 43 H 2.446990 6.818259 11.112130 6.188153 6.699272 44 H 8.012777 6.391737 7.120601 4.611689 3.131301 45 H 4.435238 8.691422 12.674395 7.053082 7.960762 46 H 4.906617 7.457500 10.165180 4.003593 6.059414 47 H 6.777928 10.852820 14.536719 8.520221 9.643214 48 H 7.117245 9.915357 12.429115 6.252261 8.165092 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687249 12.670909 0.000000 10 C 3.232174 2.974925 4.500667 10.387175 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431979 1.547242 13 C 4.673632 3.425576 4.414785 11.831381 1.535104 14 C 3.026742 5.382885 7.028792 10.102128 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522935 4.316391 4.697879 12.930309 2.577881 17 C 5.502530 3.707321 4.733080 12.227386 2.548493 18 C 1.377410 5.985783 7.750070 6.865668 4.442678 19 C 6.853701 5.239609 5.250766 14.227879 3.868017 20 C 6.837830 4.736627 5.279760 13.581419 3.844575 21 C 6.050867 2.198907 1.324127 12.266746 3.605851 22 C 2.315013 6.473061 7.942377 7.775023 4.817369 23 C 7.398137 5.389909 5.500534 14.501212 4.333159 24 C 2.454108 6.699949 8.594405 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718782 4.127126 26 C 3.744475 7.867199 9.648166 4.833093 6.837153 27 C 2.830259 6.520062 8.595284 4.834194 5.618935 28 C 4.879041 8.727429 10.574299 3.510996 7.937354 29 C 4.215600 7.530117 9.619265 3.511841 6.911034 30 C 5.072751 8.581217 10.565719 2.592061 7.974756 31 C 6.467488 9.713013 11.701962 1.163303 9.292484 32 H 3.329332 4.967627 6.101907 10.939955 2.143632 33 H 2.959005 2.733402 4.160836 9.456416 2.160460 34 H 4.064226 3.303346 3.920077 11.116378 2.194225 35 H 2.798589 5.290658 7.175678 9.320279 2.832341 36 H 4.064583 5.509799 6.985932 11.067859 2.767950 37 H 3.259604 6.386873 7.987786 10.143512 3.502252 38 H 3.787309 1.919169 4.053385 9.723036 1.934200 39 H 5.276739 3.551240 4.963415 11.527754 2.709451 40 H 7.584708 6.076563 5.807840 15.066016 4.730802 41 H 7.580110 5.311263 5.864848 13.992364 4.714054 42 H 6.404371 3.228132 2.152663 12.874629 4.015816 43 H 3.358992 7.333572 8.684876 7.746750 5.836993 44 H 7.093870 2.103204 2.150176 11.876376 4.960920 45 H 4.108620 8.268825 9.891034 5.633875 7.126018 46 H 2.449192 5.792233 7.950469 5.653489 4.842551 47 H 5.845617 9.669602 11.438270 3.493412 8.914255 48 H 4.844461 7.677882 9.828135 3.495099 7.240518 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439256 4.407498 2.451855 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909164 2.534299 3.632313 6.128106 5.437429 22 C 3.914456 4.586219 6.197323 4.756420 2.438978 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941633 5.573363 7.050613 5.333495 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172385 6.703761 8.343258 6.612493 4.731477 27 C 5.222217 5.834082 7.069000 5.375087 4.122395 28 C 7.364123 7.833509 9.448034 7.687375 5.979006 29 C 6.584768 7.100678 8.339055 6.647877 5.508025 30 C 7.546805 8.012324 9.451812 7.707996 6.309100 31 C 8.921243 9.334597 10.751234 9.014030 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734850 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102079 2.874217 3.940811 6.407419 5.623992 43 H 4.948574 5.465049 7.199214 5.796238 3.498933 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359829 6.873486 8.608859 6.922739 4.862776 46 H 4.569118 5.243282 6.226872 4.610502 3.714435 47 H 8.303690 8.731646 10.430329 8.664114 6.875785 48 H 7.047563 7.537511 8.590405 6.974372 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777036 4.309819 6.823138 4.539399 4.998120 22 C 6.662063 7.301167 1.373723 8.014508 8.566753 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806377 1.470258 9.272541 9.174833 25 C 4.909011 4.344960 7.247169 5.582474 5.079245 26 C 9.131671 9.162792 2.511227 10.497562 10.528365 27 C 8.125588 7.591365 2.482171 9.426582 8.962059 28 C 10.328408 10.158288 3.780536 11.686689 11.536697 29 C 9.446786 8.760196 3.762194 10.730767 10.120542 30 C 10.475700 9.983816 4.273635 11.798671 11.357602 31 C 11.821389 11.201805 5.702373 13.129905 12.565846 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749543 34 H 2.893115 4.123380 4.791470 4.169901 5.118119 35 H 4.555168 3.846197 4.095798 5.573916 4.995641 36 H 3.355000 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634491 4.297237 5.494609 5.578277 38 H 4.023925 2.903510 4.935344 5.079332 4.224093 39 H 3.352392 1.084110 6.618392 3.867643 2.148590 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709083 4.802745 7.097819 4.399685 5.370536 43 H 7.580682 8.340834 2.220200 8.922205 9.592991 44 H 5.795695 4.895661 7.950367 6.365756 5.536675 45 H 9.252842 9.552677 2.745433 10.621686 10.892853 46 H 7.366187 6.634796 2.669534 8.621646 7.993191 47 H 11.257981 11.186913 4.656071 12.625299 12.564308 48 H 9.788233 8.844375 4.629661 11.017212 10.171132 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076290 8.854079 0.000000 24 C 7.812906 2.538933 9.809071 0.000000 25 C 2.090476 7.665109 5.632906 7.936447 0.000000 26 C 8.854104 3.027680 11.109454 1.403571 9.051329 27 C 7.977946 3.776792 9.771477 1.403093 7.746621 28 C 9.890360 4.411200 12.214854 2.425722 9.873860 29 C 9.111350 4.959020 11.006286 2.426447 8.688058 30 C 10.011963 5.219549 12.173845 2.803580 9.712910 31 C 11.236836 6.624659 13.444651 4.232337 10.787681 32 H 4.950061 4.212256 4.841753 5.688401 6.038217 33 H 3.199774 3.826409 6.132547 4.651838 3.870961 34 H 2.647395 4.612489 5.109531 6.054389 4.137541 35 H 6.407853 4.868183 5.731301 4.899208 6.525043 36 H 6.153340 5.780614 4.319321 6.397739 6.581119 37 H 7.009286 4.632296 5.934586 5.357811 7.592442 38 H 3.677857 5.671849 5.127315 5.626452 3.140402 39 H 4.690075 7.285651 3.373301 7.430875 4.281886 40 H 5.052403 8.513981 2.162603 9.986606 6.332227 41 H 5.781122 9.439605 2.145291 9.847986 5.544022 42 H 1.081150 6.945814 5.172671 8.202894 3.150063 43 H 7.615145 1.080629 9.825360 2.948840 8.472391 44 H 3.136139 8.483317 6.223774 8.498376 1.081456 45 H 9.005904 2.731111 11.351981 2.165337 9.430379 46 H 7.377232 4.041459 8.868307 2.147003 7.039589 47 H 10.741251 5.070965 13.204112 3.408790 10.785233 48 H 9.438759 5.900827 11.160662 3.409767 8.789093 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809163 6.141685 8.077184 7.520986 8.393963 33 H 5.726886 4.968805 6.830273 6.206224 7.042099 34 H 7.077982 6.518623 8.298414 7.825390 8.634202 35 H 6.239166 4.685527 7.179516 5.872950 7.027562 36 H 7.693933 6.363893 8.753244 7.604916 8.719584 37 H 6.520991 5.546222 7.618178 6.798577 7.744308 38 H 6.947227 5.287133 7.803129 6.362857 7.553254 39 H 8.816956 7.036628 9.704621 8.113042 9.396324 40 H 11.152709 10.249112 12.390741 11.580725 12.592617 41 H 11.227069 9.504575 12.162627 10.585356 11.875643 42 H 9.175458 8.528865 10.292004 9.718109 10.544347 43 H 2.920387 4.323119 4.256626 5.323692 5.300932 44 H 9.611884 8.158398 10.322158 8.977925 10.035304 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359730 3.254421 0.000000 34 H 9.995496 2.607709 1.779207 0.000000 35 H 8.269367 3.059454 4.260703 4.746758 0.000000 36 H 9.998978 2.497796 4.715414 4.528805 1.776171 37 H 9.053529 2.474964 4.853548 4.877972 1.774253 38 H 8.720713 4.034410 2.598004 3.460426 3.488484 39 H 10.545591 4.314896 4.529922 4.582022 3.542638 40 H 13.950592 4.493969 6.149612 4.651046 6.443969 41 H 13.021041 5.801971 6.602777 6.117937 5.556876 42 H 11.815345 4.914414 3.582834 2.547754 6.843737 43 H 6.635429 5.144818 4.667955 5.394802 5.924299 44 H 11.012758 6.969254 4.765678 5.189723 7.119831 45 H 4.581345 6.841919 5.913945 7.086155 6.709253 46 H 4.597525 5.574527 4.499366 6.023945 3.819607 47 H 2.675550 8.954862 7.709740 9.131207 8.201761 48 H 2.676029 8.049920 6.707811 8.356783 6.084867 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416179 0.000000 40 H 4.939756 6.139087 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772614 2.499322 4.300204 42 H 6.420313 7.186799 4.508975 5.358827 4.694176 43 H 6.815409 5.592008 6.667454 8.346792 9.353485 44 H 7.264908 8.338175 3.664636 4.667075 7.150657 45 H 8.008677 6.741364 7.463987 9.318897 11.187804 46 H 5.527926 4.924890 4.392498 6.023776 9.496657 47 H 9.741300 8.536259 8.827616 10.760001 13.291283 48 H 7.847316 7.205627 6.459340 8.091265 11.925093 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610272 0.000000 44 H 5.812579 4.167134 9.292789 0.000000 45 H 11.663404 9.204493 2.256687 10.073556 0.000000 46 H 8.488650 7.991870 4.794805 7.426698 4.297771 47 H 13.212220 11.095304 4.704869 11.240293 2.452712 48 H 10.531476 10.134522 6.345765 8.960557 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795950316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2614. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000589 -0.000003070 -0.000002185 2 9 0.000000418 -0.000002206 -0.000000479 3 9 -0.000000282 0.000001472 0.000000258 4 8 -0.000000356 0.000001519 0.000000634 5 7 0.000000032 -0.000000858 0.000003042 6 7 0.000000098 -0.000000318 -0.000001476 7 7 -0.000000127 0.000000356 0.000003617 8 7 0.000000122 -0.000001039 0.000005429 9 7 -0.000000390 0.000002215 -0.000000570 10 6 0.000000020 0.000000040 0.000000185 11 6 0.000000093 -0.000000342 -0.000001579 12 6 0.000000215 -0.000001272 0.000001341 13 6 -0.000000088 0.000000476 0.000000153 14 6 -0.000000129 0.000001047 -0.000002730 15 6 0.000000208 -0.000001059 -0.000001557 16 6 0.000000095 -0.000000716 -0.000000129 17 6 -0.000000339 0.000001993 0.000000573 18 6 0.000000180 -0.000001159 -0.000001604 19 6 0.000000082 -0.000000384 -0.000000130 20 6 -0.000000470 0.000002342 0.000000586 21 6 0.000000125 -0.000001764 0.000003992 22 6 0.000000583 -0.000002822 -0.000001917 23 6 -0.000000182 0.000001164 0.000000226 24 6 0.000000177 -0.000000506 -0.000001403 25 6 -0.000000167 0.000000275 0.000005149 26 6 0.000000315 -0.000001379 -0.000001680 27 6 -0.000000169 0.000001108 -0.000000935 28 6 0.000000153 -0.000000681 -0.000001540 29 6 -0.000000220 0.000001817 -0.000000666 30 6 -0.000000102 0.000000920 -0.000000989 31 6 -0.000000361 0.000001599 -0.000000706 32 1 0.000000290 -0.000001310 -0.000001973 33 1 0.000000206 -0.000001396 0.000001417 34 1 0.000000384 -0.000002415 0.000000991 35 1 -0.000000300 0.000002007 -0.000002379 36 1 -0.000000212 0.000001549 -0.000002731 37 1 -0.000000028 0.000000693 -0.000003975 38 1 -0.000000253 0.000001556 0.000001796 39 1 -0.000000527 0.000002898 0.000000794 40 1 0.000000246 -0.000001330 -0.000000382 41 1 -0.000000643 0.000003554 0.000000831 42 1 0.000000428 -0.000002863 0.000003545 43 1 0.000000729 -0.000003764 -0.000002157 44 1 -0.000000363 0.000001238 0.000006060 45 1 0.000000493 -0.000002630 -0.000002041 46 1 -0.000000305 0.000001787 -0.000000723 47 1 0.000000271 -0.000001382 -0.000001667 48 1 -0.000000538 0.000003039 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001649 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 0.000000028 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= 9.09D-13 DEPred=-1.58D-11 R=-5.74D-02 Trust test=-5.74D-02 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-8.45279528D-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: 0.61571 0.38429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 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1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 -0.00000 0.00000 2.07697 A47 2.20619 -0.00000 -0.00000 0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 -0.00000 -0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 0.00000 -0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 0.00000 -0.00000 0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 0.00000 2.07201 A66 2.00229 0.00000 -0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A72 2.11042 -0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A75 2.09146 0.00000 -0.00000 0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 -0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A80 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13490 0.00000 -0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40044 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 -0.00000 0.00000 -0.98309 D11 1.10345 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D13 2.12439 0.00000 0.00000 0.00000 0.00000 2.12440 D14 -2.07225 0.00000 0.00000 0.00000 0.00000 -2.07224 D15 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D16 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11441 -0.00000 -0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 -0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 0.00000 -0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 0.00000 -0.00000 0.00000 -0.00000 0.00416 D23 -3.13474 0.00000 0.00000 -0.00000 0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00000 0.00000 -0.92028 D31 1.24953 -0.00000 0.00000 -0.00000 0.00000 1.24953 D32 -2.98549 0.00000 0.00000 -0.00000 0.00000 -2.98549 D33 -2.99048 0.00000 0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 0.00000 0.00000 -0.00000 0.00000 1.17589 D37 -2.93748 0.00000 0.00000 -0.00000 0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 -0.00000 0.00000 -0.88932 D39 1.15859 -0.00000 -0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 0.00000 -0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 0.00000 -0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 0.00000 -0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 -0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 -0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 -0.00000 -0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 0.00000 -0.00000 0.00000 1.12735 D55 -0.97559 0.00000 0.00000 -0.00000 0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 0.00000 0.00000 -0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 -0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 -0.00000 0.00000 -1.02602 D63 1.93367 0.00000 0.00001 -0.00000 0.00001 1.93368 D64 -1.23943 0.00000 0.00001 -0.00000 0.00000 -1.23942 D65 -2.16757 0.00000 0.00001 -0.00000 0.00001 -2.16756 D66 0.94252 0.00000 0.00001 -0.00000 0.00000 0.94252 D67 -0.10431 0.00000 0.00001 -0.00000 0.00000 -0.10430 D68 3.00578 -0.00000 0.00001 -0.00000 0.00000 3.00578 D69 -0.00062 -0.00000 -0.00000 0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 -0.00000 -0.00000 0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 -0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 0.00000 0.00000 -0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 -0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 0.00000 0.00096 D86 -3.13772 -0.00000 0.00000 -0.00000 0.00000 -3.13771 D87 3.13963 -0.00000 -0.00000 0.00000 -0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06632 0.00000 0.00004 0.00000 0.00004 -3.06629 D90 0.07582 0.00000 0.00004 0.00000 0.00004 0.07585 D91 0.07830 0.00000 0.00004 0.00000 0.00004 0.07834 D92 -3.06274 0.00000 0.00004 0.00000 0.00004 -3.06270 D93 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00233 -0.00000 -0.00000 0.00000 -0.00000 -0.00233 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.13795 -0.00000 -0.00000 0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 0.00000 -0.00000 0.00000 -3.13771 D102 0.00960 0.00000 0.00001 -0.00000 0.00000 0.00961 D103 0.00334 -0.00000 0.00000 -0.00000 0.00000 0.00334 D104 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D105 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D106 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D107 -0.00264 -0.00000 -0.00000 0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 -0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D111 3.13421 0.00000 -0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 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 0.000024 0.000004 NO Predicted change in Energy=-4.915560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716881 2.570076 2 9 0 -3.569143 -1.124052 1.740371 3 9 0 -7.011474 -1.113603 -1.428648 4 8 0 -0.871651 0.275443 -1.264316 5 7 0 -2.122068 2.042586 0.714933 6 7 0 1.547887 -1.021101 0.236550 7 7 0 -1.813702 2.737687 -0.402149 8 7 0 -3.474247 3.765178 0.724607 9 7 0 8.648132 0.957591 -1.666381 10 6 0 -1.559277 -0.214786 -0.140719 11 6 0 -0.888224 -1.566558 0.262677 12 6 0 -1.431729 0.804091 1.016682 13 6 0 -3.037259 -0.461098 -0.474549 14 6 0 -0.806522 -2.523758 -0.929621 15 6 0 0.476515 -1.386717 0.873047 16 6 0 -3.968857 -0.899541 0.467970 17 6 0 -3.518354 -0.256797 -1.770156 18 6 0 2.650206 -0.972066 1.061017 19 6 0 -5.304776 -1.125914 0.179650 20 6 0 -4.850678 -0.470454 -2.111016 21 6 0 -3.113229 2.666943 1.370254 22 6 0 2.403006 -1.318239 2.367222 23 6 0 -5.723123 -0.901916 -1.123829 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654860 3.758622 -0.352599 26 6 0 5.122841 -0.581204 1.259916 27 6 0 4.015316 -0.150162 -0.842171 28 6 0 6.332342 -0.190412 0.709813 29 6 0 5.219930 0.242360 -1.403896 30 6 0 6.388328 0.225267 -0.629189 31 6 0 7.633877 0.628825 -1.201114 32 1 0 -1.530540 -2.010858 1.029092 33 1 0 -0.372757 1.027411 1.169513 34 1 0 -1.852051 0.410573 1.942027 35 1 0 -0.151250 -2.114456 -1.699842 36 1 0 -1.797562 -2.688144 -1.360253 37 1 0 -0.407129 -3.488990 -0.607526 38 1 0 -1.065084 1.231412 -1.326222 39 1 0 -2.813441 0.072274 -2.525209 40 1 0 -5.990429 -1.464581 0.947114 41 1 0 -5.210736 -0.308467 -3.120715 42 1 0 -3.527650 2.296570 2.297598 43 1 0 3.086167 -1.357591 3.203584 44 1 0 -2.668033 4.520425 -1.120082 45 1 0 5.101834 -0.905839 2.294925 46 1 0 3.106837 -0.138686 -1.433653 47 1 0 7.236268 -0.206947 1.309256 48 1 0 5.262434 0.563445 -2.439302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081765 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720327 3.128544 4.804539 7 N 5.937191 4.752367 6.550036 2.773704 1.351343 8 N 7.162652 4.994532 6.399296 4.786185 2.189932 9 N 9.353059 12.853054 15.797773 9.552657 11.083550 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024674 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400788 5.655307 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965114 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143080 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637319 11.138140 5.197245 6.608150 25 C 7.079317 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722162 12.439994 6.560452 7.724635 27 C 4.975927 8.071059 11.084326 4.923596 6.700761 28 C 6.078851 9.998657 13.545580 7.484098 8.744333 29 C 6.293704 9.434050 12.306360 6.093269 7.850808 30 C 6.767360 10.324084 13.490234 7.287881 8.805462 31 C 8.192129 11.714630 14.750395 8.513100 10.042331 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279247 3.895068 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949542 6.938151 2.533827 5.195793 36 H 4.783438 3.898558 5.446902 3.106343 5.176051 37 H 3.817936 4.593896 7.066405 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465960 6.136059 4.881241 2.131899 43 H 2.446990 6.818261 11.112132 6.188155 6.699276 44 H 8.012783 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691432 12.674399 7.053095 7.960800 46 H 4.906617 7.457485 10.165172 4.003567 6.059358 47 H 6.777928 10.852827 14.536723 8.520230 9.643240 48 H 7.117244 9.915345 12.429108 6.252242 8.165043 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687235 12.670889 0.000000 10 C 3.232173 2.974924 4.500668 10.387170 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431970 1.547241 13 C 4.673631 3.425574 4.414787 11.831378 1.535104 14 C 3.026744 5.382884 7.028793 10.102133 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930306 2.577881 17 C 5.502529 3.707319 4.733082 12.227383 2.548493 18 C 1.377410 5.985783 7.750069 6.865667 4.442678 19 C 6.853700 5.239609 5.250770 14.227876 3.868017 20 C 6.837829 4.736625 5.279763 13.581417 3.844575 21 C 6.050864 2.198907 1.324127 12.266730 3.605852 22 C 2.315013 6.473066 7.942381 7.775021 4.817371 23 C 7.398136 5.389907 5.500538 14.501210 4.333159 24 C 2.454108 6.699945 8.594399 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718764 4.127126 26 C 3.744474 7.867219 9.648187 4.833093 6.837159 27 C 2.830261 6.520026 8.595245 4.834193 5.618923 28 C 4.879040 8.727443 10.574313 3.510996 7.937358 29 C 4.215601 7.530081 9.619224 3.511841 6.911023 30 C 5.072751 8.581206 10.565705 2.592061 7.974752 31 C 6.467488 9.713001 11.701945 1.163303 9.292480 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456406 2.160460 34 H 4.064224 3.303346 3.920077 11.116370 2.194224 35 H 2.798590 5.290656 7.175678 9.320285 2.832340 36 H 4.064584 5.509797 6.985934 11.067865 2.767949 37 H 3.259606 6.386872 7.987787 10.143521 3.502252 38 H 3.787306 1.919167 4.053385 9.723027 1.934201 39 H 5.276738 3.551237 4.963417 11.527751 2.709451 40 H 7.584708 6.076563 5.807844 15.066013 4.730802 41 H 7.580109 5.311261 5.864851 13.992363 4.714054 42 H 6.404369 3.228132 2.152663 12.874613 4.015818 43 H 3.358992 7.333576 8.684879 7.746747 5.836995 44 H 7.093867 2.103204 2.150176 11.876356 4.960919 45 H 4.108617 8.268865 9.891080 5.633875 7.126030 46 H 2.449196 5.792169 7.950403 5.653489 4.842529 47 H 5.845616 9.669630 11.438300 3.493412 8.914264 48 H 4.844463 7.677826 9.828072 3.495099 7.240501 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451842 5.913232 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573361 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703775 8.343262 6.612484 4.731476 27 C 5.222219 5.834058 7.068991 5.375103 4.122397 28 C 7.364122 7.833519 9.448037 7.687369 5.979006 29 C 6.584770 7.100655 8.339047 6.647892 5.508026 30 C 7.546806 8.012317 9.451809 7.708000 6.309100 31 C 8.921244 9.334589 10.751231 9.014035 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359825 6.873515 8.608868 6.922719 4.862773 46 H 4.569121 5.243239 6.226857 4.610532 3.714437 47 H 8.303688 8.731665 10.430336 8.664102 6.875784 48 H 7.047567 7.537477 8.590392 6.974395 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823137 4.539403 4.998123 22 C 6.662064 7.301168 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806376 1.470258 9.272540 9.174833 25 C 4.909013 4.344960 7.247168 5.582476 5.079245 26 C 9.131675 9.162796 2.511226 10.497565 10.528368 27 C 8.125580 7.591358 2.482171 9.426575 8.962053 28 C 10.328410 10.158291 3.780536 11.686691 11.536700 29 C 9.446778 8.760189 3.762194 10.730761 10.120537 30 C 10.475697 9.983814 4.273635 11.798669 11.357601 31 C 11.821386 11.201803 5.702373 13.129903 12.565844 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749543 34 H 2.893114 4.123379 4.791471 4.169900 5.118118 35 H 4.555168 3.846197 4.095797 5.573916 4.995641 36 H 3.354999 3.006758 5.346973 4.136715 3.847507 37 H 4.532973 4.634490 4.297237 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709087 4.802748 7.097818 4.399690 5.370540 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536675 45 H 9.252850 9.552684 2.745431 10.621692 10.892858 46 H 7.366174 6.634783 2.669534 8.621636 7.993181 47 H 11.257987 11.186919 4.656070 12.625303 12.564313 48 H 9.788222 8.844365 4.629661 11.017203 10.171123 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812902 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632907 7.936442 0.000000 26 C 8.854123 3.027681 11.109457 1.403571 9.051350 27 C 7.977911 3.776791 9.771471 1.403093 7.746582 28 C 9.890374 4.411200 12.214857 2.425722 9.873875 29 C 9.111315 4.959019 11.006280 2.426447 8.688017 30 C 10.011951 5.219548 12.173843 2.803580 9.712897 31 C 11.236821 6.624658 13.444649 4.232337 10.787665 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826414 6.132547 4.651836 3.870960 34 H 2.647395 4.612493 5.109530 6.054388 4.137541 35 H 6.407854 4.868182 5.731301 4.899209 6.525042 36 H 6.153341 5.780613 4.319321 6.397740 6.581118 37 H 7.009287 4.632294 5.934586 5.357813 7.592442 38 H 3.677857 5.671851 5.127316 5.626449 3.140401 39 H 4.690076 7.285652 3.373301 7.430874 4.281886 40 H 5.052407 8.513981 2.162603 9.986605 6.332229 41 H 5.781125 9.439606 2.145291 9.847985 5.544022 42 H 1.081150 6.945817 5.172676 8.202890 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472395 44 H 3.136140 8.483321 6.223775 8.498371 1.081456 45 H 9.005945 2.731112 11.351986 2.165336 9.430423 46 H 7.377173 4.041457 8.868298 2.147004 7.039520 47 H 10.741278 5.070965 13.204117 3.408790 10.785264 48 H 9.438705 5.900825 11.160654 3.409767 8.789029 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141688 8.077183 7.520988 8.393963 33 H 5.726903 4.968776 6.830284 6.206198 7.042091 34 H 7.077995 6.518602 8.298424 7.825370 8.634196 35 H 6.239156 4.685544 7.179509 5.872967 7.027566 36 H 7.693924 6.363907 8.753239 7.604930 8.719588 37 H 6.520976 5.546247 7.618167 6.798601 7.744315 38 H 6.947238 5.287109 7.803137 6.362834 7.553247 39 H 8.816960 7.036620 9.704624 8.113034 9.396322 40 H 11.152712 10.249106 12.390743 11.580719 12.592615 41 H 11.227071 9.504570 12.162629 10.585351 11.875642 42 H 9.175477 8.528833 10.292016 9.718076 10.544336 43 H 2.920388 4.323117 4.256625 5.323689 5.300930 44 H 9.611906 8.158357 10.322174 8.977881 10.035290 45 H 1.084930 3.404840 2.130391 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359721 3.254421 0.000000 34 H 9.995489 2.607709 1.779207 0.000000 35 H 8.269372 3.059453 4.260703 4.746758 0.000000 36 H 9.998982 2.497796 4.715414 4.528804 1.776171 37 H 9.053537 2.474964 4.853548 4.877972 1.774253 38 H 8.720705 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314896 4.529922 4.582021 3.542638 40 H 13.950590 4.493968 6.149611 4.651046 6.443969 41 H 13.021039 5.801971 6.602777 6.117936 5.556876 42 H 11.815331 4.914417 3.582833 2.547754 6.843739 43 H 6.635426 5.144819 4.667959 5.394806 5.924298 44 H 11.012741 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841914 5.913980 7.086183 6.709233 46 H 4.597525 5.574532 4.499315 6.023909 3.819641 47 H 2.675550 8.954860 7.709762 9.131225 8.201749 48 H 2.676028 8.049924 6.707771 8.356753 6.084893 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358829 4.694182 43 H 6.815408 5.592007 6.667456 8.346794 9.353486 44 H 7.264907 8.338174 3.664635 4.667074 7.150658 45 H 8.008658 6.741333 7.464009 9.318904 11.187810 46 H 5.527953 4.924935 4.392453 6.023761 9.496647 47 H 9.741289 8.536239 8.827631 10.760007 13.291287 48 H 7.847338 7.205663 6.459304 8.091254 11.925084 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663409 9.204533 2.256691 10.073602 0.000000 46 H 8.488641 7.991816 4.794802 7.426626 4.297770 47 H 13.212224 11.095330 4.704870 11.240326 2.452713 48 H 10.531469 10.134472 6.345761 8.960488 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797059935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2411 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000587 -0.000003078 -0.000002096 2 9 0.000000361 -0.000002189 -0.000000599 3 9 -0.000000386 0.000001460 0.000000225 4 8 -0.000000281 0.000001483 0.000000635 5 7 -0.000000028 -0.000000959 0.000003170 6 7 0.000000128 -0.000000249 -0.000001441 7 7 -0.000000110 0.000000218 0.000003881 8 7 0.000000063 -0.000001031 0.000005339 9 7 -0.000000398 0.000002206 -0.000000565 10 6 -0.000000139 0.000000073 0.000000183 11 6 0.000000051 -0.000000346 -0.000001576 12 6 0.000000159 -0.000001191 0.000001357 13 6 -0.000000249 0.000000407 0.000000166 14 6 -0.000000129 0.000001052 -0.000002745 15 6 0.000000245 -0.000001074 -0.000001629 16 6 0.000000288 -0.000000654 -0.000000191 17 6 -0.000000195 0.000001975 0.000000766 18 6 0.000000192 -0.000001222 -0.000001640 19 6 0.000000190 -0.000000403 0.000000017 20 6 -0.000000382 0.000002390 0.000000470 21 6 0.000000415 -0.000001848 0.000003800 22 6 0.000000562 -0.000002782 -0.000001977 23 6 -0.000000237 0.000001138 0.000000257 24 6 0.000000109 -0.000000506 -0.000001400 25 6 -0.000000335 0.000000552 0.000005137 26 6 0.000000301 -0.000001376 -0.000001657 27 6 -0.000000178 0.000001091 -0.000000932 28 6 0.000000164 -0.000000691 -0.000001420 29 6 -0.000000334 0.000001792 -0.000000730 30 6 -0.000000185 0.000000892 -0.000000946 31 6 -0.000000168 0.000001664 -0.000000797 32 1 0.000000303 -0.000001292 -0.000001987 33 1 0.000000222 -0.000001436 0.000001419 34 1 0.000000429 -0.000002383 0.000000944 35 1 -0.000000295 0.000001999 -0.000002387 36 1 -0.000000187 0.000001550 -0.000002719 37 1 -0.000000021 0.000000683 -0.000003976 38 1 -0.000000291 0.000001510 0.000001777 39 1 -0.000000558 0.000002907 0.000000777 40 1 0.000000213 -0.000001337 -0.000000385 41 1 -0.000000674 0.000003555 0.000000805 42 1 0.000000440 -0.000002848 0.000003540 43 1 0.000000714 -0.000003764 -0.000002161 44 1 -0.000000354 0.000001238 0.000006055 45 1 0.000000507 -0.000002604 -0.000002045 46 1 -0.000000291 0.000001762 -0.000000715 47 1 0.000000284 -0.000001363 -0.000001666 48 1 -0.000000521 0.000003026 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000040 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= -5.00D-12 DEPred=-4.92D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.70238846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31067 0.68933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 0.00000 1.89081 A36 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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=-8.205214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716886 2.570071 2 9 0 -3.569142 -1.124057 1.740369 3 9 0 -7.011476 -1.113599 -1.428648 4 8 0 -0.871652 0.275447 -1.264316 5 7 0 -2.122068 2.042584 0.714939 6 7 0 1.547887 -1.021101 0.236547 7 7 0 -1.813703 2.737688 -0.402142 8 7 0 -3.474247 3.765176 0.724618 9 7 0 8.648134 0.957587 -1.666381 10 6 0 -1.559277 -0.214785 -0.140720 11 6 0 -0.888224 -1.566558 0.262673 12 6 0 -1.431729 0.804089 1.016684 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806522 -2.523755 -0.929629 15 6 0 0.476515 -1.386719 0.873043 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518355 -0.256792 -1.770156 18 6 0 2.650206 -0.972066 1.061015 19 6 0 -5.304776 -1.125914 0.179650 20 6 0 -4.850679 -0.470448 -2.111015 21 6 0 -3.113229 2.666940 1.370262 22 6 0 2.403005 -1.318243 2.367219 23 6 0 -5.723124 -0.901913 -1.123829 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654861 3.758623 -0.352589 26 6 0 5.122836 -0.581176 1.259925 27 6 0 4.015322 -0.150191 -0.842180 28 6 0 6.332338 -0.190386 0.709821 29 6 0 5.219937 0.242331 -1.403905 30 6 0 6.388330 0.225264 -0.629189 31 6 0 7.633879 0.628821 -1.201114 32 1 0 -1.530540 -2.010860 1.029086 33 1 0 -0.372757 1.027409 1.169514 34 1 0 -1.852050 0.410568 1.942028 35 1 0 -0.151249 -2.114451 -1.699848 36 1 0 -1.797562 -2.688140 -1.360261 37 1 0 -0.407129 -3.488988 -0.607536 38 1 0 -1.065085 1.231416 -1.326219 39 1 0 -2.813443 0.072281 -2.525208 40 1 0 -5.990429 -1.464583 0.947113 41 1 0 -5.210738 -0.308458 -3.120714 42 1 0 -3.527649 2.296565 2.297605 43 1 0 3.086166 -1.357600 3.203581 44 1 0 -2.668035 4.520429 -1.120070 45 1 0 5.101824 -0.905785 2.294941 46 1 0 3.106848 -0.138735 -1.433669 47 1 0 7.236259 -0.206898 1.309272 48 1 0 5.262445 0.563392 -2.439318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081763 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128545 4.804539 7 N 5.937190 4.752367 6.550035 2.773704 1.351343 8 N 7.162651 4.994532 6.399295 4.786185 2.189932 9 N 9.353060 12.853055 15.797775 9.552659 11.083554 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258187 9.978304 4.400788 5.655306 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143080 5.873796 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637319 11.138141 5.197246 6.608150 25 C 7.079316 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722157 12.439992 6.560448 7.724621 27 C 4.975928 8.071064 11.084330 4.923605 6.700779 28 C 6.078851 9.998653 13.545579 7.484095 8.744321 29 C 6.293704 9.434054 12.306364 6.093277 7.850825 30 C 6.767361 10.324084 13.490236 7.287883 8.805464 31 C 8.192129 11.714630 14.750396 8.513103 10.042334 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279246 3.895068 7.443584 2.595741 2.072995 34 H 3.419289 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949542 6.938152 2.533827 5.195793 36 H 4.783438 3.898559 5.446903 3.106342 5.176051 37 H 3.817937 4.593896 7.066406 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872045 3.465961 6.136059 4.881241 2.131899 43 H 2.446990 6.818259 11.112130 6.188156 6.699276 44 H 8.012783 6.391738 7.120601 4.611688 3.131301 45 H 4.435238 8.691423 12.674396 7.053087 7.960773 46 H 4.906617 7.457494 10.165178 4.003584 6.059392 47 H 6.777928 10.852820 14.536720 8.520225 9.643220 48 H 7.117244 9.915351 12.429114 6.252254 8.165071 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687240 12.670894 0.000000 10 C 3.232173 2.974924 4.500668 10.387172 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431972 1.547241 13 C 4.673631 3.425574 4.414787 11.831380 1.535104 14 C 3.026744 5.382884 7.028794 10.102132 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316390 4.697883 12.930307 2.577881 17 C 5.502530 3.707319 4.733082 12.227385 2.548493 18 C 1.377410 5.985783 7.750068 6.865668 4.442678 19 C 6.853701 5.239608 5.250770 14.227878 3.868017 20 C 6.837830 4.736624 5.279763 13.581419 3.844575 21 C 6.050864 2.198907 1.324127 12.266734 3.605852 22 C 2.315013 6.473065 7.942379 7.775022 4.817370 23 C 7.398137 5.389907 5.500538 14.501212 4.333159 24 C 2.454108 6.699946 8.594399 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718770 4.127126 26 C 3.744475 7.867204 9.648169 4.833093 6.837154 27 C 2.830260 6.520047 8.595266 4.834193 5.618930 28 C 4.879041 8.727431 10.574298 3.510996 7.937354 29 C 4.215601 7.530101 9.619245 3.511841 6.911029 30 C 5.072751 8.581210 10.565708 2.592061 7.974754 31 C 6.467488 9.713005 11.701949 1.163303 9.292482 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959002 2.733402 4.160834 9.456408 2.160460 34 H 4.064224 3.303346 3.920077 11.116372 2.194224 35 H 2.798590 5.290656 7.175678 9.320284 2.832341 36 H 4.064584 5.509797 6.985934 11.067863 2.767949 37 H 3.259606 6.386872 7.987787 10.143519 3.502252 38 H 3.787307 1.919167 4.053385 9.723031 1.934201 39 H 5.276739 3.551237 4.963417 11.527754 2.709451 40 H 7.584708 6.076562 5.807844 15.066014 4.730801 41 H 7.580110 5.311260 5.864851 13.992366 4.714054 42 H 6.404368 3.228132 2.152663 12.874616 4.015818 43 H 3.358992 7.333576 8.684878 7.746749 5.836995 44 H 7.093867 2.103204 2.150176 11.876363 4.960919 45 H 4.108619 8.268838 9.891046 5.633875 7.126022 46 H 2.449194 5.792209 7.950442 5.653489 4.842543 47 H 5.845617 9.669609 11.438274 3.493412 8.914257 48 H 4.844462 7.677859 9.828108 3.495099 7.240511 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180836 6.531313 24 C 4.941633 5.573361 7.050613 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703763 8.343259 6.612491 4.731477 27 C 5.222218 5.834071 7.068997 5.375094 4.122396 28 C 7.364123 7.833509 9.448035 7.687374 5.979006 29 C 6.584769 7.100667 8.339052 6.647884 5.508026 30 C 7.546806 8.012319 9.451811 7.708000 6.309100 31 C 8.921244 9.334591 10.751232 9.014034 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465052 7.199215 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359828 6.873494 8.608862 6.922733 4.862774 46 H 4.569119 5.243265 6.226867 4.610514 3.714436 47 H 8.303690 8.731650 10.430331 8.664111 6.875784 48 H 7.047565 7.537496 8.590401 6.974382 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823136 4.539403 4.998123 22 C 6.662063 7.301168 1.373723 8.014508 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806377 1.470258 9.272540 9.174834 25 C 4.909013 4.344960 7.247168 5.582475 5.079245 26 C 9.131671 9.162794 2.511226 10.497562 10.528367 27 C 8.125585 7.591363 2.482171 9.426579 8.962058 28 C 10.328407 10.158289 3.780536 11.686689 11.536699 29 C 9.446783 8.760194 3.762194 10.730764 10.120542 30 C 10.475698 9.983816 4.273635 11.798670 11.357603 31 C 11.821387 11.201805 5.702373 13.129904 12.565847 32 H 2.737749 3.855375 4.307987 3.968568 4.822492 33 H 4.139715 4.492841 3.626014 5.471877 5.749542 34 H 2.893114 4.123379 4.791469 4.169900 5.118118 35 H 4.555168 3.846198 4.095798 5.573917 4.995643 36 H 3.355000 3.006758 5.346973 4.136716 3.847508 37 H 4.532973 4.634491 4.297238 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709088 4.802749 7.097816 4.399690 5.370540 43 H 7.580682 8.340836 2.220200 8.922205 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536674 45 H 9.252843 9.552680 2.745432 10.621687 10.892855 46 H 7.366183 6.634793 2.669534 8.621643 7.993189 47 H 11.257982 11.186916 4.656071 12.625299 12.564310 48 H 9.788229 8.844373 4.629661 11.017209 10.171130 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812901 2.538933 9.809071 0.000000 25 C 2.090476 7.665112 5.632907 7.936443 0.000000 26 C 8.854106 3.027680 11.109455 1.403571 9.051333 27 C 7.977930 3.776792 9.771476 1.403093 7.746604 28 C 9.890360 4.411200 12.214855 2.425722 9.873861 29 C 9.111333 4.959019 11.006285 2.426447 8.688039 30 C 10.011953 5.219549 12.173845 2.803580 9.712901 31 C 11.236824 6.624658 13.444650 4.232337 10.787670 32 H 4.950063 4.212255 4.841752 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651835 3.870960 34 H 2.647395 4.612491 5.109530 6.054386 4.137541 35 H 6.407854 4.868183 5.731303 4.899210 6.525043 36 H 6.153342 5.780613 4.319322 6.397740 6.581118 37 H 7.009287 4.632295 5.934587 5.357814 7.592442 38 H 3.677857 5.671852 5.127316 5.626450 3.140401 39 H 4.690076 7.285653 3.373301 7.430876 4.281885 40 H 5.052407 8.513980 2.162603 9.986604 6.332229 41 H 5.781125 9.439606 2.145292 9.847987 5.544021 42 H 1.081150 6.945815 5.172676 8.202888 3.150063 43 H 7.615147 1.080629 9.825361 2.948840 8.472395 44 H 3.136140 8.483320 6.223774 8.498372 1.081456 45 H 9.005914 2.731111 11.351982 2.165336 9.430392 46 H 7.377208 4.041458 8.868305 2.147003 7.039562 47 H 10.741255 5.070965 13.204114 3.408790 10.785240 48 H 9.438735 5.900826 11.160661 3.409767 8.789066 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141686 8.077184 7.520987 8.393963 33 H 5.726889 4.968792 6.830273 6.206211 7.042092 34 H 7.077984 6.518614 8.298414 7.825380 8.634197 35 H 6.239164 4.685534 7.179515 5.872958 7.027565 36 H 7.693931 6.363899 8.753244 7.604922 8.719587 37 H 6.520988 5.546233 7.618177 6.798589 7.744314 38 H 6.947230 5.287123 7.803131 6.362847 7.553250 39 H 8.816959 7.036627 9.704623 8.113041 9.396325 40 H 11.152709 10.249110 12.390741 11.580722 12.592616 41 H 11.227071 9.504575 12.162629 10.585357 11.875644 42 H 9.175460 8.528849 10.292002 9.718092 10.544337 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611889 8.158380 10.322160 8.977905 10.035295 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359723 3.254421 0.000000 34 H 9.995490 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260703 4.746757 0.000000 36 H 9.998981 2.497796 4.715414 4.528805 1.776171 37 H 9.053535 2.474963 4.853548 4.877972 1.774253 38 H 8.720708 4.034410 2.598004 3.460426 3.488484 39 H 10.545591 4.314896 4.529922 4.582021 3.542639 40 H 13.950590 4.493968 6.149611 4.651046 6.443970 41 H 13.021042 5.801971 6.602776 6.117936 5.556878 42 H 11.815333 4.914417 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667959 5.394804 5.924298 44 H 11.012747 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841917 5.913955 7.086162 6.709247 46 H 4.597525 5.574529 4.499345 6.023930 3.819620 47 H 2.675550 8.954861 7.709745 9.131210 8.201758 48 H 2.676029 8.049922 6.707793 8.356769 6.084878 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358829 4.694182 43 H 6.815408 5.592007 6.667457 8.346794 9.353484 44 H 7.264907 8.338174 3.664635 4.667073 7.150658 45 H 8.008671 6.741355 7.463994 9.318901 11.187804 46 H 5.527937 4.924908 4.392481 6.023772 9.496654 47 H 9.741298 8.536255 8.827620 10.760004 13.291283 48 H 7.847326 7.205642 6.459325 8.091263 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610273 0.000000 44 H 5.812578 4.167134 9.292793 0.000000 45 H 11.663407 9.204502 2.256688 10.073570 0.000000 46 H 8.488649 7.991848 4.794805 7.426670 4.297771 47 H 13.212222 11.095307 4.704869 11.240300 2.452713 48 H 10.531476 10.134499 6.345764 8.960528 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796400698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3279 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000590 -0.000003073 -0.000002119 2 9 0.000000414 -0.000002214 -0.000000443 3 9 -0.000000216 0.000001487 0.000000271 4 8 -0.000000284 0.000001453 0.000000614 5 7 0.000000155 -0.000000946 0.000002882 6 7 0.000000106 -0.000000261 -0.000001444 7 7 -0.000000200 0.000000468 0.000003761 8 7 0.000000023 -0.000000942 0.000005313 9 7 -0.000000371 0.000002217 -0.000000577 10 6 0.000000040 0.000000113 0.000000168 11 6 0.000000129 -0.000000369 -0.000001572 12 6 0.000000196 -0.000001290 0.000001379 13 6 -0.000000023 0.000000468 0.000000205 14 6 -0.000000118 0.000001064 -0.000002734 15 6 0.000000192 -0.000001058 -0.000001619 16 6 0.000000050 -0.000000720 -0.000000099 17 6 -0.000000424 0.000001993 0.000000461 18 6 0.000000265 -0.000001220 -0.000001610 19 6 0.000000048 -0.000000388 -0.000000157 20 6 -0.000000456 0.000002339 0.000000606 21 6 0.000000165 -0.000001724 0.000004002 22 6 0.000000549 -0.000002773 -0.000001991 23 6 -0.000000203 0.000001154 0.000000211 24 6 0.000000123 -0.000000502 -0.000001410 25 6 -0.000000116 0.000000219 0.000005162 26 6 0.000000268 -0.000001390 -0.000001675 27 6 -0.000000178 0.000001091 -0.000000892 28 6 0.000000158 -0.000000702 -0.000001439 29 6 -0.000000332 0.000001808 -0.000000714 30 6 -0.000000148 0.000000907 -0.000000961 31 6 -0.000000237 0.000001640 -0.000000766 32 1 0.000000268 -0.000001303 -0.000001968 33 1 0.000000218 -0.000001440 0.000001411 34 1 0.000000390 -0.000002410 0.000001002 35 1 -0.000000294 0.000002003 -0.000002389 36 1 -0.000000219 0.000001545 -0.000002732 37 1 -0.000000025 0.000000688 -0.000003974 38 1 -0.000000319 0.000001530 0.000001812 39 1 -0.000000522 0.000002913 0.000000787 40 1 0.000000251 -0.000001328 -0.000000382 41 1 -0.000000635 0.000003550 0.000000851 42 1 0.000000403 -0.000002889 0.000003631 43 1 0.000000710 -0.000003763 -0.000002168 44 1 -0.000000371 0.000001231 0.000006079 45 1 0.000000512 -0.000002629 -0.000002059 46 1 -0.000000296 0.000001788 -0.000000713 47 1 0.000000291 -0.000001390 -0.000001671 48 1 -0.000000526 0.000003052 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001649 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 0.000000019 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= 6.37D-12 DEPred=-8.21D-12 R=-7.76D-01 Trust test=-7.76D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.78762605D-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: 0.59451 0.40549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.260668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716883 2.570073 2 9 0 -3.569142 -1.124055 1.740370 3 9 0 -7.011475 -1.113601 -1.428648 4 8 0 -0.871651 0.275446 -1.264316 5 7 0 -2.122069 2.042585 0.714937 6 7 0 1.547887 -1.021100 0.236548 7 7 0 -1.813703 2.737688 -0.402145 8 7 0 -3.474248 3.765177 0.724614 9 7 0 8.648134 0.957587 -1.666382 10 6 0 -1.559277 -0.214785 -0.140719 11 6 0 -0.888224 -1.566558 0.262675 12 6 0 -1.431729 0.804090 1.016684 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806522 -2.523756 -0.929625 15 6 0 0.476515 -1.386718 0.873045 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518355 -0.256794 -1.770156 18 6 0 2.650206 -0.972066 1.061016 19 6 0 -5.304776 -1.125915 0.179649 20 6 0 -4.850678 -0.470450 -2.111016 21 6 0 -3.113230 2.666941 1.370259 22 6 0 2.403006 -1.318241 2.367221 23 6 0 -5.723123 -0.901914 -1.123829 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654861 3.758623 -0.352592 26 6 0 5.122838 -0.581187 1.259921 27 6 0 4.015320 -0.150179 -0.842176 28 6 0 6.332340 -0.190397 0.709818 29 6 0 5.219934 0.242342 -1.403902 30 6 0 6.388329 0.225265 -0.629189 31 6 0 7.633878 0.628822 -1.201114 32 1 0 -1.530540 -2.010859 1.029088 33 1 0 -0.372758 1.027410 1.169515 34 1 0 -1.852051 0.410570 1.942028 35 1 0 -0.151249 -2.114452 -1.699846 36 1 0 -1.797562 -2.688141 -1.360258 37 1 0 -0.407129 -3.488989 -0.607532 38 1 0 -1.065085 1.231415 -1.326220 39 1 0 -2.813442 0.072279 -2.525208 40 1 0 -5.990429 -1.464583 0.947113 41 1 0 -5.210737 -0.308461 -3.120714 42 1 0 -3.527651 2.296567 2.297602 43 1 0 3.086166 -1.357595 3.203583 44 1 0 -2.668034 4.520428 -1.120074 45 1 0 5.101828 -0.905807 2.294935 46 1 0 3.106844 -0.138715 -1.433663 47 1 0 7.236263 -0.206918 1.309265 48 1 0 5.262441 0.563413 -2.439312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720328 3.128545 4.804539 7 N 5.937190 4.752368 6.550036 2.773704 1.351343 8 N 7.162651 4.994533 6.399296 4.786185 2.189932 9 N 9.353060 12.853055 15.797775 9.552659 11.083554 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655307 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143080 5.873797 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637319 11.138141 5.197246 6.608151 25 C 7.079316 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722159 12.439993 6.560450 7.724627 27 C 4.975927 8.071062 11.084328 4.923601 6.700773 28 C 6.078851 9.998655 13.545580 7.484097 8.744327 29 C 6.293704 9.434053 12.306362 6.093274 7.850819 30 C 6.767361 10.324084 13.490235 7.287882 8.805464 31 C 8.192129 11.714631 14.750396 8.513102 10.042334 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279246 3.895068 7.443584 2.595742 2.072995 34 H 3.419289 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949542 6.938151 2.533827 5.195793 36 H 4.783438 3.898558 5.446902 3.106342 5.176051 37 H 3.817937 4.593896 7.066406 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872046 3.465961 6.136059 4.881241 2.131899 43 H 2.446990 6.818260 11.112131 6.188155 6.699276 44 H 8.012782 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691427 12.674398 7.053090 7.960784 46 H 4.906617 7.457491 10.165176 4.003577 6.059379 47 H 6.777928 10.852823 14.536722 8.520227 9.643228 48 H 7.117244 9.915349 12.429112 6.252250 8.165061 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687239 12.670894 0.000000 10 C 3.232173 2.974924 4.500668 10.387172 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431972 1.547241 13 C 4.673631 3.425575 4.414787 11.831379 1.535104 14 C 3.026743 5.382884 7.028794 10.102132 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930307 2.577881 17 C 5.502530 3.707319 4.733082 12.227384 2.548493 18 C 1.377410 5.985783 7.750069 6.865668 4.442678 19 C 6.853701 5.239609 5.250771 14.227877 3.868017 20 C 6.837830 4.736625 5.279763 13.581418 3.844575 21 C 6.050864 2.198907 1.324127 12.266734 3.605852 22 C 2.315013 6.473065 7.942380 7.775022 4.817370 23 C 7.398136 5.389907 5.500538 14.501212 4.333159 24 C 2.454108 6.699946 8.594400 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718769 4.127126 26 C 3.744475 7.867210 9.648177 4.833093 6.837156 27 C 2.830260 6.520039 8.595258 4.834194 5.618927 28 C 4.879041 8.727436 10.574305 3.510996 7.937356 29 C 4.215601 7.530094 9.619238 3.511841 6.911027 30 C 5.072751 8.581209 10.565708 2.592061 7.974753 31 C 6.467488 9.713004 11.701949 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959003 2.733402 4.160834 9.456409 2.160460 34 H 4.064225 3.303346 3.920077 11.116372 2.194224 35 H 2.798590 5.290656 7.175678 9.320284 2.832340 36 H 4.064584 5.509797 6.985934 11.067863 2.767949 37 H 3.259606 6.386872 7.987787 10.143519 3.502252 38 H 3.787307 1.919167 4.053385 9.723030 1.934201 39 H 5.276739 3.551237 4.963416 11.527753 2.709451 40 H 7.584708 6.076563 5.807845 15.066014 4.730801 41 H 7.580110 5.311261 5.864850 13.992364 4.714054 42 H 6.404369 3.228132 2.152663 12.874617 4.015818 43 H 3.358992 7.333576 8.684878 7.746748 5.836995 44 H 7.093867 2.103204 2.150176 11.876361 4.960919 45 H 4.108618 8.268848 9.891060 5.633875 7.126025 46 H 2.449194 5.792193 7.950427 5.653489 4.842538 47 H 5.845616 9.669617 11.438286 3.493412 8.914260 48 H 4.844463 7.677847 9.828094 3.495099 7.240508 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128108 5.437430 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573361 7.050613 5.333496 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703769 8.343261 6.612488 4.731477 27 C 5.222218 5.834067 7.068995 5.375097 4.122396 28 C 7.364122 7.833514 9.448036 7.687372 5.979006 29 C 6.584769 7.100663 8.339050 6.647887 5.508026 30 C 7.546806 8.012319 9.451811 7.708000 6.309100 31 C 8.921244 9.334591 10.751232 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359827 6.873503 8.608865 6.922727 4.862774 46 H 4.569120 5.243255 6.226863 4.610521 3.714437 47 H 8.303689 8.731657 10.430333 8.664107 6.875784 48 H 7.047566 7.537489 8.590397 6.974387 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823137 4.539403 4.998122 22 C 6.662064 7.301168 1.373723 8.014509 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806376 1.470258 9.272540 9.174833 25 C 4.909013 4.344960 7.247168 5.582476 5.079245 26 C 9.131673 9.162795 2.511226 10.497564 10.528367 27 C 8.125583 7.591361 2.482171 9.426578 8.962056 28 C 10.328409 10.158290 3.780536 11.686690 11.536699 29 C 9.446781 8.760192 3.762194 10.730763 10.120539 30 C 10.475698 9.983815 4.273635 11.798670 11.357602 31 C 11.821387 11.201804 5.702373 13.129904 12.565846 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123379 4.791470 4.169900 5.118118 35 H 4.555168 3.846198 4.095798 5.573916 4.995642 36 H 3.355000 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802748 7.097818 4.399690 5.370540 43 H 7.580682 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950366 6.365758 5.536675 45 H 9.252846 9.552682 2.745432 10.621689 10.892856 46 H 7.366179 6.634789 2.669534 8.621640 7.993185 47 H 11.257984 11.186917 4.656070 12.625301 12.564311 48 H 9.788226 8.844369 4.629661 11.017207 10.171127 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812902 2.538933 9.809071 0.000000 25 C 2.090476 7.665112 5.632908 7.936443 0.000000 26 C 8.854114 3.027680 11.109456 1.403571 9.051340 27 C 7.977923 3.776791 9.771474 1.403093 7.746596 28 C 9.890366 4.411200 12.214856 2.425722 9.873867 29 C 9.111326 4.959019 11.006283 2.426447 8.688031 30 C 10.011953 5.219549 12.173844 2.803580 9.712900 31 C 11.236824 6.624658 13.444650 4.232337 10.787669 32 H 4.950063 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651836 3.870960 34 H 2.647395 4.612492 5.109530 6.054388 4.137541 35 H 6.407854 4.868182 5.731302 4.899209 6.525042 36 H 6.153341 5.780613 4.319321 6.397740 6.581119 37 H 7.009287 4.632294 5.934586 5.357813 7.592442 38 H 3.677857 5.671851 5.127317 5.626450 3.140401 39 H 4.690076 7.285653 3.373301 7.430875 4.281885 40 H 5.052407 8.513981 2.162603 9.986605 6.332229 41 H 5.781124 9.439606 2.145292 9.847986 5.544022 42 H 1.081150 6.945816 5.172675 8.202890 3.150063 43 H 7.615148 1.080629 9.825361 2.948840 8.472395 44 H 3.136140 8.483320 6.223775 8.498372 1.081456 45 H 9.005927 2.731111 11.351984 2.165336 9.430405 46 H 7.377195 4.041458 8.868302 2.147003 7.039546 47 H 10.741265 5.070965 13.204115 3.408790 10.785250 48 H 9.438724 5.900826 11.160658 3.409767 8.789052 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077183 7.520987 8.393963 33 H 5.726896 4.968787 6.830279 6.206207 7.042093 34 H 7.077989 6.518610 8.298419 7.825377 8.634198 35 H 6.239160 4.685538 7.179512 5.872961 7.027565 36 H 7.693928 6.363902 8.753241 7.604925 8.719587 37 H 6.520983 5.546238 7.618172 6.798593 7.744314 38 H 6.947233 5.287118 7.803133 6.362842 7.553249 39 H 8.816959 7.036624 9.704624 8.113038 9.396323 40 H 11.152710 10.249108 12.390742 11.580721 12.592616 41 H 11.227071 9.504573 12.162629 10.585354 11.875643 42 H 9.175468 8.528844 10.292009 9.718086 10.544338 43 H 2.920387 4.323118 4.256625 5.323690 5.300931 44 H 9.611896 8.158371 10.322166 8.977896 10.035293 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359723 3.254421 0.000000 34 H 9.995491 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260703 4.746758 0.000000 36 H 9.998981 2.497796 4.715414 4.528804 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720707 4.034410 2.598004 3.460426 3.488484 39 H 10.545590 4.314896 4.529922 4.582021 3.542639 40 H 13.950590 4.493968 6.149611 4.651046 6.443969 41 H 13.021041 5.801972 6.602777 6.117936 5.556877 42 H 11.815334 4.914417 3.582833 2.547754 6.843739 43 H 6.635427 5.144818 4.667959 5.394805 5.924298 44 H 11.012745 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913965 7.086171 6.709241 46 H 4.597525 5.574530 4.499334 6.023922 3.819628 47 H 2.675550 8.954861 7.709753 9.131217 8.201754 48 H 2.676029 8.049923 6.707785 8.356764 6.084884 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939756 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358829 4.694182 43 H 6.815408 5.592007 6.667456 8.346794 9.353485 44 H 7.264907 8.338174 3.664635 4.667073 7.150659 45 H 8.008666 6.741346 7.464000 9.318902 11.187807 46 H 5.527943 4.924919 4.392470 6.023768 9.496651 47 H 9.741294 8.536248 8.827625 10.760005 13.291285 48 H 7.847330 7.205650 6.459317 8.091259 11.925088 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610274 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663407 9.204515 2.256689 10.073582 0.000000 46 H 8.488646 7.991836 4.794804 7.426653 4.297770 47 H 13.212223 11.095318 4.704869 11.240311 2.452713 48 H 10.531473 10.134490 6.345763 8.960513 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796417066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2015 1648. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1477 486. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000591 -0.000003070 -0.000002126 2 9 0.000000454 -0.000002231 -0.000000355 3 9 -0.000000115 0.000001500 0.000000301 4 8 -0.000000287 0.000001435 0.000000604 5 7 0.000000304 -0.000000920 0.000002695 6 7 0.000000116 -0.000000251 -0.000001433 7 7 -0.000000293 0.000000604 0.000003703 8 7 -0.000000005 -0.000000869 0.000005294 9 7 -0.000000417 0.000002202 -0.000000555 10 6 0.000000142 0.000000127 0.000000164 11 6 0.000000158 -0.000000372 -0.000001572 12 6 0.000000208 -0.000001341 0.000001404 13 6 0.000000110 0.000000508 0.000000217 14 6 -0.000000109 0.000001059 -0.000002730 15 6 0.000000171 -0.000001068 -0.000001617 16 6 -0.000000102 -0.000000768 -0.000000044 17 6 -0.000000561 0.000002003 0.000000281 18 6 0.000000310 -0.000001205 -0.000001600 19 6 -0.000000027 -0.000000380 -0.000000262 20 6 -0.000000505 0.000002309 0.000000697 21 6 0.000000006 -0.000001703 0.000004158 22 6 0.000000550 -0.000002774 -0.000002022 23 6 -0.000000186 0.000001173 0.000000179 24 6 0.000000133 -0.000000501 -0.000001407 25 6 0.000000045 0.000000022 0.000005157 26 6 0.000000162 -0.000001383 -0.000001702 27 6 -0.000000205 0.000001046 -0.000000813 28 6 0.000000125 -0.000000755 -0.000001222 29 6 -0.000000518 0.000001785 -0.000000828 30 6 -0.000000245 0.000000875 -0.000000920 31 6 0.000000083 0.000001745 -0.000000915 32 1 0.000000245 -0.000001304 -0.000001961 33 1 0.000000211 -0.000001435 0.000001406 34 1 0.000000369 -0.000002427 0.000001036 35 1 -0.000000292 0.000002009 -0.000002393 36 1 -0.000000235 0.000001545 -0.000002736 37 1 -0.000000030 0.000000696 -0.000003973 38 1 -0.000000331 0.000001546 0.000001833 39 1 -0.000000499 0.000002914 0.000000799 40 1 0.000000273 -0.000001324 -0.000000379 41 1 -0.000000613 0.000003551 0.000000874 42 1 0.000000386 -0.000002908 0.000003674 43 1 0.000000704 -0.000003765 -0.000002174 44 1 -0.000000383 0.000001235 0.000006091 45 1 0.000000528 -0.000002597 -0.000002067 46 1 -0.000000267 0.000001771 -0.000000724 47 1 0.000000332 -0.000001356 -0.000001667 48 1 -0.000000491 0.000003045 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000055 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= -2.18D-11 DEPred=-2.26D-12 R= 9.66D+00 Trust test= 9.66D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.42220151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41553 0.58447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 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1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 -0.00000 0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 0.00000 2.19277 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 -0.00000 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2.07346 0.00000 -0.00000 0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 -0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 -0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 -0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 -0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 0.00000 3.13490 D5 -2.80169 0.00000 -0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 -0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 -0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98309 D11 1.10346 -0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D13 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 D14 -2.07224 -0.00000 0.00000 0.00000 0.00000 -2.07224 D15 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D16 -0.00409 -0.00000 -0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 -0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 -0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 -0.00000 -0.00000 -0.00000 -0.00000 -3.11941 D22 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D23 -3.13474 0.00000 -0.00000 0.00000 -0.00000 -3.13474 D24 0.00574 0.00000 -0.00000 0.00000 0.00000 0.00574 D25 -3.14056 -0.00000 -0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D27 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 -0.00000 0.00000 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00000 0.00000 -2.98549 D33 -2.99048 -0.00000 0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 0.00000 -0.00000 0.00000 1.17589 D37 -2.93748 0.00000 0.00000 -0.00000 0.00000 -2.93748 D38 -0.88932 -0.00000 0.00000 -0.00000 0.00000 -0.88932 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 -0.00000 0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 0.00000 -0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 0.00000 -0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 0.00000 -0.00000 0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 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0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D82 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 -0.00000 0.00000 0.00000 3.13220 D84 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 0.00000 -0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 -0.00000 -0.00000 0.00000 -0.00000 -3.13772 D87 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13963 D88 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D89 -3.06630 -0.00000 -0.00001 -0.00000 -0.00001 -3.06631 D90 0.07584 -0.00000 -0.00001 -0.00000 -0.00001 0.07583 D91 0.07833 -0.00000 -0.00001 -0.00000 -0.00001 0.07832 D92 -3.06272 -0.00000 -0.00001 0.00000 -0.00001 -3.06273 D93 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D94 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 -0.00000 0.00000 -0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D100 3.13795 0.00000 -0.00000 0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 -0.00000 0.00000 -0.00000 -3.13771 D102 0.00960 -0.00000 -0.00000 0.00000 -0.00000 0.00960 D103 0.00334 0.00000 -0.00000 0.00000 -0.00000 0.00334 D104 -3.13253 -0.00000 -0.00000 0.00000 -0.00000 -3.13253 D105 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00264 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D111 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.543676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716886 2.570072 2 9 0 -3.569142 -1.124056 1.740370 3 9 0 -7.011475 -1.113598 -1.428648 4 8 0 -0.871651 0.275446 -1.264316 5 7 0 -2.122068 2.042584 0.714938 6 7 0 1.547887 -1.021101 0.236548 7 7 0 -1.813702 2.737688 -0.402144 8 7 0 -3.474246 3.765177 0.724615 9 7 0 8.648133 0.957589 -1.666381 10 6 0 -1.559277 -0.214786 -0.140719 11 6 0 -0.888224 -1.566558 0.262674 12 6 0 -1.431729 0.804089 1.016684 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806522 -2.523756 -0.929627 15 6 0 0.476515 -1.386719 0.873044 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518355 -0.256793 -1.770156 18 6 0 2.650206 -0.972067 1.061016 19 6 0 -5.304776 -1.125914 0.179649 20 6 0 -4.850679 -0.470449 -2.111016 21 6 0 -3.113228 2.666941 1.370260 22 6 0 2.403005 -1.318243 2.367220 23 6 0 -5.723123 -0.901913 -1.123829 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654860 3.758623 -0.352591 26 6 0 5.122837 -0.581181 1.259923 27 6 0 4.015320 -0.150186 -0.842178 28 6 0 6.332338 -0.190390 0.709820 29 6 0 5.219934 0.242336 -1.403904 30 6 0 6.388329 0.225266 -0.629189 31 6 0 7.633878 0.628824 -1.201114 32 1 0 -1.530540 -2.010860 1.029087 33 1 0 -0.372757 1.027408 1.169515 34 1 0 -1.852051 0.410569 1.942028 35 1 0 -0.151250 -2.114452 -1.699847 36 1 0 -1.797562 -2.688141 -1.360259 37 1 0 -0.407129 -3.488989 -0.607534 38 1 0 -1.065085 1.231415 -1.326219 39 1 0 -2.813442 0.072280 -2.525208 40 1 0 -5.990429 -1.464582 0.947113 41 1 0 -5.210737 -0.308459 -3.120714 42 1 0 -3.527649 2.296566 2.297603 43 1 0 3.086166 -1.357599 3.203582 44 1 0 -2.668032 4.520428 -1.120072 45 1 0 5.101826 -0.905795 2.294938 46 1 0 3.106845 -0.138727 -1.433666 47 1 0 7.236260 -0.206905 1.309269 48 1 0 5.262442 0.563402 -2.439316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334423 8.720328 3.128544 4.804539 7 N 5.937190 4.752368 6.550035 2.773704 1.351343 8 N 7.162652 4.994533 6.399296 4.786185 2.189932 9 N 9.353060 12.853055 15.797774 9.552658 11.083552 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138895 2.419934 2.919054 14 C 3.914322 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258188 9.978304 4.400788 5.655306 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836208 6.109230 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143080 5.873797 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637319 11.138141 5.197245 6.608149 25 C 7.079316 5.390450 6.623937 4.017910 2.090041 26 C 4.703976 8.722158 12.439992 6.560448 7.724622 27 C 4.975927 8.071063 11.084328 4.923602 6.700775 28 C 6.078851 9.998654 13.545579 7.484095 8.744322 29 C 6.293704 9.434053 12.306362 6.093275 7.850820 30 C 6.767361 10.324084 13.490235 7.287881 8.805463 31 C 8.192130 11.714631 14.750395 8.513101 10.042332 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279246 3.895068 7.443584 2.595742 2.072996 34 H 3.419290 2.311740 6.348559 3.355605 2.059644 35 H 4.382082 4.949542 6.938152 2.533827 5.195793 36 H 4.783438 3.898558 5.446903 3.106342 5.176051 37 H 3.817937 4.593896 7.066406 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437525 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872047 3.465961 6.136059 4.881241 2.131900 43 H 2.446990 6.818260 11.112131 6.188155 6.699276 44 H 8.012783 6.391739 7.120601 4.611688 3.131301 45 H 4.435238 8.691425 12.674397 7.053088 7.960777 46 H 4.906617 7.457492 10.165176 4.003580 6.059385 47 H 6.777928 10.852822 14.536721 8.520225 9.643222 48 H 7.117244 9.915350 12.429112 6.252251 8.165064 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687237 12.670891 0.000000 10 C 3.232173 2.974924 4.500668 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431971 1.547241 13 C 4.673631 3.425574 4.414787 11.831379 1.535104 14 C 3.026744 5.382884 7.028794 10.102133 2.553499 15 C 1.298708 4.886914 6.494041 8.872419 2.558435 16 C 5.522934 4.316391 4.697884 12.930307 2.577881 17 C 5.502529 3.707319 4.733082 12.227384 2.548493 18 C 1.377410 5.985782 7.750068 6.865668 4.442678 19 C 6.853701 5.239609 5.250771 14.227877 3.868017 20 C 6.837830 4.736624 5.279763 13.581418 3.844575 21 C 6.050864 2.198907 1.324127 12.266731 3.605852 22 C 2.315013 6.473065 7.942379 7.775022 4.817370 23 C 7.398136 5.389907 5.500538 14.501211 4.333159 24 C 2.454107 6.699945 8.594398 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718766 4.127126 26 C 3.744475 7.867205 9.648171 4.833093 6.837154 27 C 2.830260 6.520041 8.595261 4.834194 5.618928 28 C 4.879041 8.727432 10.574299 3.510996 7.937354 29 C 4.215601 7.530095 9.619239 3.511841 6.911027 30 C 5.072751 8.581207 10.565705 2.592061 7.974753 31 C 6.467488 9.713002 11.701946 1.163303 9.292481 32 H 3.329333 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456408 2.160460 34 H 4.064224 3.303346 3.920077 11.116372 2.194224 35 H 2.798590 5.290656 7.175678 9.320284 2.832340 36 H 4.064584 5.509797 6.985934 11.067864 2.767949 37 H 3.259606 6.386872 7.987787 10.143520 3.502252 38 H 3.787306 1.919166 4.053385 9.723029 1.934201 39 H 5.276739 3.551237 4.963416 11.527752 2.709451 40 H 7.584708 6.076563 5.807845 15.066014 4.730802 41 H 7.580110 5.311260 5.864850 13.992364 4.714054 42 H 6.404368 3.228132 2.152663 12.874615 4.015818 43 H 3.358992 7.333576 8.684879 7.746749 5.836995 44 H 7.093866 2.103204 2.150176 11.876358 4.960919 45 H 4.108619 8.268841 9.891051 5.633875 7.126023 46 H 2.449194 5.792200 7.950434 5.653489 4.842539 47 H 5.845617 9.669611 11.438277 3.493412 8.914258 48 H 4.844462 7.677851 9.828099 3.495099 7.240509 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439256 4.407497 2.451855 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586222 6.197324 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573360 7.050612 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703765 8.343259 6.612490 4.731477 27 C 5.222218 5.834068 7.068995 5.375096 4.122396 28 C 7.364122 7.833511 9.448035 7.687374 5.979006 29 C 6.584769 7.100664 8.339050 6.647886 5.508025 30 C 7.546806 8.012318 9.451810 7.708000 6.309100 31 C 8.921244 9.334590 10.751231 9.014034 7.719611 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712856 3.427753 5.394952 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359827 6.873498 8.608863 6.922730 4.862774 46 H 4.569119 5.243259 6.226865 4.610517 3.714436 47 H 8.303690 8.731652 10.430332 8.664110 6.875784 48 H 7.047565 7.537492 8.590398 6.974384 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309821 6.823136 4.539403 4.998122 22 C 6.662064 7.301168 1.373723 8.014509 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806376 1.470258 9.272540 9.174833 25 C 4.909013 4.344960 7.247167 5.582476 5.079245 26 C 9.131672 9.162794 2.511226 10.497563 10.528366 27 C 8.125584 7.591361 2.482171 9.426578 8.962057 28 C 10.328408 10.158289 3.780536 11.686689 11.536698 29 C 9.446781 8.760192 3.762194 10.730763 10.120539 30 C 10.475698 9.983815 4.273635 11.798669 11.357602 31 C 11.821387 11.201804 5.702373 13.129903 12.565845 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626014 5.471877 5.749542 34 H 2.893114 4.123378 4.791470 4.169900 5.118117 35 H 4.555168 3.846198 4.095798 5.573917 4.995642 36 H 3.355000 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802748 7.097817 4.399691 5.370540 43 H 7.580682 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950365 6.365757 5.536674 45 H 9.252845 9.552680 2.745432 10.621688 10.892855 46 H 7.366181 6.634790 2.669534 8.621641 7.993186 47 H 11.257983 11.186916 4.656071 12.625300 12.564310 48 H 9.788227 8.844370 4.629661 11.017207 10.171127 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076293 8.854079 0.000000 24 C 7.812901 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632907 7.936441 0.000000 26 C 8.854108 3.027680 11.109455 1.403571 9.051334 27 C 7.977925 3.776791 9.771474 1.403093 7.746598 28 C 9.890361 4.411200 12.214855 2.425722 9.873861 29 C 9.111328 4.959019 11.006283 2.426447 8.688033 30 C 10.011951 5.219549 12.173844 2.803580 9.712897 31 C 11.236822 6.624659 13.444649 4.232338 10.787666 32 H 4.950063 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651835 3.870960 34 H 2.647395 4.612492 5.109529 6.054387 4.137541 35 H 6.407854 4.868182 5.731302 4.899210 6.525042 36 H 6.153341 5.780613 4.319322 6.397741 6.581118 37 H 7.009288 4.632294 5.934586 5.357814 7.592441 38 H 3.677857 5.671851 5.127316 5.626449 3.140401 39 H 4.690076 7.285653 3.373301 7.430875 4.281885 40 H 5.052407 8.513981 2.162603 9.986605 6.332229 41 H 5.781124 9.439606 2.145291 9.847986 5.544021 42 H 1.081150 6.945816 5.172676 8.202888 3.150063 43 H 7.615149 1.080629 9.825361 2.948840 8.472395 44 H 3.136140 8.483320 6.223775 8.498370 1.081456 45 H 9.005919 2.731111 11.351983 2.165336 9.430396 46 H 7.377200 4.041458 8.868303 2.147003 7.039552 47 H 10.741258 5.070965 13.204114 3.408790 10.785242 48 H 9.438728 5.900826 11.160658 3.409767 8.789057 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520987 8.393963 33 H 5.726891 4.968789 6.830275 6.206208 7.042092 34 H 7.077986 6.518612 8.298416 7.825378 8.634197 35 H 6.239162 4.685536 7.179514 5.872960 7.027565 36 H 7.693930 6.363901 8.753243 7.604923 8.719588 37 H 6.520987 5.546236 7.618176 6.798591 7.744315 38 H 6.947230 5.287119 7.803130 6.362843 7.553248 39 H 8.816958 7.036624 9.704623 8.113038 9.396323 40 H 11.152709 10.249109 12.390741 11.580721 12.592616 41 H 11.227070 9.504573 12.162628 10.585354 11.875642 42 H 9.175463 8.528846 10.292004 9.718088 10.544336 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611890 8.158374 10.322159 8.977898 10.035291 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359722 3.254421 0.000000 34 H 9.995490 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260703 4.746758 0.000000 36 H 9.998982 2.497796 4.715414 4.528804 1.776171 37 H 9.053536 2.474964 4.853548 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460425 3.488484 39 H 10.545589 4.314896 4.529922 4.582020 3.542639 40 H 13.950590 4.493968 6.149611 4.651045 6.443970 41 H 13.021040 5.801971 6.602776 6.117935 5.556878 42 H 11.815332 4.914417 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667959 5.394806 5.924298 44 H 11.012743 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841917 5.913959 7.086167 6.709245 46 H 4.597525 5.574530 4.499339 6.023926 3.819624 47 H 2.675550 8.954861 7.709747 9.131213 8.201757 48 H 2.676029 8.049922 6.707789 8.356766 6.084881 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358829 4.694182 43 H 6.815408 5.592007 6.667456 8.346794 9.353485 44 H 7.264907 8.338174 3.664634 4.667073 7.150659 45 H 8.008669 6.741352 7.463995 9.318901 11.187806 46 H 5.527939 4.924913 4.392474 6.023769 9.496652 47 H 9.741296 8.536253 8.827621 10.760004 13.291284 48 H 7.847328 7.205646 6.459320 8.091260 11.925088 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812578 4.167134 9.292793 0.000000 45 H 11.663407 9.204508 2.256689 10.073574 0.000000 46 H 8.488646 7.991842 4.794804 7.426660 4.297770 47 H 13.212222 11.095311 4.704869 11.240302 2.452713 48 H 10.531473 10.134493 6.345764 8.960518 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796474224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000597 -0.000003066 -0.000002126 2 9 0.000000404 -0.000002205 -0.000000488 3 9 -0.000000272 0.000001475 0.000000255 4 8 -0.000000280 0.000001460 0.000000632 5 7 0.000000138 -0.000000953 0.000002968 6 7 0.000000058 -0.000000267 -0.000001465 7 7 -0.000000202 0.000000418 0.000003799 8 7 0.000000032 -0.000000976 0.000005335 9 7 -0.000000323 0.000002232 -0.000000597 10 6 -0.000000013 0.000000092 0.000000179 11 6 0.000000115 -0.000000364 -0.000001580 12 6 0.000000189 -0.000001291 0.000001374 13 6 -0.000000089 0.000000454 0.000000202 14 6 -0.000000123 0.000001060 -0.000002739 15 6 0.000000207 -0.000001060 -0.000001621 16 6 0.000000120 -0.000000702 -0.000000143 17 6 -0.000000369 0.000001988 0.000000540 18 6 0.000000247 -0.000001224 -0.000001598 19 6 0.000000083 -0.000000391 -0.000000117 20 6 -0.000000431 0.000002353 0.000000576 21 6 0.000000201 -0.000001751 0.000003957 22 6 0.000000534 -0.000002786 -0.000001951 23 6 -0.000000215 0.000001153 0.000000229 24 6 0.000000125 -0.000000501 -0.000001413 25 6 -0.000000150 0.000000294 0.000005137 26 6 0.000000350 -0.000001379 -0.000001667 27 6 -0.000000136 0.000001125 -0.000000962 28 6 0.000000185 -0.000000645 -0.000001619 29 6 -0.000000153 0.000001815 -0.000000626 30 6 -0.000000047 0.000000939 -0.000001010 31 6 -0.000000585 0.000001529 -0.000000612 32 1 0.000000279 -0.000001297 -0.000001977 33 1 0.000000217 -0.000001426 0.000001417 34 1 0.000000399 -0.000002394 0.000000980 35 1 -0.000000297 0.000001999 -0.000002387 36 1 -0.000000204 0.000001548 -0.000002724 37 1 -0.000000025 0.000000687 -0.000003977 38 1 -0.000000307 0.000001531 0.000001794 39 1 -0.000000529 0.000002907 0.000000794 40 1 0.000000245 -0.000001331 -0.000000376 41 1 -0.000000646 0.000003552 0.000000832 42 1 0.000000426 -0.000002871 0.000003588 43 1 0.000000722 -0.000003763 -0.000002159 44 1 -0.000000372 0.000001242 0.000006072 45 1 0.000000504 -0.000002633 -0.000002040 46 1 -0.000000311 0.000001784 -0.000000715 47 1 0.000000249 -0.000001395 -0.000001672 48 1 -0.000000549 0.000003036 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000027 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= 3.23D-11 DEPred=-2.54D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.46020374D-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: 0.59637 0.40363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.406370D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716884 2.570073 2 9 0 -3.569143 -1.124057 1.740370 3 9 0 -7.011474 -1.113600 -1.428650 4 8 0 -0.871651 0.275446 -1.264315 5 7 0 -2.122069 2.042585 0.714938 6 7 0 1.547887 -1.021101 0.236548 7 7 0 -1.813702 2.737688 -0.402143 8 7 0 -3.474247 3.765177 0.724615 9 7 0 8.648133 0.957587 -1.666383 10 6 0 -1.559277 -0.214785 -0.140719 11 6 0 -0.888224 -1.566558 0.262675 12 6 0 -1.431730 0.804090 1.016685 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806522 -2.523756 -0.929626 15 6 0 0.476515 -1.386718 0.873045 16 6 0 -3.968857 -0.899543 0.467969 17 6 0 -3.518354 -0.256793 -1.770156 18 6 0 2.650206 -0.972066 1.061016 19 6 0 -5.304776 -1.125915 0.179648 20 6 0 -4.850678 -0.470449 -2.111016 21 6 0 -3.113230 2.666941 1.370260 22 6 0 2.403006 -1.318241 2.367220 23 6 0 -5.723123 -0.901913 -1.123830 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654861 3.758623 -0.352591 26 6 0 5.122837 -0.581183 1.259922 27 6 0 4.015320 -0.150184 -0.842178 28 6 0 6.332339 -0.190392 0.709818 29 6 0 5.219934 0.242338 -1.403904 30 6 0 6.388329 0.225264 -0.629190 31 6 0 7.633878 0.628822 -1.201115 32 1 0 -1.530540 -2.010860 1.029088 33 1 0 -0.372758 1.027409 1.169517 34 1 0 -1.852052 0.410569 1.942029 35 1 0 -0.151250 -2.114452 -1.699846 36 1 0 -1.797562 -2.688141 -1.360258 37 1 0 -0.407129 -3.488988 -0.607532 38 1 0 -1.065084 1.231416 -1.326218 39 1 0 -2.813441 0.072280 -2.525208 40 1 0 -5.990429 -1.464583 0.947111 41 1 0 -5.210736 -0.308459 -3.120715 42 1 0 -3.527651 2.296566 2.297602 43 1 0 3.086167 -1.357597 3.203583 44 1 0 -2.668033 4.520428 -1.120072 45 1 0 5.101827 -0.905799 2.294937 46 1 0 3.106845 -0.138723 -1.433665 47 1 0 7.236261 -0.206910 1.309267 48 1 0 5.262441 0.563405 -2.439315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615398 4.273547 6.297133 0.000000 5 N 5.081764 3.629484 6.201835 2.933217 0.000000 6 N 2.562413 5.334424 8.720327 3.128544 4.804540 7 N 5.937190 4.752368 6.550036 2.773704 1.351343 8 N 7.162652 4.994533 6.399295 4.786185 2.189932 9 N 9.353060 12.853056 15.797773 9.552658 11.083554 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138895 2.419934 2.919054 14 C 3.914322 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024674 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258189 9.978304 4.400787 5.655307 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965113 3.836209 6.109230 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143079 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637320 11.138140 5.197245 6.608151 25 C 7.079315 5.390450 6.623937 4.017909 2.090041 26 C 4.703976 8.722159 12.439992 6.560448 7.724625 27 C 4.975927 8.071063 11.084328 4.923601 6.700775 28 C 6.078851 9.998655 13.545579 7.484095 8.744325 29 C 6.293704 9.434054 12.306361 6.093274 7.850821 30 C 6.767361 10.324085 13.490234 7.287881 8.805464 31 C 8.192129 11.714631 14.750395 8.513101 10.042334 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595742 2.072996 34 H 3.419290 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949541 6.938151 2.533827 5.195793 36 H 4.783438 3.898557 5.446902 3.106343 5.176051 37 H 3.817937 4.593896 7.066405 3.849430 5.940391 38 H 5.212327 4.606791 6.392898 0.977305 2.437525 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872047 3.465961 6.136058 4.881241 2.131900 43 H 2.446990 6.818261 11.112131 6.188155 6.699276 44 H 8.012782 6.391739 7.120601 4.611688 3.131301 45 H 4.435238 8.691427 12.674397 7.053088 7.960781 46 H 4.906617 7.457492 10.165175 4.003579 6.059384 47 H 6.777928 10.852823 14.536721 8.520225 9.643225 48 H 7.117244 9.915350 12.429111 6.252250 8.165064 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687238 12.670894 0.000000 10 C 3.232173 2.974924 4.500668 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431973 1.547241 13 C 4.673631 3.425574 4.414787 11.831379 1.535104 14 C 3.026743 5.382884 7.028793 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697884 12.930307 2.577881 17 C 5.502529 3.707319 4.733082 12.227383 2.548493 18 C 1.377410 5.985782 7.750069 6.865668 4.442678 19 C 6.853701 5.239609 5.250771 14.227877 3.868017 20 C 6.837829 4.736624 5.279762 13.581417 3.844575 21 C 6.050865 2.198907 1.324127 12.266734 3.605852 22 C 2.315013 6.473065 7.942380 7.775022 4.817370 23 C 7.398136 5.389907 5.500538 14.501211 4.333159 24 C 2.454107 6.699945 8.594400 5.395640 5.552545 25 C 6.391865 1.323749 1.353444 11.718768 4.127126 26 C 3.744475 7.867207 9.648174 4.833093 6.837155 27 C 2.830260 6.520041 8.595261 4.834194 5.618928 28 C 4.879041 8.727434 10.574303 3.510996 7.937355 29 C 4.215601 7.530096 9.619240 3.511841 6.911027 30 C 5.072751 8.581209 10.565708 2.592061 7.974753 31 C 6.467488 9.713004 11.701949 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959003 2.733402 4.160835 9.456410 2.160460 34 H 4.064226 3.303346 3.920077 11.116374 2.194224 35 H 2.798590 5.290656 7.175678 9.320284 2.832340 36 H 4.064584 5.509797 6.985934 11.067863 2.767949 37 H 3.259606 6.386872 7.987787 10.143519 3.502252 38 H 3.787306 1.919166 4.053385 9.723029 1.934201 39 H 5.276738 3.551236 4.963416 11.527751 2.709451 40 H 7.584708 6.076563 5.807845 15.066014 4.730802 41 H 7.580109 5.311260 5.864850 13.992363 4.714054 42 H 6.404369 3.228132 2.152663 12.874618 4.015818 43 H 3.358992 7.333575 8.684879 7.746748 5.836995 44 H 7.093867 2.103204 2.150176 11.876360 4.960919 45 H 4.108619 8.268844 9.891055 5.633875 7.126024 46 H 2.449194 5.792198 7.950432 5.653489 4.842539 47 H 5.845617 9.669614 11.438282 3.493412 8.914259 48 H 4.844462 7.677850 9.828099 3.495099 7.240508 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439256 4.407497 2.451855 4.839291 5.828563 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632315 6.128108 5.437430 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573362 7.050612 5.333496 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703767 8.343260 6.612489 4.731477 27 C 5.222218 5.834069 7.068995 5.375096 4.122396 28 C 7.364122 7.833513 9.448035 7.687373 5.979006 29 C 6.584769 7.100665 8.339050 6.647886 5.508025 30 C 7.546805 8.012319 9.451810 7.707999 6.309100 31 C 8.921244 9.334591 10.751231 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712856 3.427753 5.394952 7.032609 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359827 6.873501 8.608864 6.922729 4.862774 46 H 4.569120 5.243259 6.226864 4.610518 3.714436 47 H 8.303689 8.731655 10.430332 8.664109 6.875784 48 H 7.047565 7.537492 8.590397 6.974384 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309821 6.823137 4.539403 4.998122 22 C 6.662064 7.301168 1.373723 8.014509 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806376 1.470258 9.272541 9.174833 25 C 4.909013 4.344960 7.247168 5.582476 5.079244 26 C 9.131673 9.162794 2.511226 10.497564 10.528366 27 C 8.125584 7.591361 2.482171 9.426578 8.962056 28 C 10.328409 10.158289 3.780536 11.686690 11.536698 29 C 9.446782 8.760191 3.762194 10.730763 10.120539 30 C 10.475698 9.983814 4.273635 11.798670 11.357601 31 C 11.821387 11.201803 5.702373 13.129903 12.565844 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749542 34 H 2.893114 4.123378 4.791471 4.169900 5.118117 35 H 4.555168 3.846197 4.095798 5.573916 4.995641 36 H 3.354999 3.006758 5.346973 4.136715 3.847507 37 H 4.532973 4.634491 4.297238 5.494608 5.578277 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802748 7.097819 4.399690 5.370539 43 H 7.580683 8.340836 2.220200 8.922207 9.592992 44 H 5.795696 4.895660 7.950365 6.365758 5.536674 45 H 9.252846 9.552681 2.745432 10.621689 10.892856 46 H 7.366180 6.634789 2.669534 8.621640 7.993185 47 H 11.257984 11.186916 4.656071 12.625301 12.564310 48 H 9.788227 8.844369 4.629661 11.017207 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076292 8.854080 0.000000 24 C 7.812902 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632907 7.936442 0.000000 26 C 8.854112 3.027680 11.109455 1.403571 9.051337 27 C 7.977926 3.776791 9.771474 1.403093 7.746598 28 C 9.890365 4.411200 12.214855 2.425722 9.873864 29 C 9.111329 4.959019 11.006282 2.426447 8.688033 30 C 10.011953 5.219549 12.173843 2.803580 9.712899 31 C 11.236825 6.624658 13.444649 4.232337 10.787668 32 H 4.950063 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826413 6.132546 4.651836 3.870960 34 H 2.647395 4.612493 5.109529 6.054389 4.137541 35 H 6.407854 4.868182 5.731301 4.899209 6.525042 36 H 6.153341 5.780613 4.319321 6.397740 6.581118 37 H 7.009287 4.632295 5.934586 5.357813 7.592441 38 H 3.677856 5.671850 5.127317 5.626449 3.140401 39 H 4.690075 7.285652 3.373301 7.430874 4.281885 40 H 5.052407 8.513981 2.162603 9.986605 6.332230 41 H 5.781124 9.439606 2.145291 9.847985 5.544021 42 H 1.081150 6.945817 5.172675 8.202890 3.150063 43 H 7.615149 1.080629 9.825361 2.948840 8.472394 44 H 3.136140 8.483319 6.223775 8.498371 1.081456 45 H 9.005923 2.731111 11.351983 2.165336 9.430400 46 H 7.377200 4.041458 8.868302 2.147003 7.039551 47 H 10.741262 5.070965 13.204114 3.408790 10.785245 48 H 9.438729 5.900826 11.160657 3.409767 8.789056 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520987 8.393963 33 H 5.726894 4.968790 6.830277 6.206210 7.042094 34 H 7.077989 6.518613 8.298419 7.825379 8.634199 35 H 6.239161 4.685536 7.179513 5.872960 7.027565 36 H 7.693929 6.363901 8.753242 7.604923 8.719587 37 H 6.520985 5.546236 7.618174 6.798591 7.744313 38 H 6.947230 5.287119 7.803131 6.362843 7.553248 39 H 8.816958 7.036623 9.704622 8.113037 9.396322 40 H 11.152710 10.249109 12.390742 11.580721 12.592616 41 H 11.227070 9.504572 12.162627 10.585353 11.875642 42 H 9.175466 8.528847 10.292008 9.718089 10.544338 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611893 8.158373 10.322162 8.977898 10.035292 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359724 3.254421 0.000000 34 H 9.995492 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260704 4.746758 0.000000 36 H 9.998981 2.497796 4.715414 4.528804 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460425 3.488484 39 H 10.545589 4.314896 4.529922 4.582020 3.542638 40 H 13.950590 4.493969 6.149611 4.651045 6.443969 41 H 13.021039 5.801972 6.602776 6.117935 5.556877 42 H 11.815335 4.914417 3.582832 2.547754 6.843739 43 H 6.635428 5.144818 4.667958 5.394806 5.924298 44 H 11.012744 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841916 5.913962 7.086170 6.709243 46 H 4.597525 5.574530 4.499339 6.023926 3.819625 47 H 2.675550 8.954861 7.709751 9.131216 8.201756 48 H 2.676029 8.049923 6.707789 8.356767 6.084881 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358828 4.694182 43 H 6.815408 5.592007 6.667455 8.346794 9.353486 44 H 7.264907 8.338174 3.664634 4.667073 7.150659 45 H 8.008668 6.741349 7.463996 9.318901 11.187807 46 H 5.527940 4.924915 4.392473 6.023768 9.496652 47 H 9.741295 8.536250 8.827622 10.760003 13.291285 48 H 7.847328 7.205647 6.459319 8.091258 11.925088 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812578 4.167134 9.292792 0.000000 45 H 11.663406 9.204512 2.256689 10.073577 0.000000 46 H 8.488645 7.991841 4.794804 7.426658 4.297770 47 H 13.212221 11.095315 4.704870 11.240306 2.452713 48 H 10.531472 10.134494 6.345763 8.960517 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796345693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2533 2098. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 1 cycles NFock= 1 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000003114 -0.000002064 2 9 0.000000334 -0.000002169 -0.000000681 3 9 -0.000000495 0.000001455 0.000000204 4 8 -0.000000267 0.000001478 0.000000640 5 7 -0.000000230 -0.000000976 0.000003452 6 7 0.000000118 -0.000000213 -0.000001429 7 7 0.000000006 0.000000055 0.000003799 8 7 0.000000173 -0.000001193 0.000005439 9 7 -0.000000436 0.000002222 -0.000000536 10 6 -0.000000251 0.000000051 0.000000180 11 6 0.000000006 -0.000000346 -0.000001601 12 6 0.000000168 -0.000001186 0.000001314 13 6 -0.000000381 0.000000369 0.000000156 14 6 -0.000000139 0.000001058 -0.000002753 15 6 0.000000309 -0.000001062 -0.000001665 16 6 0.000000451 -0.000000605 -0.000000251 17 6 -0.000000060 0.000001952 0.000000934 18 6 0.000000132 -0.000001221 -0.000001670 19 6 0.000000245 -0.000000399 0.000000114 20 6 -0.000000328 0.000002421 0.000000378 21 6 0.000000519 -0.000001783 0.000003649 22 6 0.000000559 -0.000002806 -0.000001947 23 6 -0.000000257 0.000001123 0.000000298 24 6 0.000000121 -0.000000513 -0.000001378 25 6 -0.000000544 0.000000787 0.000005159 26 6 0.000000325 -0.000001350 -0.000001631 27 6 -0.000000169 0.000001068 -0.000000986 28 6 0.000000153 -0.000000643 -0.000001461 29 6 -0.000000262 0.000001776 -0.000000710 30 6 -0.000000192 0.000000898 -0.000000954 31 6 -0.000000171 0.000001645 -0.000000803 32 1 0.000000320 -0.000001292 -0.000001987 33 1 0.000000240 -0.000001431 0.000001419 34 1 0.000000445 -0.000002362 0.000000921 35 1 -0.000000297 0.000001991 -0.000002378 36 1 -0.000000167 0.000001555 -0.000002709 37 1 -0.000000020 0.000000678 -0.000003975 38 1 -0.000000287 0.000001506 0.000001760 39 1 -0.000000580 0.000002896 0.000000765 40 1 0.000000195 -0.000001334 -0.000000380 41 1 -0.000000699 0.000003552 0.000000779 42 1 0.000000490 -0.000002813 0.000003462 43 1 0.000000719 -0.000003771 -0.000002159 44 1 -0.000000338 0.000001234 0.000006031 45 1 0.000000501 -0.000002602 -0.000002041 46 1 -0.000000301 0.000001750 -0.000000717 47 1 0.000000278 -0.000001357 -0.000001657 48 1 -0.000000529 0.000003021 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006031 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 0.000000423 RMS 0.000000083 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= 5.87D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-8.89437039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22486 0.77514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 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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 0.000010 0.000004 NO Predicted change in Energy=-3.978520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716901 2.570068 2 9 0 -3.569139 -1.124050 1.740373 3 9 0 -7.011481 -1.113593 -1.428635 4 8 0 -0.871653 0.275438 -1.264323 5 7 0 -2.122059 2.042584 0.714930 6 7 0 1.547885 -1.021103 0.236547 7 7 0 -1.813696 2.737683 -0.402155 8 7 0 -3.474231 3.765181 0.724610 9 7 0 8.648128 0.957611 -1.666370 10 6 0 -1.559276 -0.214789 -0.140723 11 6 0 -0.888226 -1.566563 0.262671 12 6 0 -1.431723 0.804088 1.016677 13 6 0 -3.037260 -0.461099 -0.474549 14 6 0 -0.806525 -2.523762 -0.929629 15 6 0 0.476513 -1.386726 0.873041 16 6 0 -3.968856 -0.899539 0.467973 17 6 0 -3.518359 -0.256797 -1.770155 18 6 0 2.650204 -0.972072 1.061015 19 6 0 -5.304777 -1.125908 0.179658 20 6 0 -4.850684 -0.470450 -2.111010 21 6 0 -3.113214 2.666946 1.370256 22 6 0 2.403004 -1.318256 2.367217 23 6 0 -5.723127 -0.901909 -1.123820 24 6 0 3.945437 -0.566072 0.496040 25 6 0 -2.654850 3.758622 -0.352601 26 6 0 5.122834 -0.581185 1.259924 27 6 0 4.015317 -0.150177 -0.842174 28 6 0 6.332335 -0.190389 0.709823 29 6 0 5.219931 0.242351 -1.403897 30 6 0 6.388325 0.225276 -0.629183 31 6 0 7.633873 0.628840 -1.201105 32 1 0 -1.530543 -2.010863 1.029085 33 1 0 -0.372750 1.027404 1.169505 34 1 0 -1.852043 0.410570 1.942023 35 1 0 -0.151251 -2.114460 -1.699849 36 1 0 -1.797565 -2.688144 -1.360262 37 1 0 -0.407135 -3.488995 -0.607535 38 1 0 -1.065084 1.231407 -1.326228 39 1 0 -2.813448 0.072272 -2.525210 40 1 0 -5.990429 -1.464572 0.947124 41 1 0 -5.210745 -0.308463 -3.120708 42 1 0 -3.527632 2.296575 2.297602 43 1 0 3.086165 -1.357615 3.203579 44 1 0 -2.668024 4.520424 -1.120084 45 1 0 5.101824 -0.905806 2.294937 46 1 0 3.106842 -0.138715 -1.433661 47 1 0 7.236257 -0.206907 1.309272 48 1 0 5.262437 0.563424 -2.439307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437954 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081770 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334419 8.720328 3.128545 4.804531 7 N 5.937198 4.752366 6.550034 2.773704 1.351343 8 N 7.162658 4.994534 6.399299 4.786186 2.189932 9 N 9.353060 12.853047 15.797776 9.552656 11.083532 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678128 2.968164 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089027 6.382715 2.819890 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305548 16 C 5.230215 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258183 9.978303 4.400790 5.655300 19 C 6.536398 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965118 3.836209 6.109234 4.205344 1.342262 22 C 1.712383 6.008089 10.152975 5.143085 5.873797 23 C 7.497420 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637313 11.138141 5.197246 6.608139 25 C 7.079324 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722152 12.439992 6.560450 7.724614 27 C 4.975927 8.071056 11.084330 4.923600 6.700758 28 C 6.078851 9.998647 13.545580 7.484096 8.744311 29 C 6.293704 9.434046 12.306365 6.093272 7.850801 30 C 6.767361 10.324077 13.490236 7.287880 8.805446 31 C 8.192129 11.714623 14.750397 8.513099 10.042314 32 H 2.768075 2.334147 6.073398 3.304698 4.108408 33 H 3.279255 3.895067 7.443584 2.595742 2.072996 34 H 3.419293 2.311739 6.348559 3.355605 2.059644 35 H 4.382079 4.949545 6.938158 2.533826 5.195792 36 H 4.783435 3.898564 5.446908 3.106338 5.176052 37 H 3.817931 4.593899 7.066408 3.849429 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854692 40 H 6.937719 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872050 3.465964 6.136064 4.881243 2.131899 43 H 2.446990 6.818254 11.112128 6.188161 6.699278 44 H 8.012791 6.391738 7.120601 4.611688 3.131301 45 H 4.435238 8.691419 12.674396 7.053092 7.960774 46 H 4.906617 7.457486 10.165179 4.003576 6.059366 47 H 6.777928 10.852815 14.536721 8.520227 9.643212 48 H 7.117244 9.915343 12.429115 6.252247 8.165042 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687219 12.670865 0.000000 10 C 3.232170 2.974923 4.500669 10.387166 0.000000 11 C 2.496567 4.452530 5.943762 10.051601 1.562155 12 C 3.580222 2.428534 3.609047 10.431955 1.547241 13 C 4.673630 3.425573 4.414790 11.831376 1.535104 14 C 3.026747 5.382882 7.028795 10.102139 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522931 4.316389 4.697885 12.930302 2.577881 17 C 5.502530 3.707318 4.733086 12.227385 2.548493 18 C 1.377410 5.985779 7.750061 6.865668 4.442677 19 C 6.853699 5.239607 5.250773 14.227874 3.868017 20 C 6.837831 4.736624 5.279767 13.581421 3.844575 21 C 6.050855 2.198907 1.324127 12.266707 3.605854 22 C 2.315013 6.473069 7.942379 7.775022 4.817372 23 C 7.398137 5.389906 5.500542 14.501212 4.333159 24 C 2.454108 6.699937 8.594386 5.395640 5.552543 25 C 6.391858 1.323749 1.353444 11.718744 4.127126 26 C 3.744475 7.867201 9.648160 4.833093 6.837153 27 C 2.830260 6.520027 8.595241 4.834193 5.618923 28 C 4.879041 8.727424 10.574284 3.510996 7.937352 29 C 4.215601 7.530078 9.619216 3.511841 6.911022 30 C 5.072751 8.581194 10.565685 2.592061 7.974748 31 C 6.467488 9.712986 11.701922 1.163303 9.292476 32 H 3.329333 4.967626 6.101911 10.939956 2.143632 33 H 2.958992 2.733403 4.160834 9.456389 2.160460 34 H 4.064216 3.303346 3.920077 11.116355 2.194224 35 H 2.798593 5.290655 7.175679 9.320290 2.832341 36 H 4.064586 5.509794 6.985937 11.067869 2.767949 37 H 3.259612 6.386871 7.987789 10.143531 3.502252 38 H 3.787305 1.919166 4.053386 9.723022 1.934201 39 H 5.276741 3.551237 4.963420 11.527755 2.709451 40 H 7.584706 6.076561 5.807847 15.066010 4.730802 41 H 7.580112 5.311259 5.864855 13.992369 4.714054 42 H 6.404359 3.228132 2.152663 12.874588 4.015820 43 H 3.358992 7.333582 8.684879 7.746748 5.836997 44 H 7.093861 2.103204 2.150176 11.876336 4.960919 45 H 4.108619 8.268842 9.891045 5.633875 7.126023 46 H 2.449194 5.792181 7.950412 5.653489 4.842534 47 H 5.845617 9.669605 11.438264 3.493412 8.914256 48 H 4.844462 7.677829 9.828071 3.495099 7.240502 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490294 17 C 3.572879 3.639500 1.397064 3.633133 4.921608 18 C 3.675766 4.451835 5.913231 4.280115 2.220857 19 C 4.439256 4.407497 2.451854 4.839295 5.828561 20 C 4.747305 4.805848 2.442662 4.686894 6.174395 21 C 4.909166 2.534299 3.632318 6.128110 5.437428 22 C 3.914456 4.586222 6.197324 4.756419 2.438978 23 C 5.073499 5.090020 2.798169 5.180839 6.531313 24 C 4.941633 5.573351 7.050611 5.333500 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703758 8.343258 6.612492 4.731477 27 C 5.222218 5.834054 7.068993 5.375102 4.122396 28 C 7.364123 7.833501 9.448033 7.687377 5.979006 29 C 6.584770 7.100649 8.339048 6.647893 5.508026 30 C 7.546806 8.012304 9.451808 7.708005 6.309100 31 C 8.921244 9.334575 10.751229 9.014040 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129723 35 H 2.166750 4.187725 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648699 4.949811 40 H 5.148918 5.092490 3.427728 5.613995 6.467835 41 H 5.631540 5.712857 3.427753 5.394954 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623989 43 H 4.948574 5.465053 7.199216 5.796235 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359827 6.873494 8.608862 6.922731 4.862774 46 H 4.569120 5.243243 6.226862 4.610525 3.714436 47 H 8.303690 8.731644 10.430330 8.664112 6.875784 48 H 7.047566 7.537474 8.590395 6.974392 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777042 4.309825 6.823128 4.539406 4.998127 22 C 6.662061 7.301170 1.373723 8.014505 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806378 1.470258 9.272538 9.174835 25 C 4.909013 4.344962 7.247163 5.582476 5.079246 26 C 9.131669 9.162796 2.511226 10.497560 10.528368 27 C 8.125580 7.591363 2.482171 9.426576 8.962059 28 C 10.328404 10.158291 3.780536 11.686687 11.536701 29 C 9.446778 8.760194 3.762194 10.730761 10.120542 30 C 10.475694 9.983817 4.273635 11.798667 11.357604 31 C 11.821383 11.201805 5.702373 13.129901 12.565848 32 H 2.737748 3.855373 4.307987 3.968566 4.822490 33 H 4.139714 4.492841 3.626007 5.471877 5.749543 34 H 2.893114 4.123379 4.791462 4.169900 5.118117 35 H 4.555173 3.846202 4.095799 5.573922 4.995647 36 H 3.355005 3.006758 5.346975 4.136722 3.847509 37 H 4.532975 4.634491 4.297241 5.494611 5.578278 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709092 4.802753 7.097807 4.399695 5.370545 43 H 7.580679 8.340837 2.220200 8.922202 9.592992 44 H 5.795696 4.895662 7.950363 6.365757 5.536675 45 H 9.252842 9.552682 2.745432 10.621685 10.892857 46 H 7.366178 6.634791 2.669534 8.621640 7.993189 47 H 11.257979 11.186918 4.656071 12.625297 12.564312 48 H 9.788223 8.844371 4.629661 11.017206 10.171131 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076296 8.854078 0.000000 24 C 7.812887 2.538933 9.809070 0.000000 25 C 2.090476 7.665115 5.632908 7.936432 0.000000 26 C 8.854097 3.027680 11.109455 1.403571 9.051328 27 C 7.977906 3.776792 9.771475 1.403093 7.746581 28 C 9.890346 4.411200 12.214855 2.425722 9.873851 29 C 9.111306 4.959019 11.006284 2.426447 8.688012 30 C 10.011931 5.219549 12.173844 2.803580 9.712880 31 C 11.236799 6.624658 13.444650 4.232337 10.787646 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826414 6.132546 4.651823 3.870960 34 H 2.647395 4.612489 5.109529 6.054376 4.137541 35 H 6.407855 4.868181 5.731308 4.899213 6.525042 36 H 6.153345 5.780612 4.319326 6.397743 6.581118 37 H 7.009289 4.632293 5.934588 5.357820 7.592442 38 H 3.677857 5.671857 5.127316 5.626448 3.140401 39 H 4.690079 7.285656 3.373301 7.430878 4.281887 40 H 5.052410 8.513976 2.162603 9.986601 6.332229 41 H 5.781128 9.439607 2.145292 9.847989 5.544023 42 H 1.081150 6.945811 5.172681 8.202873 3.150063 43 H 7.615147 1.080629 9.825359 2.948840 8.472399 44 H 3.136140 8.483324 6.223775 8.498363 1.081456 45 H 9.005912 2.731111 11.351982 2.165336 9.430395 46 H 7.377180 4.041458 8.868304 2.147003 7.039532 47 H 10.741244 5.070965 13.204114 3.408790 10.785233 48 H 9.438703 5.900826 11.160660 3.409767 8.789031 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520988 8.393964 33 H 5.726882 4.968771 6.830263 6.206189 7.042075 34 H 7.077977 6.518597 8.298404 7.825362 8.634182 35 H 6.239164 4.685542 7.179517 5.872967 7.027570 36 H 7.693932 6.363906 8.753246 7.604930 8.719592 37 H 6.520991 5.546246 7.618182 6.798603 7.744324 38 H 6.947231 5.287113 7.803129 6.362836 7.553243 39 H 8.816962 7.036627 9.704626 8.113041 9.396326 40 H 11.152705 10.249106 12.390737 11.580719 12.592612 41 H 11.227074 9.504578 12.162632 10.585359 11.875647 42 H 9.175448 8.528826 10.291986 9.718065 10.544314 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611885 8.158358 10.322150 8.977878 10.035275 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359704 3.254423 0.000000 34 H 9.995474 2.607711 1.779207 0.000000 35 H 8.269377 3.059453 4.260700 4.746757 0.000000 36 H 9.998987 2.497797 4.715413 4.528806 1.776171 37 H 9.053546 2.474963 4.853547 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460426 3.488483 39 H 10.545593 4.314893 4.529922 4.582021 3.542642 40 H 13.950586 4.493967 6.149611 4.651045 6.443975 41 H 13.021045 5.801968 6.602777 6.117936 5.556883 42 H 11.815307 4.914420 3.582831 2.547754 6.843741 43 H 6.635427 5.144817 4.667962 5.394803 5.924296 44 H 11.012723 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841916 5.913955 7.086160 6.709244 46 H 4.597525 5.574531 4.499318 6.023911 3.819633 47 H 2.675549 8.954861 7.709738 9.131202 8.201759 48 H 2.676028 8.049923 6.707766 8.356748 6.084890 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163704 4.706426 2.416180 0.000000 40 H 4.939764 6.139090 6.057677 4.950980 0.000000 41 H 4.517948 6.285420 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358833 4.694187 43 H 6.815407 5.592004 6.667463 8.346798 9.353480 44 H 7.264905 8.338173 3.664634 4.667075 7.150658 45 H 8.008669 6.741353 7.463999 9.318905 11.187801 46 H 5.527946 4.924926 4.392464 6.023771 9.496651 47 H 9.741299 8.536258 8.827621 10.760008 13.291279 48 H 7.847335 7.205660 6.459309 8.091263 11.925086 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610270 0.000000 44 H 5.812579 4.167134 9.292799 0.000000 45 H 11.663409 9.204497 2.256689 10.073574 0.000000 46 H 8.488651 7.991821 4.794804 7.426640 4.297771 47 H 13.212226 11.095293 4.704869 11.240295 2.452713 48 H 10.531479 10.134467 6.345763 8.960492 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798552391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2300 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2545 2089. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003077 -0.000002074 2 9 0.000000391 -0.000002213 -0.000000484 3 9 -0.000000279 0.000001475 0.000000243 4 8 -0.000000255 0.000001458 0.000000618 5 7 0.000000049 -0.000000917 0.000002994 6 7 0.000000055 -0.000000292 -0.000001426 7 7 -0.000000114 0.000000398 0.000003784 8 7 0.000000038 -0.000001020 0.000005349 9 7 -0.000000393 0.000002203 -0.000000569 10 6 -0.000000041 0.000000119 0.000000178 11 6 0.000000119 -0.000000394 -0.000001575 12 6 0.000000195 -0.000001279 0.000001357 13 6 -0.000000101 0.000000441 0.000000213 14 6 -0.000000128 0.000001073 -0.000002738 15 6 0.000000238 -0.000001014 -0.000001695 16 6 0.000000171 -0.000000682 -0.000000146 17 6 -0.000000358 0.000001989 0.000000550 18 6 0.000000282 -0.000001215 -0.000001610 19 6 0.000000048 -0.000000401 -0.000000132 20 6 -0.000000412 0.000002364 0.000000551 21 6 0.000000233 -0.000001756 0.000003926 22 6 0.000000526 -0.000002769 -0.000001978 23 6 -0.000000200 0.000001144 0.000000269 24 6 0.000000109 -0.000000506 -0.000001399 25 6 -0.000000197 0.000000329 0.000005151 26 6 0.000000286 -0.000001387 -0.000001659 27 6 -0.000000186 0.000001100 -0.000000917 28 6 0.000000144 -0.000000699 -0.000001450 29 6 -0.000000315 0.000001804 -0.000000703 30 6 -0.000000136 0.000000908 -0.000000970 31 6 -0.000000211 0.000001654 -0.000000779 32 1 0.000000280 -0.000001305 -0.000001968 33 1 0.000000221 -0.000001441 0.000001412 34 1 0.000000399 -0.000002395 0.000000989 35 1 -0.000000297 0.000001998 -0.000002387 36 1 -0.000000207 0.000001546 -0.000002725 37 1 -0.000000024 0.000000686 -0.000003977 38 1 -0.000000321 0.000001522 0.000001801 39 1 -0.000000537 0.000002915 0.000000784 40 1 0.000000250 -0.000001332 -0.000000376 41 1 -0.000000651 0.000003551 0.000000838 42 1 0.000000414 -0.000002869 0.000003593 43 1 0.000000719 -0.000003763 -0.000002168 44 1 -0.000000364 0.000001236 0.000006071 45 1 0.000000509 -0.000002619 -0.000002052 46 1 -0.000000299 0.000001775 -0.000000715 47 1 0.000000288 -0.000001384 -0.000001660 48 1 -0.000000532 0.000003038 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 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 0.000000050 RMS 0.000000012 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= 6.37D-12 DEPred=-3.98D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.53018609D-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: 0.94533 0.05467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 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D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 -0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06631 0.00000 0.00000 -0.00000 -0.00000 -3.06631 D90 0.07583 0.00000 0.00000 -0.00000 -0.00000 0.07583 D91 0.07832 0.00000 0.00000 -0.00000 -0.00000 0.07832 D92 -3.06272 -0.00000 0.00000 -0.00000 -0.00000 -3.06273 D93 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 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-3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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 0.000015 0.000004 NO Predicted change in Energy=-1.634572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716877 2.570074 2 9 0 -3.569144 -1.124059 1.740368 3 9 0 -7.011473 -1.113603 -1.428654 4 8 0 -0.871651 0.275451 -1.264312 5 7 0 -2.122073 2.042585 0.714942 6 7 0 1.547888 -1.021099 0.236548 7 7 0 -1.813705 2.737691 -0.402138 8 7 0 -3.474255 3.765174 0.724619 9 7 0 8.648137 0.957576 -1.666386 10 6 0 -1.559277 -0.214783 -0.140717 11 6 0 -0.888223 -1.566556 0.262675 12 6 0 -1.431732 0.804090 1.016687 13 6 0 -3.037259 -0.461096 -0.474550 14 6 0 -0.806520 -2.523752 -0.929627 15 6 0 0.476516 -1.386715 0.873045 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518353 -0.256791 -1.770156 18 6 0 2.650207 -0.972063 1.061016 19 6 0 -5.304775 -1.125918 0.179645 20 6 0 -4.850676 -0.470448 -2.111018 21 6 0 -3.113236 2.666938 1.370263 22 6 0 2.403006 -1.318235 2.367221 23 6 0 -5.723121 -0.901915 -1.123833 24 6 0 3.945441 -0.566071 0.496038 25 6 0 -2.654866 3.758624 -0.352585 26 6 0 5.122838 -0.581178 1.259923 27 6 0 4.015323 -0.150191 -0.842181 28 6 0 6.332340 -0.190390 0.709818 29 6 0 5.219938 0.242327 -1.403908 30 6 0 6.388332 0.225259 -0.629193 31 6 0 7.633881 0.628813 -1.201118 32 1 0 -1.530538 -2.010859 1.029088 33 1 0 -0.372761 1.027411 1.169520 34 1 0 -1.852055 0.410568 1.942030 35 1 0 -0.151248 -2.114447 -1.699847 36 1 0 -1.797560 -2.688138 -1.360259 37 1 0 -0.407126 -3.488985 -0.607534 38 1 0 -1.065085 1.231420 -1.326215 39 1 0 -2.813440 0.072284 -2.525207 40 1 0 -5.990429 -1.464588 0.947107 41 1 0 -5.210734 -0.308457 -3.120717 42 1 0 -3.527658 2.296561 2.297604 43 1 0 3.086167 -1.357589 3.203583 44 1 0 -2.668039 4.520431 -1.120065 45 1 0 5.101826 -0.905787 2.294940 46 1 0 3.106848 -0.138734 -1.433669 47 1 0 7.236262 -0.206904 1.309268 48 1 0 5.262446 0.563389 -2.439321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615395 4.273546 6.297133 0.000000 5 N 5.081760 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334425 8.720328 3.128545 4.804543 7 N 5.937186 4.752369 6.550037 2.773705 1.351343 8 N 7.162648 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853059 15.797774 9.552660 11.083564 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678119 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089022 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258190 9.978304 4.400787 5.655309 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965109 3.836208 6.109228 4.205342 1.342262 22 C 1.712383 6.008096 10.152978 5.143078 5.873796 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637322 11.138141 5.197246 6.608156 25 C 7.079312 5.390450 6.623937 4.017910 2.090041 26 C 4.703976 8.722161 12.439993 6.560448 7.724627 27 C 4.975928 8.071066 11.084329 4.923605 6.700785 28 C 6.078851 9.998657 13.545579 7.484095 8.744329 29 C 6.293704 9.434057 12.306363 6.093278 7.850832 30 C 6.767361 10.324088 13.490235 7.287883 8.805473 31 C 8.192129 11.714634 14.750395 8.513103 10.042344 32 H 2.768076 2.334147 6.073402 3.304698 4.108407 33 H 3.279241 3.895068 7.443584 2.595742 2.072995 34 H 3.419287 2.311740 6.348559 3.355605 2.059644 35 H 4.382084 4.949540 6.938149 2.533827 5.195793 36 H 4.783439 3.898556 5.446901 3.106344 5.176051 37 H 3.817940 4.593895 7.066405 3.849431 5.940391 38 H 5.212324 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872044 3.465960 6.136056 4.881241 2.131899 43 H 2.446990 6.818262 11.112132 6.188153 6.699274 44 H 8.012778 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691427 12.674397 7.053086 7.960779 46 H 4.906617 7.457496 10.165176 4.003584 6.059397 47 H 6.777928 10.852825 14.536721 8.520225 9.643228 48 H 7.117244 9.915354 12.429112 6.252255 8.165079 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954750 2.254490 0.000000 9 N 7.612480 10.687249 12.670907 0.000000 10 C 3.232174 2.974925 4.500667 10.387175 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580234 2.428534 3.609047 10.431980 1.547241 13 C 4.673632 3.425575 4.414786 11.831381 1.535104 14 C 3.026742 5.382885 7.028793 10.102129 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697882 12.930309 2.577881 17 C 5.502529 3.707320 4.733081 12.227385 2.548493 18 C 1.377410 5.985784 7.750072 6.865668 4.442679 19 C 6.853701 5.239610 5.250770 14.227879 3.868017 20 C 6.837829 4.736625 5.279761 13.581418 3.844575 21 C 6.050868 2.198907 1.324127 12.266746 3.605852 22 C 2.315013 6.473063 7.942379 7.775022 4.817369 23 C 7.398137 5.389908 5.500537 14.501212 4.333159 24 C 2.454108 6.699950 8.594406 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718781 4.127126 26 C 3.744475 7.867208 9.648177 4.833093 6.837156 27 C 2.830260 6.520052 8.595273 4.834193 5.618932 28 C 4.879041 8.727437 10.574309 3.510996 7.937356 29 C 4.215601 7.530107 9.619254 3.511841 6.911031 30 C 5.072751 8.581217 10.565719 2.592061 7.974756 31 C 6.467488 9.713013 11.701961 1.163303 9.292484 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959007 2.733402 4.160835 9.456418 2.160460 34 H 4.064229 3.303346 3.920077 11.116380 2.194224 35 H 2.798589 5.290657 7.175678 9.320281 2.832340 36 H 4.064583 5.509798 6.985933 11.067860 2.767950 37 H 3.259603 6.386873 7.987787 10.143513 3.502252 38 H 3.787308 1.919168 4.053385 9.723034 1.934201 39 H 5.276738 3.551237 4.963414 11.527752 2.709451 40 H 7.584708 6.076564 5.807844 15.066016 4.730801 41 H 7.580109 5.311261 5.864848 13.992363 4.714054 42 H 6.404373 3.228132 2.152663 12.874630 4.015817 43 H 3.358992 7.333573 8.684877 7.746749 5.836994 44 H 7.093870 2.103204 2.150176 11.876373 4.960920 45 H 4.108619 8.268841 9.891054 5.633875 7.126023 46 H 2.449194 5.792212 7.950448 5.653489 4.842544 47 H 5.845617 9.669615 11.438286 3.493412 8.914259 48 H 4.844462 7.677866 9.828117 3.495099 7.240513 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451844 5.913232 4.280112 2.220857 19 C 4.439255 4.407497 2.451854 4.839290 5.828563 20 C 4.747305 4.805847 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632314 6.128107 5.437430 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941633 5.573366 7.050613 5.333495 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703769 8.343260 6.612489 4.731477 27 C 5.222218 5.834077 7.068997 5.375092 4.122396 28 C 7.364122 7.833516 9.448036 7.687372 5.979006 29 C 6.584769 7.100674 8.339053 6.647882 5.508025 30 C 7.546805 8.012326 9.451812 7.707997 6.309100 31 C 8.921244 9.334598 10.751234 9.014031 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544570 1.090940 2.746535 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148918 5.092491 3.427728 5.613989 6.467838 41 H 5.631540 5.712856 3.427753 5.394952 7.032608 42 H 5.102080 2.874217 3.940813 6.407420 5.623993 43 H 4.948574 5.465051 7.199215 5.796238 3.498933 44 H 6.490848 4.461541 5.036728 7.288486 6.982484 45 H 6.359827 6.873499 8.608863 6.922730 4.862774 46 H 4.569119 5.243270 6.226867 4.610512 3.714436 47 H 8.303689 8.731657 10.430333 8.664108 6.875784 48 H 7.047565 7.537503 8.590401 6.974379 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777038 4.309819 6.823140 4.539401 4.998120 22 C 6.662065 7.301168 1.373723 8.014510 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921370 7.806376 1.470258 9.272542 9.174833 25 C 4.909013 4.344960 7.247170 5.582476 5.079244 26 C 9.131674 9.162794 2.511226 10.497564 10.528366 27 C 8.125586 7.591362 2.482171 9.426580 8.962057 28 C 10.328410 10.158289 3.780536 11.686691 11.536698 29 C 9.446784 8.760193 3.762194 10.730765 10.120540 30 C 10.475700 9.983815 4.273635 11.798671 11.357602 31 C 11.821389 11.201804 5.702373 13.129905 12.565845 32 H 2.737750 3.855377 4.307987 3.968569 4.822494 33 H 4.139715 4.492841 3.626018 5.471877 5.749542 34 H 2.893114 4.123378 4.791473 4.169900 5.118117 35 H 4.555166 3.846196 4.095797 5.573914 4.995640 36 H 3.354998 3.006758 5.346973 4.136713 3.847507 37 H 4.532972 4.634491 4.297236 5.494607 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709086 4.802746 7.097822 4.399688 5.370537 43 H 7.580683 8.340835 2.220200 8.922207 9.592991 44 H 5.795697 4.895661 7.950367 6.365758 5.536675 45 H 9.252846 9.552680 2.745432 10.621689 10.892855 46 H 7.366183 6.634791 2.669534 8.621643 7.993187 47 H 11.257985 11.186916 4.656070 12.625301 12.564310 48 H 9.788230 8.844371 4.629661 11.017209 10.171128 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076291 8.854080 0.000000 24 C 7.812908 2.538933 9.809071 0.000000 25 C 2.090476 7.665110 5.632907 7.936447 0.000000 26 C 8.854115 3.027680 11.109455 1.403571 9.051339 27 C 7.977937 3.776792 9.771475 1.403093 7.746610 28 C 9.890370 4.411200 12.214856 2.425722 9.873869 29 C 9.111342 4.959019 11.006284 2.426447 8.688047 30 C 10.011963 5.219549 12.173844 2.803580 9.712909 31 C 11.236836 6.624658 13.444650 4.232337 10.787680 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826412 6.132546 4.651841 3.870960 34 H 2.647395 4.612493 5.109529 6.054393 4.137541 35 H 6.407853 4.868183 5.731299 4.899208 6.525043 36 H 6.153340 5.780613 4.319320 6.397739 6.581119 37 H 7.009287 4.632296 5.934586 5.357810 7.592442 38 H 3.677857 5.671849 5.127317 5.626451 3.140401 39 H 4.690074 7.285651 3.373301 7.430874 4.281885 40 H 5.052406 8.513982 2.162603 9.986606 6.332230 41 H 5.781122 9.439605 2.145292 9.847985 5.544021 42 H 1.081150 6.945817 5.172673 8.202897 3.150063 43 H 7.615148 1.080629 9.825362 2.948840 8.472392 44 H 3.136140 8.483318 6.223775 8.498376 1.081456 45 H 9.005922 2.731111 11.351983 2.165336 9.430397 46 H 7.377214 4.041458 8.868304 2.147003 7.039566 47 H 10.741266 5.070965 13.204114 3.408790 10.785248 48 H 9.438745 5.900826 11.160659 3.409767 8.789074 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141686 8.077183 7.520987 8.393963 33 H 5.726896 4.968800 6.830281 6.206220 7.042101 34 H 7.077991 6.518620 8.298422 7.825387 8.634205 35 H 6.239161 4.685532 7.179512 5.872956 7.027562 36 H 7.693929 6.363897 8.753241 7.604920 8.719585 37 H 6.520984 5.546229 7.618172 6.798584 7.744309 38 H 6.947231 5.287125 7.803132 6.362850 7.553253 39 H 8.816957 7.036625 9.704622 8.113038 9.396323 40 H 11.152711 10.249111 12.390743 11.580723 12.592618 41 H 11.227069 9.504573 12.162627 10.585353 11.875642 42 H 9.175470 8.528858 10.292014 9.718102 10.544349 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611894 8.158385 10.322166 8.977912 10.035303 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359732 3.254420 0.000000 34 H 9.995498 2.607709 1.779207 0.000000 35 H 8.269368 3.059453 4.260705 4.746758 0.000000 36 H 9.998978 2.497796 4.715415 4.528804 1.776171 37 H 9.053529 2.474964 4.853548 4.877972 1.774253 38 H 8.720711 4.034410 2.598004 3.460426 3.488484 39 H 10.545589 4.314897 4.529922 4.582020 3.542637 40 H 13.950592 4.493969 6.149611 4.651046 6.443967 41 H 13.021039 5.801973 6.602776 6.117935 5.556875 42 H 11.815346 4.914416 3.582833 2.547754 6.843738 43 H 6.635428 5.144818 4.667957 5.394806 5.924299 44 H 11.012756 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913961 7.086169 6.709245 46 H 4.597525 5.574529 4.499352 6.023935 3.819619 47 H 2.675550 8.954861 7.709753 9.131219 8.201756 48 H 2.676029 8.049922 6.707802 8.356776 6.084876 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939753 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420313 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592008 6.667453 8.346792 9.353487 44 H 7.264908 8.338174 3.664635 4.667073 7.150659 45 H 8.008669 6.741351 7.463994 9.318899 11.187807 46 H 5.527935 4.924905 4.392482 6.023770 9.496654 47 H 9.741295 8.536249 8.827622 10.760003 13.291286 48 H 7.847323 7.205638 6.459328 8.091261 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610276 0.000000 44 H 5.812578 4.167134 9.292789 0.000000 45 H 11.663406 9.204512 2.256688 10.073574 0.000000 46 H 8.488646 7.991855 4.794804 7.426674 4.297771 47 H 13.212221 11.095320 4.704869 11.240308 2.452713 48 H 10.531472 10.134509 6.345764 8.960536 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795313285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3405 468. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 768. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000607 -0.000003069 -0.000002145 2 9 0.000000437 -0.000002213 -0.000000400 3 9 -0.000000220 0.000001490 0.000000276 4 8 -0.000000289 0.000001457 0.000000598 5 7 0.000000076 -0.000000921 0.000003030 6 7 0.000000111 -0.000000221 -0.000001478 7 7 -0.000000193 0.000000414 0.000003663 8 7 0.000000034 -0.000000999 0.000005407 9 7 -0.000000404 0.000002210 -0.000000562 10 6 -0.000000002 0.000000073 0.000000214 11 6 0.000000078 -0.000000324 -0.000001592 12 6 0.000000197 -0.000001314 0.000001400 13 6 -0.000000033 0.000000475 0.000000172 14 6 -0.000000107 0.000001064 -0.000002737 15 6 0.000000193 -0.000001118 -0.000001587 16 6 0.000000028 -0.000000706 -0.000000202 17 6 -0.000000377 0.000001981 0.000000532 18 6 0.000000250 -0.000001218 -0.000001595 19 6 0.000000066 -0.000000384 -0.000000143 20 6 -0.000000457 0.000002342 0.000000598 21 6 0.000000190 -0.000001754 0.000003992 22 6 0.000000546 -0.000002809 -0.000001966 23 6 -0.000000219 0.000001154 0.000000240 24 6 0.000000147 -0.000000498 -0.000001409 25 6 -0.000000109 0.000000289 0.000005111 26 6 0.000000253 -0.000001398 -0.000001673 27 6 -0.000000195 0.000001087 -0.000000894 28 6 0.000000155 -0.000000730 -0.000001345 29 6 -0.000000402 0.000001810 -0.000000766 30 6 -0.000000190 0.000000904 -0.000000940 31 6 -0.000000098 0.000001684 -0.000000828 32 1 0.000000274 -0.000001293 -0.000001975 33 1 0.000000208 -0.000001427 0.000001407 34 1 0.000000411 -0.000002396 0.000000975 35 1 -0.000000298 0.000001999 -0.000002383 36 1 -0.000000209 0.000001547 -0.000002726 37 1 -0.000000026 0.000000687 -0.000003970 38 1 -0.000000304 0.000001539 0.000001812 39 1 -0.000000528 0.000002898 0.000000779 40 1 0.000000245 -0.000001321 -0.000000389 41 1 -0.000000643 0.000003550 0.000000830 42 1 0.000000436 -0.000002864 0.000003582 43 1 0.000000710 -0.000003764 -0.000002174 44 1 -0.000000370 0.000001241 0.000006054 45 1 0.000000523 -0.000002629 -0.000002066 46 1 -0.000000288 0.000001788 -0.000000710 47 1 0.000000305 -0.000001382 -0.000001674 48 1 -0.000000517 0.000003067 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001649 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 0.000000031 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= -7.73D-12 DEPred=-1.63D-12 R= 4.73D+00 Trust test= 4.73D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.12515630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92545 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000514 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.277611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716917 2.570075 2 9 0 -3.569137 -1.124022 1.740388 3 9 0 -7.011487 -1.113594 -1.428610 4 8 0 -0.871652 0.275407 -1.264338 5 7 0 -2.122042 2.042588 0.714895 6 7 0 1.547880 -1.021108 0.236555 7 7 0 -1.813681 2.737666 -0.402203 8 7 0 -3.474197 3.765198 0.724558 9 7 0 8.648107 0.957675 -1.666349 10 6 0 -1.559274 -0.214801 -0.140728 11 6 0 -0.888230 -1.566572 0.262683 12 6 0 -1.431711 0.804092 1.016657 13 6 0 -3.037260 -0.461107 -0.474546 14 6 0 -0.806534 -2.523786 -0.929605 15 6 0 0.476510 -1.386734 0.873052 16 6 0 -3.968857 -0.899527 0.467986 17 6 0 -3.518362 -0.256823 -1.770153 18 6 0 2.650201 -0.972082 1.061020 19 6 0 -5.304779 -1.125893 0.179678 20 6 0 -4.850689 -0.470474 -2.111002 21 6 0 -3.113186 2.666969 1.370218 22 6 0 2.403005 -1.318271 2.367222 23 6 0 -5.723132 -0.901913 -1.123803 24 6 0 3.945431 -0.566072 0.496046 25 6 0 -2.654825 3.758614 -0.352659 26 6 0 5.122849 -0.581296 1.259896 27 6 0 4.015287 -0.150055 -0.842131 28 6 0 6.332346 -0.190482 0.709799 29 6 0 5.219896 0.242490 -1.403850 30 6 0 6.388311 0.225308 -0.629169 31 6 0 7.633856 0.628890 -1.201087 32 1 0 -1.530549 -2.010860 1.029103 33 1 0 -0.372737 1.027404 1.169479 34 1 0 -1.852032 0.410589 1.942010 35 1 0 -0.151257 -2.114498 -1.699829 36 1 0 -1.797575 -2.688169 -1.360236 37 1 0 -0.407149 -3.489018 -0.607498 38 1 0 -1.065078 1.231377 -1.326255 39 1 0 -2.813451 0.072230 -2.525215 40 1 0 -5.990431 -1.464542 0.947151 41 1 0 -5.210752 -0.308500 -3.120701 42 1 0 -3.527600 2.296617 2.297573 43 1 0 3.086168 -1.357624 3.203583 44 1 0 -2.667998 4.520404 -1.120155 45 1 0 5.101857 -0.906025 2.294875 46 1 0 3.106795 -0.138510 -1.433593 47 1 0 7.236285 -0.207088 1.309220 48 1 0 5.262384 0.563660 -2.439230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615416 4.273546 6.297133 0.000000 5 N 5.081792 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334413 8.720326 3.128541 4.804515 7 N 5.937220 4.752364 6.550031 2.773701 1.351344 8 N 7.162679 4.994536 6.399309 4.786187 2.189932 9 N 9.353058 12.853030 15.797771 9.552640 11.083477 10 C 3.864956 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392688 3.840940 12 C 3.678148 2.968164 6.386764 2.407511 1.449651 13 C 5.019030 2.372400 4.138896 2.419934 2.919056 14 C 3.914310 4.089031 6.382718 2.819888 5.028589 15 C 1.750356 4.145907 7.838517 3.024680 4.305547 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260111 3.616423 3.612843 2.746668 3.662303 18 C 2.538211 6.258178 9.978302 4.400792 5.655293 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405041 4.111290 2.355485 4.135930 4.663335 21 C 5.965138 3.836213 6.109243 4.205345 1.342262 22 C 1.712383 6.008089 10.152975 5.143094 5.873807 23 C 7.497422 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637304 11.138139 5.197242 6.608118 25 C 7.079346 5.390449 6.623940 4.017909 2.090042 26 C 4.703975 8.722158 12.439997 6.560468 7.724651 27 C 4.975926 8.071028 11.084318 4.923561 6.700657 28 C 6.078850 9.998649 13.545583 7.484108 8.744330 29 C 6.293702 9.434018 12.306353 6.093235 7.850700 30 C 6.767359 10.324062 13.490232 7.287868 8.805403 31 C 8.192127 11.714607 14.750393 8.513085 10.042264 32 H 2.768074 2.334148 6.073395 3.304698 4.108409 33 H 3.279279 3.895066 7.443584 2.595742 2.072996 34 H 3.419312 2.311738 6.348559 3.355605 2.059645 35 H 4.382071 4.949549 6.938164 2.533824 5.195791 36 H 4.783428 3.898572 5.446912 3.106334 5.176052 37 H 3.817915 4.593903 7.066410 3.849428 5.940391 38 H 5.212350 4.606790 6.392898 0.977305 2.437525 39 H 6.470064 4.494158 4.498025 2.324150 3.854695 40 H 6.937720 2.570573 2.609590 5.841233 5.226695 41 H 8.360622 5.195206 2.598845 4.755504 5.457064 42 H 5.872069 3.465971 6.136078 4.881245 2.131899 43 H 2.446991 6.818254 11.112129 6.188170 6.699288 44 H 8.012813 6.391737 7.120602 4.611686 3.131301 45 H 4.435236 8.691439 12.674405 7.053127 7.960865 46 H 4.906615 7.457443 10.165159 4.003501 6.059201 47 H 6.777927 10.852825 14.536729 8.520250 9.643264 48 H 7.117242 9.915304 12.429097 6.252189 8.164893 6 7 8 9 10 6 N 0.000000 7 N 5.082961 0.000000 8 N 6.954720 2.254490 0.000000 9 N 7.612481 10.687162 12.670788 0.000000 10 C 3.232163 2.974921 4.500671 10.387149 0.000000 11 C 2.496567 4.452528 5.943764 10.051603 1.562154 12 C 3.580206 2.428534 3.609047 10.431915 1.547241 13 C 4.673626 3.425571 4.414795 11.831363 1.535104 14 C 3.026753 5.382879 7.028798 10.102159 2.553499 15 C 1.298708 4.886914 6.494039 8.872419 2.558436 16 C 5.522927 4.316386 4.697891 12.930289 2.577881 17 C 5.502528 3.707316 4.733095 12.227377 2.548493 18 C 1.377410 5.985774 7.750050 6.865667 4.442674 19 C 6.853696 5.239604 5.250781 14.227864 3.868017 20 C 6.837829 4.736621 5.279777 13.581415 3.844575 21 C 6.050838 2.198907 1.324127 12.266639 3.605856 22 C 2.315013 6.473082 7.942387 7.775019 4.817377 23 C 7.398134 5.389903 5.500552 14.501205 4.333159 24 C 2.454107 6.699918 8.594358 5.395640 5.552535 25 C 6.391842 1.323749 1.353444 11.718674 4.127126 26 C 3.744471 7.867244 9.648202 4.833093 6.837166 27 C 2.830264 6.519918 8.595120 4.834194 5.618886 28 C 4.879039 8.727449 10.574305 3.510996 7.937359 29 C 4.215604 7.529967 9.619088 3.511841 6.910987 30 C 5.072752 8.581150 10.565626 2.592061 7.974734 31 C 6.467489 9.712934 11.701853 1.163303 9.292460 32 H 3.329334 4.967625 6.101914 10.939959 2.143632 33 H 2.958972 2.733405 4.160832 9.456342 2.160460 34 H 4.064201 3.303346 3.920078 11.116316 2.194224 35 H 2.798598 5.290650 7.175681 9.320310 2.832341 36 H 4.064591 5.509789 6.985941 11.067889 2.767948 37 H 3.259623 6.386868 7.987791 10.143565 3.502251 38 H 3.787296 1.919163 4.053386 9.722991 1.934201 39 H 5.276739 3.551235 4.963428 11.527748 2.709451 40 H 7.584702 6.076558 5.807854 15.065999 4.730802 41 H 7.580111 5.311257 5.864866 13.992367 4.714054 42 H 6.404341 3.228132 2.152663 12.874521 4.015824 43 H 3.358992 7.333595 8.684887 7.746743 5.837002 44 H 7.093846 2.103204 2.150176 11.876262 4.960918 45 H 4.108611 8.268941 9.891154 5.633876 7.126053 46 H 2.449202 5.791998 7.950221 5.653489 4.842471 47 H 5.845613 9.669666 11.438327 3.493412 8.914274 48 H 4.844468 7.677661 9.827881 3.495098 7.240452 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531171 3.905580 3.072111 0.000000 15 C 1.505791 2.908892 3.875485 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819916 4.490293 17 C 3.572878 3.639500 1.397064 3.633133 4.921609 18 C 3.675766 4.451828 5.913229 4.280116 2.220856 19 C 4.439256 4.407497 2.451854 4.839299 5.828560 20 C 4.747304 4.805848 2.442662 4.686895 6.174395 21 C 4.909168 2.534299 3.632325 6.128113 5.437426 22 C 3.914456 4.586229 6.197327 4.756414 2.438979 23 C 5.073499 5.090021 2.798169 5.180842 6.531312 24 C 4.941633 5.573333 7.050606 5.333507 3.584554 25 C 5.644210 3.478539 4.238768 6.574009 6.146725 26 C 6.172380 6.703785 8.343268 6.612470 4.731474 27 C 5.222223 5.833976 7.068967 5.375147 4.122398 28 C 7.364120 7.833513 9.448039 7.687364 5.979004 29 C 6.584774 7.100573 8.339022 6.647936 5.508028 30 C 7.546807 8.012271 9.451797 7.708021 6.309100 31 C 8.921246 9.334538 10.751217 9.014058 7.719611 32 H 1.094241 2.816714 2.633035 2.150308 2.107645 33 H 2.795840 1.093000 3.466723 4.147925 2.576268 34 H 2.767349 1.089858 2.829199 4.236720 3.129721 35 H 2.166750 4.187723 3.544578 1.090940 2.746533 36 H 2.172270 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703020 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784894 3.750726 39 H 3.763579 3.871652 2.130677 3.648697 4.949812 40 H 5.148919 5.092490 3.427728 5.614000 6.467834 41 H 5.631539 5.712858 3.427753 5.394954 7.032610 42 H 5.102086 2.874217 3.940828 6.407430 5.623988 43 H 4.948575 5.465061 7.199219 5.796232 3.498934 44 H 6.490847 4.461541 5.036727 7.288482 6.982484 45 H 6.359817 6.873562 8.608884 6.922681 4.862767 46 H 4.569129 5.243116 6.226818 4.610606 3.714441 47 H 8.303685 8.731680 10.430345 8.664085 6.875781 48 H 7.047573 7.537366 8.590357 6.974458 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645967 6.824830 0.000000 19 C 1.385298 2.783597 8.005131 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777048 4.309833 6.823117 4.539413 4.998136 22 C 6.662062 7.301173 1.373723 8.014505 8.566758 23 C 2.368814 2.386404 8.653963 1.387173 1.386311 24 C 7.921359 7.806375 1.470258 9.272533 9.174833 25 C 4.909014 4.344965 7.247156 5.582477 5.079250 26 C 9.131676 9.162805 2.511225 10.497566 10.528376 27 C 8.125556 7.591342 2.482171 9.426557 8.962044 28 C 10.328407 10.158298 3.780535 11.686689 11.536707 29 C 9.446754 8.760174 3.762194 10.730742 10.120527 30 C 10.475683 9.983810 4.273634 11.798658 11.357600 31 C 11.821370 11.201798 5.702373 13.129891 12.565843 32 H 2.737746 3.855370 4.307987 3.968564 4.822486 33 H 4.139714 4.492842 3.625998 5.471877 5.749543 34 H 2.893113 4.123379 4.791453 4.169899 5.118117 35 H 4.555177 3.846205 4.095799 5.573928 4.995652 36 H 3.355011 3.006757 5.346976 4.136729 3.847509 37 H 4.532978 4.634490 4.297245 5.494614 5.578278 38 H 4.023926 2.903512 4.935343 5.079333 4.224095 39 H 3.352392 1.084110 6.618396 3.867643 2.148591 40 H 2.153045 3.866970 8.655403 1.083428 3.411668 41 H 3.843214 2.165834 8.928702 3.401393 1.084146 42 H 3.709102 4.802764 7.097794 4.399707 5.370558 43 H 7.580680 8.340841 2.220199 8.922202 9.592995 44 H 5.795695 4.895663 7.950356 6.365757 5.536677 45 H 9.252860 9.552701 2.745429 10.621699 10.892871 46 H 7.366139 6.634755 2.669534 8.621609 7.993162 47 H 11.257991 11.186932 4.656070 12.625306 12.564324 48 H 9.788189 8.844340 4.629661 11.017178 10.171108 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076306 8.854079 0.000000 24 C 7.812861 2.538933 9.809067 0.000000 25 C 2.090476 7.665126 5.632910 7.936409 0.000000 26 C 8.854133 3.027681 11.109461 1.403571 9.051373 27 C 7.977796 3.776788 9.771460 1.403093 7.746461 28 C 9.890362 4.411199 12.214859 2.425721 9.873876 29 C 9.111192 4.959016 11.006269 2.426446 8.687886 30 C 10.011878 5.219546 12.173839 2.803580 9.712827 31 C 11.236738 6.624656 13.444644 4.232337 10.787583 32 H 4.950069 4.212255 4.841747 5.688401 6.038219 33 H 3.199770 3.826425 6.132547 4.651801 3.870960 34 H 2.647396 4.612494 5.109529 6.054358 4.137541 35 H 6.407857 4.868176 5.731314 4.899218 6.525041 36 H 6.153351 5.780609 4.319330 6.397749 6.581117 37 H 7.009292 4.632286 5.934590 5.357833 7.592441 38 H 3.677858 5.671867 5.127317 5.626438 3.140400 39 H 4.690087 7.285661 3.373301 7.430877 4.281891 40 H 5.052416 8.513975 2.162603 9.986596 6.332230 41 H 5.781139 9.439610 2.145292 9.847989 5.544027 42 H 1.081150 6.945815 5.172694 8.202846 3.150063 43 H 7.615153 1.080629 9.825360 2.948838 8.472411 44 H 3.136140 8.483336 6.223775 8.498340 1.081456 45 H 9.006010 2.731114 11.351994 2.165335 9.430504 46 H 7.377007 4.041454 8.868279 2.147004 7.039337 47 H 10.741298 5.070965 13.204123 3.408790 10.785300 48 H 9.438537 5.900822 11.160637 3.409767 8.788840 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789066 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402006 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141694 8.077181 7.520994 8.393966 33 H 5.726915 4.968675 6.830278 6.206098 7.042035 34 H 7.077999 6.518526 8.298414 7.825292 8.634150 35 H 6.239140 4.685592 7.179502 5.873013 7.027586 36 H 7.693911 6.363946 8.753234 7.604970 8.719606 37 H 6.520957 5.546320 7.618163 6.798674 7.744351 38 H 6.947258 5.287044 7.803146 6.362768 7.553219 39 H 8.816973 7.036607 9.704635 8.113021 9.396321 40 H 11.152709 10.249088 12.390739 11.580700 12.592603 41 H 11.227081 9.504566 12.162639 10.585348 11.875645 42 H 9.175480 8.528721 10.291998 9.717955 10.544260 43 H 2.920390 4.323111 4.256625 5.323683 5.300926 44 H 9.611934 8.158234 10.322179 8.977745 10.035220 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873114 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.359660 3.254425 0.000000 34 H 9.995437 2.607713 1.779207 0.000000 35 H 8.269395 3.059453 4.260695 4.746756 0.000000 36 H 9.999004 2.497797 4.715411 4.528808 1.776171 37 H 9.053578 2.474963 4.853545 4.877973 1.774253 38 H 8.720671 4.034411 2.598004 3.460425 3.488481 39 H 10.545587 4.314890 4.529923 4.582021 3.542643 40 H 13.950576 4.493966 6.149611 4.651044 6.443982 41 H 13.021043 5.801965 6.602778 6.117936 5.556887 42 H 11.815245 4.914426 3.582828 2.547755 6.843745 43 H 6.635422 5.144818 4.667972 5.394808 5.924291 44 H 11.012657 6.969254 4.765679 5.189724 7.119826 45 H 4.581346 6.841904 5.914038 7.086223 6.709194 46 H 4.597525 5.574542 4.499165 6.023800 3.819727 47 H 2.675550 8.954856 7.709781 9.131235 8.201730 48 H 2.676028 8.049934 6.707640 8.356651 6.084962 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987549 4.819918 0.000000 39 H 3.163698 4.706423 2.416182 0.000000 40 H 4.939772 6.139094 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772617 2.499322 4.300204 42 H 6.420331 7.186809 4.508977 5.358843 4.694198 43 H 6.815405 5.591998 6.667473 8.346803 9.353479 44 H 7.264902 8.338171 3.664632 4.667077 7.150657 45 H 8.008623 6.741274 7.464058 9.318925 11.187813 46 H 5.528018 4.925052 4.392339 6.023733 9.496622 47 H 9.741272 8.536215 8.827658 10.760024 13.291287 48 H 7.847397 7.205766 6.459206 8.091231 11.925059 41 42 43 44 45 41 H 0.000000 42 H 6.243183 0.000000 43 H 10.485042 7.610273 0.000000 44 H 5.812582 4.167134 9.292811 0.000000 45 H 11.663422 9.204589 2.256700 10.073689 0.000000 46 H 8.488629 7.991661 4.794796 7.426437 4.297770 47 H 13.212238 11.095341 4.704872 11.240368 2.452715 48 H 10.531460 10.134311 6.345754 8.960287 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739701 0.0624633 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9804668645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2153 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 5 cycles NFock= 5 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 0.000000606 -0.000003080 -0.000001989 2 9 0.000000369 -0.000002211 -0.000000519 3 9 -0.000000282 0.000001478 0.000000234 4 8 -0.000000166 0.000001408 0.000000620 5 7 0.000000223 -0.000001017 0.000002861 6 7 -0.000000026 -0.000000252 -0.000001391 7 7 -0.000000233 0.000000489 0.000004006 8 7 -0.000000053 -0.000000912 0.000005219 9 7 -0.000000314 0.000002231 -0.000000596 10 6 -0.000000067 0.000000172 0.000000165 11 6 0.000000155 -0.000000436 -0.000001572 12 6 0.000000175 -0.000001299 0.000001369 13 6 -0.000000100 0.000000419 0.000000287 14 6 -0.000000130 0.000001072 -0.000002747 15 6 0.000000268 -0.000000981 -0.000001808 16 6 0.000000213 -0.000000675 -0.000000115 17 6 -0.000000423 0.000001988 0.000000470 18 6 0.000000365 -0.000001282 -0.000001592 19 6 0.000000030 -0.000000406 -0.000000132 20 6 -0.000000368 0.000002375 0.000000552 21 6 0.000000288 -0.000001751 0.000003905 22 6 0.000000459 -0.000002728 -0.000002022 23 6 -0.000000214 0.000001139 0.000000263 24 6 0.000000059 -0.000000508 -0.000001405 25 6 -0.000000167 0.000000306 0.000005155 26 6 0.000000324 -0.000001367 -0.000001668 27 6 -0.000000123 0.000001116 -0.000000959 28 6 0.000000168 -0.000000644 -0.000001581 29 6 -0.000000193 0.000001790 -0.000000634 30 6 -0.000000063 0.000000926 -0.000001000 31 6 -0.000000540 0.000001543 -0.000000650 32 1 0.000000266 -0.000001294 -0.000001971 33 1 0.000000240 -0.000001468 0.000001416 34 1 0.000000399 -0.000002382 0.000000994 35 1 -0.000000289 0.000001995 -0.000002400 36 1 -0.000000202 0.000001545 -0.000002717 37 1 -0.000000023 0.000000684 -0.000003982 38 1 -0.000000385 0.000001494 0.000001798 39 1 -0.000000533 0.000002927 0.000000796 40 1 0.000000258 -0.000001335 -0.000000356 41 1 -0.000000652 0.000003550 0.000000850 42 1 0.000000406 -0.000002876 0.000003647 43 1 0.000000723 -0.000003764 -0.000002169 44 1 -0.000000376 0.000001238 0.000006101 45 1 0.000000520 -0.000002611 -0.000002041 46 1 -0.000000304 0.000001762 -0.000000713 47 1 0.000000257 -0.000001385 -0.000001668 48 1 -0.000000543 0.000003020 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000043 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= 1.27D-11 DEPred=-2.28D-11 R=-5.59D-01 Trust test=-5.59D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.46905996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55818 0.44182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 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0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.321780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716895 2.570076 2 9 0 -3.569141 -1.124039 1.740379 3 9 0 -7.011480 -1.113599 -1.428633 4 8 0 -0.871651 0.275428 -1.264325 5 7 0 -2.122057 2.042587 0.714917 6 7 0 1.547884 -1.021104 0.236552 7 7 0 -1.813693 2.737679 -0.402172 8 7 0 -3.474227 3.765186 0.724586 9 7 0 8.648122 0.957626 -1.666368 10 6 0 -1.559275 -0.214792 -0.140723 11 6 0 -0.888227 -1.566564 0.262680 12 6 0 -1.431721 0.804092 1.016672 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806527 -2.523770 -0.929614 15 6 0 0.476513 -1.386724 0.873049 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518357 -0.256808 -1.770155 18 6 0 2.650204 -0.972072 1.061019 19 6 0 -5.304777 -1.125905 0.179662 20 6 0 -4.850682 -0.470463 -2.111010 21 6 0 -3.113211 2.666954 1.370239 22 6 0 2.403005 -1.318251 2.367222 23 6 0 -5.723126 -0.901915 -1.123818 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654845 3.758619 -0.352624 26 6 0 5.122845 -0.581244 1.259907 27 6 0 4.015303 -0.150116 -0.842154 28 6 0 6.332344 -0.190443 0.709806 29 6 0 5.219915 0.242416 -1.403877 30 6 0 6.388321 0.225284 -0.629181 31 6 0 7.633868 0.628852 -1.201103 32 1 0 -1.530544 -2.010859 1.029096 33 1 0 -0.372749 1.027408 1.169499 34 1 0 -1.852043 0.410580 1.942020 35 1 0 -0.151253 -2.114474 -1.699836 36 1 0 -1.797567 -2.688155 -1.360246 37 1 0 -0.407137 -3.489002 -0.607514 38 1 0 -1.065082 1.231397 -1.326236 39 1 0 -2.813445 0.072255 -2.525212 40 1 0 -5.990430 -1.464564 0.947130 41 1 0 -5.210742 -0.308482 -3.120710 42 1 0 -3.527629 2.296589 2.297587 43 1 0 3.086167 -1.357604 3.203584 44 1 0 -2.668018 4.520417 -1.120112 45 1 0 5.101844 -0.905920 2.294903 46 1 0 3.106819 -0.138610 -1.433627 47 1 0 7.236276 -0.207009 1.309240 48 1 0 5.262412 0.563538 -2.439271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081775 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334419 8.720327 3.128542 4.804529 7 N 5.937202 4.752366 6.550035 2.773703 1.351343 8 N 7.162663 4.994533 6.399301 4.786186 2.189932 9 N 9.353059 12.853044 15.797772 9.552649 11.083519 10 C 3.864949 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840941 12 C 3.678133 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089027 6.382714 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258184 9.978303 4.400789 5.655301 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965123 3.836209 6.109235 4.205344 1.342262 22 C 1.712383 6.008093 10.152976 5.143086 5.873801 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637313 11.138139 5.197244 6.608136 25 C 7.079328 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722161 12.439995 6.560459 7.724642 27 C 4.975926 8.071046 11.084322 4.923580 6.700716 28 C 6.078851 9.998654 13.545581 7.484102 8.744332 29 C 6.293703 9.434036 12.306357 6.093254 7.850761 30 C 6.767360 10.324075 13.490233 7.287875 8.805437 31 C 8.192128 11.714620 14.750393 8.513093 10.042302 32 H 2.768075 2.334149 6.073398 3.304698 4.108408 33 H 3.279259 3.895067 7.443584 2.595742 2.072996 34 H 3.419299 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949545 6.938157 2.533826 5.195792 36 H 4.783434 3.898564 5.446906 3.106339 5.176052 37 H 3.817928 4.593900 7.066408 3.849429 5.940391 38 H 5.212337 4.606790 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457063 42 H 5.872056 3.465963 6.136066 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188161 6.699280 44 H 8.012795 6.391737 7.120602 4.611688 3.131301 45 H 4.435237 8.691436 12.674402 7.053108 7.960829 46 H 4.906616 7.457467 10.165166 4.003538 6.059290 47 H 6.777928 10.852827 14.536725 8.520239 9.643251 48 H 7.117243 9.915327 12.429103 6.252219 8.164979 6 7 8 9 10 6 N 0.000000 7 N 5.082973 0.000000 8 N 6.954735 2.254490 0.000000 9 N 7.612480 10.687204 12.670847 0.000000 10 C 3.232169 2.974923 4.500669 10.387161 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580220 2.428534 3.609047 10.431946 1.547241 13 C 4.673629 3.425573 4.414790 11.831371 1.535104 14 C 3.026747 5.382882 7.028795 10.102144 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558435 16 C 5.522931 4.316389 4.697885 12.930298 2.577881 17 C 5.502528 3.707319 4.733088 12.227380 2.548493 18 C 1.377410 5.985779 7.750061 6.865667 4.442676 19 C 6.853699 5.239607 5.250774 14.227871 3.868017 20 C 6.837829 4.736624 5.279769 13.581416 3.844575 21 C 6.050853 2.198907 1.324127 12.266692 3.605854 22 C 2.315013 6.473072 7.942383 7.775021 4.817373 23 C 7.398135 5.389906 5.500543 14.501208 4.333159 24 C 2.454107 6.699934 8.594382 5.395640 5.552541 25 C 6.391855 1.323749 1.353444 11.718726 4.127126 26 C 3.744473 7.867230 9.648195 4.833093 6.837162 27 C 2.830262 6.519980 8.595191 4.834194 5.618907 28 C 4.879040 8.727446 10.574311 3.510996 7.937358 29 C 4.215602 7.530032 9.619166 3.511841 6.911007 30 C 5.072752 8.581182 10.565672 2.592061 7.974744 31 C 6.467488 9.712972 11.701907 1.163303 9.292471 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958989 2.733403 4.160834 9.456379 2.160460 34 H 4.064214 3.303346 3.920077 11.116347 2.194224 35 H 2.798593 5.290654 7.175679 9.320295 2.832341 36 H 4.064587 5.509795 6.985937 11.067874 2.767949 37 H 3.259613 6.386871 7.987789 10.143539 3.502252 38 H 3.787302 1.919166 4.053385 9.723012 1.934201 39 H 5.276738 3.551238 4.963422 11.527749 2.709451 40 H 7.584706 6.076561 5.807847 15.066007 4.730802 41 H 7.580110 5.311261 5.864857 13.992364 4.714054 42 H 6.404357 3.228132 2.152663 12.874575 4.015820 43 H 3.358992 7.333583 8.684881 7.746745 5.836998 44 H 7.093858 2.103204 2.150176 11.876317 4.960919 45 H 4.108614 8.268898 9.891113 5.633876 7.126040 46 H 2.449198 5.792095 7.950325 5.653489 4.842504 47 H 5.845615 9.669645 11.438313 3.493412 8.914268 48 H 4.844465 7.677755 9.827991 3.495098 7.240480 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819912 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451836 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451855 4.839295 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632319 6.128110 5.437428 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180838 6.531313 24 C 4.941632 5.573349 7.050609 5.333500 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172382 6.703779 8.343265 6.612477 4.731475 27 C 5.222220 5.834023 7.068981 5.375121 4.122397 28 C 7.364121 7.833517 9.448038 7.687366 5.979005 29 C 6.584771 7.100620 8.339036 6.647911 5.508027 30 C 7.546806 8.012298 9.451804 7.708009 6.309100 31 C 8.921244 9.334567 10.751225 9.014044 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129724 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092490 3.427728 5.613995 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032609 42 H 5.102083 2.874217 3.940819 6.407424 5.623990 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873536 8.608875 6.922702 4.862770 46 H 4.569125 5.243186 6.226840 4.610564 3.714439 47 H 8.303687 8.731672 10.430340 8.664094 6.875783 48 H 7.047569 7.537429 8.590377 6.974422 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309826 6.823129 4.539406 4.998128 22 C 6.662063 7.301170 1.373723 8.014508 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806375 1.470258 9.272537 9.174833 25 C 4.909013 4.344963 7.247163 5.582476 5.079247 26 C 9.131676 9.162800 2.511226 10.497566 10.528371 27 C 8.125570 7.591351 2.482171 9.426567 8.962049 28 C 10.328409 10.158293 3.780536 11.686691 11.536702 29 C 9.446768 8.760182 3.762194 10.730752 10.120532 30 C 10.475691 9.983812 4.273635 11.798664 11.357600 31 C 11.821379 11.201800 5.702373 13.129898 12.565843 32 H 2.737748 3.855373 4.307987 3.968567 4.822490 33 H 4.139714 4.492842 3.626008 5.471877 5.749543 34 H 2.893114 4.123379 4.791463 4.169900 5.118118 35 H 4.555172 3.846200 4.095798 5.573921 4.995645 36 H 3.355005 3.006757 5.346974 4.136721 3.847508 37 H 4.532976 4.634490 4.297240 5.494611 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802755 7.097808 4.399696 5.370547 43 H 7.580682 8.340837 2.220200 8.922205 9.592993 44 H 5.795695 4.895662 7.950362 6.365757 5.536676 45 H 9.252855 9.552691 2.745430 10.621695 10.892864 46 H 7.366159 6.634770 2.669534 8.621624 7.993172 47 H 11.257989 11.186924 4.656070 12.625305 12.564318 48 H 9.788207 8.844354 4.629661 11.017192 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076298 8.854079 0.000000 24 C 7.812885 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632909 7.936428 0.000000 26 C 8.854128 3.027681 11.109458 1.403571 9.051361 27 C 7.977862 3.776790 9.771466 1.403093 7.746530 28 C 9.890370 4.411200 12.214858 2.425722 9.873876 29 C 9.111262 4.959017 11.006275 2.426447 8.687961 30 C 10.011920 5.219547 12.173841 2.803580 9.712867 31 C 11.236786 6.624657 13.444646 4.232337 10.787630 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826418 6.132547 4.651821 3.870961 34 H 2.647395 4.612493 5.109530 6.054375 4.137541 35 H 6.407855 4.868180 5.731306 4.899213 6.525042 36 H 6.153345 5.780611 4.319325 6.397743 6.581118 37 H 7.009289 4.632291 5.934588 5.357821 7.592442 38 H 3.677857 5.671858 5.127316 5.626445 3.140401 39 H 4.690081 7.285656 3.373301 7.430875 4.281889 40 H 5.052410 8.513979 2.162603 9.986601 6.332229 41 H 5.781131 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945816 5.172683 8.202871 3.150063 43 H 7.615150 1.080629 9.825361 2.948839 8.472401 44 H 3.136140 8.483327 6.223775 8.498358 1.081456 45 H 9.005974 2.731113 11.351989 2.165336 9.430459 46 H 7.377101 4.041456 8.868289 2.147004 7.039441 47 H 10.741288 5.070965 13.204120 3.408790 10.785280 48 H 9.438633 5.900824 11.160646 3.409767 8.788948 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077182 7.520991 8.393964 33 H 5.726909 4.968733 6.830282 6.206155 7.042067 34 H 7.077997 6.518570 8.298420 7.825337 8.634176 35 H 6.239149 4.685564 7.179506 5.872986 7.027574 36 H 7.693918 6.363924 8.753236 7.604946 8.719596 37 H 6.520967 5.546278 7.618165 6.798632 7.744330 38 H 6.947247 5.287081 7.803141 6.362806 7.553235 39 H 8.816966 7.036614 9.704628 8.113028 9.396321 40 H 11.152711 10.249098 12.390742 11.580711 12.592610 41 H 11.227075 9.504568 12.162632 10.585349 11.875643 42 H 9.175479 8.528785 10.292010 9.718024 10.544304 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611919 8.158304 10.322177 8.977823 10.035261 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359695 3.254422 0.000000 34 H 9.995467 2.607711 1.779207 0.000000 35 H 8.269381 3.059453 4.260700 4.746757 0.000000 36 H 9.998991 2.497797 4.715413 4.528806 1.776171 37 H 9.053554 2.474963 4.853547 4.877972 1.774253 38 H 8.720691 4.034410 2.598005 3.460426 3.488483 39 H 10.545587 4.314893 4.529923 4.582021 3.542639 40 H 13.950584 4.493968 6.149611 4.651045 6.443975 41 H 13.021040 5.801968 6.602777 6.117936 5.556880 42 H 11.815295 4.914420 3.582831 2.547754 6.843741 43 H 6.635424 5.144819 4.667963 5.394806 5.924295 44 H 11.012706 6.969254 4.765679 5.189723 7.119829 45 H 4.581346 6.841910 5.914005 7.086201 6.709216 46 H 4.597525 5.574536 4.499250 6.023862 3.819678 47 H 2.675549 8.954858 7.709771 9.131230 8.201740 48 H 2.676028 8.049928 6.707715 8.356709 6.084922 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939763 6.139090 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420322 7.186804 4.508976 5.358835 4.694187 43 H 6.815407 5.592003 6.667463 8.346797 9.353483 44 H 7.264906 8.338173 3.664634 4.667076 7.150657 45 H 8.008643 6.741307 7.464031 9.318913 11.187812 46 H 5.527980 4.924985 4.392404 6.023749 9.496636 47 H 9.741281 8.536228 8.827643 10.760014 13.291287 48 H 7.847363 7.205707 6.459262 8.091243 11.925073 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812581 4.167134 9.292800 0.000000 45 H 11.663414 9.204558 2.256695 10.073640 0.000000 46 H 8.488635 7.991749 4.794799 7.426545 4.297770 47 H 13.212229 11.095336 4.704871 11.240345 2.452714 48 H 10.531464 10.134403 6.345758 8.960402 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800478992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000527 -0.000003111 -0.000001984 2 9 0.000000339 -0.000002178 -0.000000665 3 9 -0.000000401 0.000001456 0.000000217 4 8 -0.000000244 0.000001469 0.000000630 5 7 0.000000018 -0.000001042 0.000003228 6 7 0.000000145 -0.000000274 -0.000001305 7 7 -0.000000054 0.000000252 0.000003743 8 7 0.000000202 -0.000001100 0.000005250 9 7 -0.000000405 0.000002215 -0.000000561 10 6 -0.000000145 0.000000070 0.000000159 11 6 0.000000034 -0.000000361 -0.000001565 12 6 0.000000179 -0.000001237 0.000001327 13 6 -0.000000248 0.000000418 0.000000181 14 6 -0.000000133 0.000001061 -0.000002744 15 6 0.000000387 -0.000001009 -0.000001791 16 6 0.000000366 -0.000000667 -0.000000049 17 6 -0.000000226 0.000001976 0.000000708 18 6 0.000000130 -0.000001206 -0.000001777 19 6 0.000000154 -0.000000407 0.000000015 20 6 -0.000000350 0.000002402 0.000000451 21 6 0.000000287 -0.000001695 0.000003786 22 6 0.000000599 -0.000002763 -0.000002024 23 6 -0.000000244 0.000001147 0.000000235 24 6 0.000000089 -0.000000518 -0.000001370 25 6 -0.000000490 0.000000606 0.000005289 26 6 0.000000241 -0.000001401 -0.000001683 27 6 -0.000000186 0.000001099 -0.000000890 28 6 0.000000155 -0.000000734 -0.000001373 29 6 -0.000000393 0.000001811 -0.000000734 30 6 -0.000000199 0.000000895 -0.000000962 31 6 -0.000000104 0.000001676 -0.000000827 32 1 0.000000286 -0.000001294 -0.000001977 33 1 0.000000241 -0.000001428 0.000001417 34 1 0.000000407 -0.000002391 0.000000976 35 1 -0.000000293 0.000002001 -0.000002386 36 1 -0.000000192 0.000001551 -0.000002717 37 1 -0.000000022 0.000000685 -0.000003974 38 1 -0.000000310 0.000001515 0.000001790 39 1 -0.000000556 0.000002904 0.000000779 40 1 0.000000213 -0.000001337 -0.000000370 41 1 -0.000000675 0.000003549 0.000000818 42 1 0.000000444 -0.000002865 0.000003564 43 1 0.000000725 -0.000003766 -0.000002143 44 1 -0.000000336 0.000001201 0.000006067 45 1 0.000000526 -0.000002636 -0.000002058 46 1 -0.000000277 0.000001793 -0.000000697 47 1 0.000000311 -0.000001395 -0.000001669 48 1 -0.000000521 0.000003064 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 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 0.000000215 RMS 0.000000047 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= -4.55D-12 DEPred=-1.32D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.53317469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32776 0.67224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 0.00000 1.98160 A37 2.10844 -0.00000 -0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 -0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 -0.00000 0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 -0.00000 -0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 0.00000 -0.00000 2.06671 A52 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 -0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 0.00000 -0.00000 0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 -0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 -0.00000 0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 0.00000 2.15801 A69 2.10989 0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10154 0.00000 -0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 0.00000 2.09893 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 -0.00000 -0.00000 0.00000 0.00000 2.09087 A79 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 -0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 0.00000 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0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D27 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 0.00000 -0.00001 -0.00000 -0.92028 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00000 1.24953 D32 -2.98549 0.00000 0.00000 -0.00001 -0.00000 -2.98549 D33 -2.99048 0.00000 0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 -0.00001 -0.00000 -0.82067 D35 1.22749 0.00000 0.00000 -0.00001 -0.00000 1.22749 D36 1.17589 0.00000 0.00000 -0.00001 -0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 -0.00001 -0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 -0.00001 -0.00000 -0.88932 D39 1.15858 0.00000 -0.00000 0.00000 0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 0.00000 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D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00234 -0.00000 -0.00000 0.00000 0.00000 -0.00234 D99 -0.00204 -0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.13795 -0.00000 -0.00000 0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 0.00000 -0.00000 0.00000 -3.13770 D102 0.00961 0.00000 0.00000 -0.00000 0.00000 0.00962 D103 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13841 -0.00000 -0.00000 0.00000 -0.00000 3.13841 D106 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 -0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 0.00000 -0.00000 -0.00000 -0.00000 3.13420 D112 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.089196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716878 2.570084 2 9 0 -3.569143 -1.124037 1.740379 3 9 0 -7.011476 -1.113609 -1.428639 4 8 0 -0.871650 0.275429 -1.264322 5 7 0 -2.122062 2.042589 0.714915 6 7 0 1.547885 -1.021102 0.236555 7 7 0 -1.813696 2.737680 -0.402174 8 7 0 -3.474236 3.765185 0.724577 9 7 0 8.648124 0.957618 -1.666373 10 6 0 -1.559276 -0.214790 -0.140720 11 6 0 -0.888226 -1.566560 0.262687 12 6 0 -1.431726 0.804096 1.016673 13 6 0 -3.037259 -0.461103 -0.474548 14 6 0 -0.806525 -2.523770 -0.929605 15 6 0 0.476514 -1.386717 0.873055 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518354 -0.256812 -1.770156 18 6 0 2.650206 -0.972067 1.061021 19 6 0 -5.304776 -1.125909 0.179659 20 6 0 -4.850678 -0.470470 -2.111014 21 6 0 -3.113220 2.666955 1.370232 22 6 0 2.403007 -1.318237 2.367227 23 6 0 -5.723124 -0.901922 -1.123822 24 6 0 3.945437 -0.566071 0.496042 25 6 0 -2.654851 3.758619 -0.352630 26 6 0 5.122853 -0.581278 1.259896 27 6 0 4.015298 -0.150085 -0.842145 28 6 0 6.332353 -0.190479 0.709794 29 6 0 5.219911 0.242444 -1.403869 30 6 0 6.388323 0.225280 -0.629183 31 6 0 7.633870 0.628845 -1.201107 32 1 0 -1.530542 -2.010854 1.029104 33 1 0 -0.372754 1.027414 1.169502 34 1 0 -1.852048 0.410585 1.942021 35 1 0 -0.151252 -2.114474 -1.699829 36 1 0 -1.797565 -2.688157 -1.360236 37 1 0 -0.407133 -3.489000 -0.607502 38 1 0 -1.065082 1.231397 -1.326235 39 1 0 -2.813441 0.072251 -2.525212 40 1 0 -5.990430 -1.464568 0.947126 41 1 0 -5.210736 -0.308491 -3.120714 42 1 0 -3.527641 2.296591 2.297579 43 1 0 3.086169 -1.357582 3.203590 44 1 0 -2.668023 4.520416 -1.120120 45 1 0 5.101857 -0.905981 2.294884 46 1 0 3.106809 -0.138554 -1.433610 47 1 0 7.236289 -0.207071 1.309219 48 1 0 5.262403 0.563590 -2.439257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081772 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334422 8.720326 3.128542 4.804534 7 N 5.937198 4.752367 6.550037 2.773704 1.351343 8 N 7.162660 4.994533 6.399300 4.786185 2.189932 9 N 9.353058 12.853048 15.797770 9.552650 11.083528 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840941 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382711 2.819891 5.028590 15 C 1.750356 4.145913 7.838518 3.024674 4.305549 16 C 5.230221 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258188 9.978303 4.400788 5.655306 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836208 6.109234 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143082 5.873801 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637317 11.138139 5.197243 6.608144 25 C 7.079324 5.390449 6.623940 4.017910 2.090042 26 C 4.703975 8.722170 12.439997 6.560464 7.724667 27 C 4.975926 8.071045 11.084318 4.923572 6.700705 28 C 6.078850 9.998663 13.545583 7.484107 8.744355 29 C 6.293703 9.434036 12.306352 6.093248 7.850754 30 C 6.767359 10.324079 13.490232 7.287875 8.805445 31 C 8.192128 11.714625 14.750392 8.513094 10.042311 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279254 3.895067 7.443584 2.595742 2.072996 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382080 4.949543 6.938152 2.533826 5.195792 36 H 4.783435 3.898560 5.446902 3.106342 5.176052 37 H 3.817931 4.593898 7.066406 3.849430 5.940391 38 H 5.212333 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457063 42 H 5.872055 3.465962 6.136064 4.881242 2.131899 43 H 2.446991 6.818262 11.112132 6.188156 6.699278 44 H 8.012791 6.391738 7.120604 4.611688 3.131301 45 H 4.435236 8.691448 12.674406 7.053117 7.960865 46 H 4.906615 7.457461 10.165159 4.003521 6.059261 47 H 6.777927 10.852838 14.536729 8.520246 9.643283 48 H 7.117243 9.915323 12.429097 6.252209 8.164959 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687211 12.670859 0.000000 10 C 3.232170 2.974924 4.500668 10.387163 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580225 2.428534 3.609047 10.431954 1.547241 13 C 4.673629 3.425575 4.414789 11.831372 1.535104 14 C 3.026745 5.382883 7.028794 10.102142 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522932 4.316390 4.697885 12.930300 2.577881 17 C 5.502527 3.707320 4.733086 12.227378 2.548493 18 C 1.377410 5.985782 7.750067 6.865667 4.442677 19 C 6.853699 5.239609 5.250773 14.227872 3.868017 20 C 6.837828 4.736626 5.279767 13.581413 3.844575 21 C 6.050859 2.198907 1.324127 12.266704 3.605853 22 C 2.315013 6.473070 7.942384 7.775019 4.817373 23 C 7.398135 5.389908 5.500542 14.501207 4.333159 24 C 2.454107 6.699939 8.594391 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718736 4.127126 26 C 3.744472 7.867253 9.648225 4.833093 6.837169 27 C 2.830264 6.519965 8.595178 4.834193 5.618902 28 C 4.879039 8.727468 10.574340 3.510996 7.937365 29 C 4.215604 7.530021 9.619156 3.511841 6.911004 30 C 5.072752 8.581189 10.565683 2.592061 7.974747 31 C 6.467489 9.712979 11.701918 1.163303 9.292474 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958996 2.733403 4.160834 9.456388 2.160460 34 H 4.064220 3.303346 3.920077 11.116356 2.194224 35 H 2.798591 5.290655 7.175678 9.320294 2.832340 36 H 4.064585 5.509797 6.985936 11.067873 2.767950 37 H 3.259609 6.386872 7.987788 10.143535 3.502252 38 H 3.787303 1.919166 4.053385 9.723015 1.934201 39 H 5.276736 3.551239 4.963420 11.527747 2.709451 40 H 7.584706 6.076563 5.807847 15.066009 4.730802 41 H 7.580108 5.311262 5.864856 13.992360 4.714054 42 H 6.404363 3.228132 2.152663 12.874588 4.015819 43 H 3.358992 7.333578 8.684881 7.746743 5.836997 44 H 7.093861 2.103204 2.150176 11.876325 4.960919 45 H 4.108611 8.268933 9.891159 5.633876 7.126051 46 H 2.449202 5.792060 7.950290 5.653489 4.842492 47 H 5.845614 9.669677 11.438356 3.493412 8.914278 48 H 4.844467 7.677731 9.827966 3.495098 7.240473 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490296 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451841 5.913231 4.280112 2.220856 19 C 4.439256 4.407497 2.451854 4.839292 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586226 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941632 5.573356 7.050610 5.333498 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172380 6.703799 8.343270 6.612466 4.731474 27 C 5.222222 5.834016 7.068976 5.375129 4.122398 28 C 7.364119 7.833535 9.448043 7.687356 5.979004 29 C 6.584773 7.100616 8.339032 6.647917 5.508027 30 C 7.546806 8.012305 9.451805 7.708006 6.309100 31 C 8.921244 9.334574 10.751226 9.014042 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631539 5.712857 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940817 6.407423 5.623992 43 H 4.948575 5.465055 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359818 6.873565 8.608883 6.922684 4.862768 46 H 4.569128 5.243165 6.226830 4.610581 3.714441 47 H 8.303685 8.731697 10.430347 8.664080 6.875781 48 H 7.047572 7.537417 8.590370 6.974434 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824828 0.000000 19 C 1.385299 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777041 4.309824 6.823135 4.539405 4.998126 22 C 6.662066 7.301170 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806374 1.470258 9.272538 9.174831 25 C 4.909013 4.344963 7.247167 5.582477 5.079248 26 C 9.131682 9.162802 2.511225 10.497571 10.528373 27 C 8.125567 7.591345 2.482171 9.426564 8.962043 28 C 10.328415 10.158296 3.780535 11.686695 11.536704 29 C 9.446765 8.760176 3.762194 10.730750 10.120527 30 C 10.475693 9.983811 4.273634 11.798665 11.357598 31 C 11.821381 11.201799 5.702372 13.129899 12.565841 32 H 2.737749 3.855375 4.307986 3.968568 4.822492 33 H 4.139715 4.492842 3.626014 5.471877 5.749543 34 H 2.893114 4.123379 4.791469 4.169900 5.118118 35 H 4.555169 3.846197 4.095796 5.573917 4.995641 36 H 3.355001 3.006757 5.346972 4.136717 3.847506 37 H 4.532974 4.634490 4.297237 5.494609 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709090 4.802752 7.097816 4.399694 5.370544 43 H 7.580684 8.340837 2.220199 8.922208 9.592993 44 H 5.795696 4.895663 7.950365 6.365758 5.536677 45 H 9.252864 9.552696 2.745429 10.621703 10.892868 46 H 7.366151 6.634760 2.669534 8.621617 7.993163 47 H 11.257997 11.186929 4.656070 12.625312 12.564321 48 H 9.788202 8.844345 4.629661 11.017187 10.171108 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076296 8.854081 0.000000 24 C 7.812894 2.538933 9.809068 0.000000 25 C 2.090476 7.665117 5.632910 7.936435 0.000000 26 C 8.854157 3.027681 11.109461 1.403571 9.051388 27 C 7.977851 3.776788 9.771462 1.403093 7.746515 28 C 9.890397 4.411199 12.214860 2.425722 9.873902 29 C 9.111255 4.959016 11.006271 2.426446 8.687949 30 C 10.011931 5.219546 12.173840 2.803580 9.712876 31 C 11.236798 6.624656 13.444645 4.232337 10.787640 32 H 4.950064 4.212256 4.841752 5.688401 6.038218 33 H 3.199773 3.826418 6.132547 4.651829 3.870960 34 H 2.647395 4.612496 5.109530 6.054383 4.137541 35 H 6.407854 4.868180 5.731302 4.899210 6.525042 36 H 6.153343 5.780611 4.319321 6.397741 6.581119 37 H 7.009288 4.632291 5.934586 5.357816 7.592442 38 H 3.677857 5.671855 5.127316 5.626446 3.140401 39 H 4.690079 7.285654 3.373301 7.430872 4.281888 40 H 5.052409 8.513982 2.162603 9.986603 6.332230 41 H 5.781129 9.439607 2.145292 9.847984 5.544025 42 H 1.081150 6.945820 5.172680 8.202882 3.150063 43 H 7.615150 1.080629 9.825363 2.948838 8.472397 44 H 3.136139 8.483325 6.223777 8.498364 1.081456 45 H 9.006017 2.731114 11.351994 2.165335 9.430501 46 H 7.377071 4.041454 8.868281 2.147004 7.039404 47 H 10.741327 5.070965 13.204124 3.408789 10.785319 48 H 9.438613 5.900822 11.160640 3.409767 8.788921 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141692 8.077180 7.520992 8.393964 33 H 5.726932 4.968725 6.830303 6.206151 7.042076 34 H 7.078018 6.518565 8.298438 7.825334 8.634185 35 H 6.239138 4.685572 7.179496 5.872993 7.027572 36 H 7.693908 6.363930 8.753227 7.604952 8.719594 37 H 6.520949 5.546288 7.618148 6.798640 7.744325 38 H 6.947259 5.287070 7.803152 6.362797 7.553238 39 H 8.816967 7.036607 9.704629 8.113021 9.396318 40 H 11.152717 10.249096 12.390747 11.580709 12.592612 41 H 11.227075 9.504561 12.162632 10.585343 11.875639 42 H 9.175509 8.528777 10.292038 9.718019 10.544316 43 H 2.920389 4.323112 4.256625 5.323684 5.300926 44 H 9.611946 8.158287 10.322203 8.977809 10.035268 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359704 3.254421 0.000000 34 H 9.995475 2.607709 1.779207 0.000000 35 H 8.269380 3.059453 4.260702 4.746757 0.000000 36 H 9.998989 2.497796 4.715414 4.528805 1.776171 37 H 9.053549 2.474964 4.853547 4.877972 1.774253 38 H 8.720693 4.034410 2.598005 3.460426 3.488483 39 H 10.545584 4.314895 4.529923 4.582021 3.542637 40 H 13.950585 4.493968 6.149611 4.651045 6.443970 41 H 13.021036 5.801970 6.602777 6.117936 5.556876 42 H 11.815308 4.914419 3.582832 2.547754 6.843740 43 H 6.635422 5.144820 4.667961 5.394808 5.924296 44 H 11.012714 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841905 5.914039 7.086230 6.709198 46 H 4.597525 5.574540 4.499225 6.023845 3.819698 47 H 2.675550 8.954855 7.709799 9.131255 8.201727 48 H 2.676028 8.049931 6.707701 8.356699 6.084935 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163705 4.706425 2.416180 0.000000 40 H 4.939758 6.139088 6.057677 4.950980 0.000000 41 H 4.517946 6.285417 4.772616 2.499322 4.300204 42 H 6.420319 7.186803 4.508976 5.358832 4.694185 43 H 6.815408 5.592005 6.667458 8.346795 9.353487 44 H 7.264907 8.338174 3.664634 4.667076 7.150659 45 H 8.008625 6.741277 7.464049 9.318917 11.187820 46 H 5.527997 4.925011 4.392377 6.023736 9.496630 47 H 9.741268 8.536205 8.827660 10.760017 13.291295 48 H 7.847375 7.205723 6.459245 8.091233 11.925069 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610277 0.000000 44 H 5.812582 4.167134 9.292795 0.000000 45 H 11.663416 9.204603 2.256699 10.073682 0.000000 46 H 8.488626 7.991723 4.794796 7.426504 4.297770 47 H 13.212231 11.095376 4.704871 11.240384 2.452715 48 H 10.531455 10.134386 6.345755 8.960371 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799763926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1626 719. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000618 -0.000003040 -0.000002158 2 9 0.000000423 -0.000002214 -0.000000442 3 9 -0.000000210 0.000001483 0.000000275 4 8 -0.000000290 0.000001447 0.000000617 5 7 0.000000124 -0.000000871 0.000002955 6 7 0.000000070 -0.000000236 -0.000001496 7 7 -0.000000197 0.000000430 0.000003686 8 7 0.000000023 -0.000000991 0.000005367 9 7 -0.000000373 0.000002216 -0.000000581 10 6 0.000000018 0.000000087 0.000000164 11 6 0.000000087 -0.000000337 -0.000001573 12 6 0.000000194 -0.000001289 0.000001400 13 6 -0.000000020 0.000000480 0.000000174 14 6 -0.000000109 0.000001051 -0.000002734 15 6 0.000000184 -0.000001128 -0.000001600 16 6 0.000000019 -0.000000730 -0.000000106 17 6 -0.000000406 0.000001990 0.000000489 18 6 0.000000266 -0.000001217 -0.000001558 19 6 0.000000073 -0.000000387 -0.000000156 20 6 -0.000000473 0.000002340 0.000000616 21 6 0.000000140 -0.000001808 0.000004061 22 6 0.000000522 -0.000002823 -0.000001942 23 6 -0.000000196 0.000001165 0.000000216 24 6 0.000000145 -0.000000495 -0.000001395 25 6 -0.000000073 0.000000270 0.000005117 26 6 0.000000310 -0.000001380 -0.000001647 27 6 -0.000000173 0.000001103 -0.000000965 28 6 0.000000154 -0.000000688 -0.000001441 29 6 -0.000000282 0.000001795 -0.000000717 30 6 -0.000000120 0.000000917 -0.000000995 31 6 -0.000000296 0.000001621 -0.000000732 32 1 0.000000270 -0.000001286 -0.000001977 33 1 0.000000210 -0.000001431 0.000001407 34 1 0.000000398 -0.000002411 0.000001007 35 1 -0.000000293 0.000002007 -0.000002393 36 1 -0.000000211 0.000001551 -0.000002724 37 1 -0.000000030 0.000000701 -0.000003972 38 1 -0.000000313 0.000001537 0.000001814 39 1 -0.000000523 0.000002910 0.000000787 40 1 0.000000249 -0.000001328 -0.000000388 41 1 -0.000000639 0.000003555 0.000000846 42 1 0.000000422 -0.000002871 0.000003588 43 1 0.000000711 -0.000003756 -0.000002179 44 1 -0.000000365 0.000001245 0.000006059 45 1 0.000000517 -0.000002606 -0.000002056 46 1 -0.000000302 0.000001764 -0.000000716 47 1 0.000000280 -0.000001370 -0.000001664 48 1 -0.000000533 0.000003029 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001649 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 0.000000021 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 4.09D-11 DEPred=-1.09D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.28615038D-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: 0.61865 0.38135 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 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 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D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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=-2.470995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716888 2.570080 2 9 0 -3.569141 -1.124036 1.740380 3 9 0 -7.011479 -1.113604 -1.428633 4 8 0 -0.871651 0.275427 -1.264325 5 7 0 -2.122058 2.042588 0.714914 6 7 0 1.547884 -1.021103 0.236554 7 7 0 -1.813694 2.737679 -0.402176 8 7 0 -3.474229 3.765186 0.724579 9 7 0 8.648122 0.957626 -1.666368 10 6 0 -1.559276 -0.214792 -0.140722 11 6 0 -0.888226 -1.566563 0.262683 12 6 0 -1.431722 0.804094 1.016671 13 6 0 -3.037259 -0.461103 -0.474548 14 6 0 -0.806527 -2.523771 -0.929609 15 6 0 0.476513 -1.386722 0.873052 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518356 -0.256812 -1.770155 18 6 0 2.650204 -0.972070 1.061020 19 6 0 -5.304777 -1.125906 0.179662 20 6 0 -4.850681 -0.470468 -2.111011 21 6 0 -3.113214 2.666955 1.370234 22 6 0 2.403006 -1.318246 2.367225 23 6 0 -5.723126 -0.901918 -1.123818 24 6 0 3.945436 -0.566072 0.496043 25 6 0 -2.654847 3.758618 -0.352630 26 6 0 5.122849 -0.581266 1.259901 27 6 0 4.015300 -0.150095 -0.842147 28 6 0 6.332349 -0.190465 0.709800 29 6 0 5.219912 0.242436 -1.403870 30 6 0 6.388321 0.225284 -0.629181 31 6 0 7.633868 0.628852 -1.201103 32 1 0 -1.530543 -2.010856 1.029100 33 1 0 -0.372750 1.027411 1.169498 34 1 0 -1.852044 0.410583 1.942020 35 1 0 -0.151253 -2.114476 -1.699832 36 1 0 -1.797567 -2.688157 -1.360240 37 1 0 -0.407136 -3.489002 -0.607507 38 1 0 -1.065082 1.231396 -1.326238 39 1 0 -2.813444 0.072251 -2.525212 40 1 0 -5.990430 -1.464564 0.947130 41 1 0 -5.210741 -0.308488 -3.120711 42 1 0 -3.527632 2.296593 2.297582 43 1 0 3.086167 -1.357594 3.203587 44 1 0 -2.668020 4.520415 -1.120120 45 1 0 5.101852 -0.905959 2.294891 46 1 0 3.106812 -0.138573 -1.433616 47 1 0 7.236283 -0.207047 1.309229 48 1 0 5.262406 0.563574 -2.439260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615405 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334420 8.720326 3.128542 4.804530 7 N 5.937201 4.752366 6.550035 2.773703 1.351343 8 N 7.162662 4.994532 6.399301 4.786186 2.189932 9 N 9.353058 12.853045 15.797772 9.552649 11.083520 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089026 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258185 9.978303 4.400789 5.655302 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965123 3.836208 6.109235 4.205344 1.342262 22 C 1.712383 6.008094 10.152977 5.143085 5.873801 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637314 11.138139 5.197243 6.608139 25 C 7.079327 5.390449 6.623939 4.017910 2.090042 26 C 4.703975 8.722164 12.439996 6.560463 7.724655 27 C 4.975926 8.071044 11.084320 4.923575 6.700706 28 C 6.078850 9.998657 13.545583 7.484106 8.744344 29 C 6.293703 9.434034 12.306355 6.093250 7.850752 30 C 6.767359 10.324076 13.490233 7.287875 8.805438 31 C 8.192128 11.714621 14.750393 8.513093 10.042304 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279258 3.895067 7.443584 2.595742 2.072996 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949544 6.938155 2.533826 5.195792 36 H 4.783434 3.898563 5.446905 3.106340 5.176052 37 H 3.817928 4.593899 7.066407 3.849430 5.940391 38 H 5.212336 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872055 3.465963 6.136066 4.881243 2.131899 43 H 2.446991 6.818259 11.112131 6.188159 6.699279 44 H 8.012794 6.391737 7.120603 4.611688 3.131302 45 H 4.435236 8.691441 12.674404 7.053115 7.960850 46 H 4.906616 7.457462 10.165162 4.003527 6.059268 47 H 6.777927 10.852832 14.536728 8.520244 9.643268 48 H 7.117243 9.915323 12.429100 6.252212 8.164962 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954736 2.254490 0.000000 9 N 7.612480 10.687205 12.670849 0.000000 10 C 3.232169 2.974923 4.500669 10.387161 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580221 2.428534 3.609047 10.431948 1.547241 13 C 4.673629 3.425573 4.414790 11.831372 1.535104 14 C 3.026747 5.382882 7.028795 10.102144 2.553499 15 C 1.298708 4.886914 6.494040 8.872419 2.558436 16 C 5.522931 4.316389 4.697885 12.930299 2.577881 17 C 5.502528 3.707319 4.733087 12.227380 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853698 5.239607 5.250774 14.227871 3.868017 20 C 6.837828 4.736625 5.279769 13.581415 3.844575 21 C 6.050854 2.198907 1.324127 12.266694 3.605854 22 C 2.315013 6.473072 7.942383 7.775020 4.817373 23 C 7.398135 5.389906 5.500543 14.501207 4.333159 24 C 2.454107 6.699936 8.594385 5.395640 5.552541 25 C 6.391856 1.323749 1.353444 11.718727 4.127126 26 C 3.744472 7.867243 9.648211 4.833093 6.837166 27 C 2.830263 6.519968 8.595179 4.834194 5.618903 28 C 4.879039 8.727458 10.574325 3.510996 7.937362 29 C 4.215603 7.530022 9.619155 3.511841 6.911004 30 C 5.072752 8.581184 10.565674 2.592061 7.974745 31 C 6.467489 9.712974 11.701909 1.163303 9.292472 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958991 2.733403 4.160834 9.456380 2.160460 34 H 4.064216 3.303346 3.920077 11.116348 2.194224 35 H 2.798593 5.290654 7.175679 9.320296 2.832340 36 H 4.064586 5.509795 6.985937 11.067875 2.767949 37 H 3.259612 6.386871 7.987788 10.143539 3.502252 38 H 3.787303 1.919166 4.053385 9.723012 1.934201 39 H 5.276737 3.551238 4.963422 11.527749 2.709451 40 H 7.584705 6.076561 5.807847 15.066007 4.730802 41 H 7.580109 5.311261 5.864857 13.992363 4.714054 42 H 6.404359 3.228132 2.152663 12.874576 4.015820 43 H 3.358992 7.333582 8.684881 7.746744 5.836998 44 H 7.093859 2.103204 2.150176 11.876318 4.960919 45 H 4.108613 8.268920 9.891140 5.633876 7.126047 46 H 2.449200 5.792070 7.950299 5.653489 4.842495 47 H 5.845614 9.669664 11.438336 3.493412 8.914274 48 H 4.844466 7.677736 9.827970 3.495098 7.240474 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451837 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632319 6.128109 5.437428 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941632 5.573351 7.050610 5.333500 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703789 8.343268 6.612471 4.731475 27 C 5.222221 5.834015 7.068977 5.375127 4.122398 28 C 7.364120 7.833525 9.448041 7.687361 5.979004 29 C 6.584772 7.100614 8.339033 6.647916 5.508027 30 C 7.546806 8.012299 9.451804 7.708009 6.309100 31 C 8.921245 9.334568 10.751225 9.014045 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631539 5.712858 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940819 6.407424 5.623990 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359819 6.873552 8.608880 6.922691 4.862769 46 H 4.569127 5.243169 6.226833 4.610576 3.714440 47 H 8.303686 8.731685 10.430344 8.664087 6.875782 48 H 7.047571 7.537418 8.590372 6.974431 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309826 6.823131 4.539406 4.998128 22 C 6.662064 7.301170 1.373723 8.014508 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806375 1.470258 9.272537 9.174832 25 C 4.909013 4.344963 7.247165 5.582476 5.079248 26 C 9.131679 9.162802 2.511226 10.497568 10.528373 27 C 8.125567 7.591348 2.482171 9.426565 8.962046 28 C 10.328412 10.158295 3.780536 11.686693 11.536704 29 C 9.446765 8.760179 3.762194 10.730750 10.120530 30 C 10.475691 9.983812 4.273635 11.798665 11.357600 31 C 11.821380 11.201800 5.702373 13.129898 12.565843 32 H 2.737748 3.855373 4.307987 3.968566 4.822490 33 H 4.139714 4.492842 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791464 4.169900 5.118118 35 H 4.555171 3.846199 4.095797 5.573920 4.995644 36 H 3.355004 3.006757 5.346973 4.136720 3.847507 37 H 4.532975 4.634490 4.297239 5.494610 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709092 4.802754 7.097810 4.399696 5.370547 43 H 7.580682 8.340837 2.220199 8.922205 9.592993 44 H 5.795695 4.895662 7.950363 6.365757 5.536676 45 H 9.252859 9.552695 2.745430 10.621699 10.892867 46 H 7.366153 6.634764 2.669534 8.621620 7.993167 47 H 11.257993 11.186928 4.656070 12.625308 12.564320 48 H 9.788203 8.844349 4.629661 11.017189 10.171112 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076298 8.854080 0.000000 24 C 7.812887 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632909 7.936430 0.000000 26 C 8.854143 3.027681 11.109460 1.403571 9.051376 27 C 7.977851 3.776789 9.771464 1.403093 7.746517 28 C 9.890383 4.411200 12.214859 2.425722 9.873890 29 C 9.111253 4.959016 11.006273 2.426446 8.687950 30 C 10.011922 5.219547 12.173841 2.803580 9.712869 31 C 11.236788 6.624656 13.444646 4.232337 10.787632 32 H 4.950064 4.212256 4.841750 5.688401 6.038218 33 H 3.199772 3.826418 6.132547 4.651823 3.870960 34 H 2.647395 4.612494 5.109530 6.054377 4.137541 35 H 6.407855 4.868180 5.731305 4.899212 6.525042 36 H 6.153344 5.780611 4.319324 6.397743 6.581118 37 H 7.009289 4.632290 5.934587 5.357820 7.592442 38 H 3.677857 5.671858 5.127316 5.626445 3.140401 39 H 4.690081 7.285655 3.373301 7.430874 4.281889 40 H 5.052410 8.513979 2.162603 9.986601 6.332229 41 H 5.781130 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945817 5.172683 8.202874 3.150063 43 H 7.615150 1.080629 9.825361 2.948838 8.472400 44 H 3.136140 8.483327 6.223776 8.498360 1.081456 45 H 9.005998 2.731113 11.351992 2.165336 9.430484 46 H 7.377079 4.041455 8.868285 2.147004 7.039414 47 H 10.741308 5.070965 13.204122 3.408790 10.785302 48 H 9.438615 5.900823 11.160643 3.409767 8.788926 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141692 8.077181 7.520992 8.393964 33 H 5.726921 4.968724 6.830292 6.206148 7.042069 34 H 7.078007 6.518563 8.298428 7.825331 8.634178 35 H 6.239143 4.685571 7.179501 5.872992 7.027574 36 H 7.693912 6.363929 8.753231 7.604951 8.719596 37 H 6.520957 5.546287 7.618156 6.798639 7.744329 38 H 6.947255 5.287073 7.803148 6.362799 7.553236 39 H 8.816967 7.036611 9.704630 8.113025 9.396321 40 H 11.152713 10.249096 12.390744 11.580709 12.592610 41 H 11.227076 9.504565 12.162634 10.585347 11.875642 42 H 9.175493 8.528775 10.292023 9.718016 10.544306 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611935 8.158290 10.322191 8.977811 10.035263 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359697 3.254422 0.000000 34 H 9.995468 2.607710 1.779207 0.000000 35 H 8.269382 3.059453 4.260700 4.746757 0.000000 36 H 9.998992 2.497797 4.715413 4.528806 1.776171 37 H 9.053553 2.474963 4.853547 4.877972 1.774253 38 H 8.720691 4.034410 2.598005 3.460426 3.488483 39 H 10.545587 4.314894 4.529923 4.582021 3.542639 40 H 13.950584 4.493967 6.149611 4.651045 6.443973 41 H 13.021040 5.801969 6.602777 6.117936 5.556879 42 H 11.815297 4.914420 3.582831 2.547754 6.843741 43 H 6.635423 5.144819 4.667963 5.394806 5.924296 44 H 11.012707 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841907 5.914025 7.086217 6.709205 46 H 4.597525 5.574539 4.499230 6.023848 3.819692 47 H 2.675550 8.954856 7.709786 9.131242 8.201733 48 H 2.676028 8.049930 6.707701 8.356699 6.084932 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939761 6.139089 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358835 4.694187 43 H 6.815407 5.592004 6.667462 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667076 7.150658 45 H 8.008632 6.741289 7.464043 9.318916 11.187815 46 H 5.527992 4.925004 4.392385 6.023742 9.496632 47 H 9.741274 8.536215 8.827654 10.760017 13.291291 48 H 7.847372 7.205720 6.459250 8.091238 11.925070 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812581 4.167134 9.292798 0.000000 45 H 11.663416 9.204582 2.256698 10.073666 0.000000 46 H 8.488631 7.991729 4.794797 7.426516 4.297770 47 H 13.212231 11.095356 4.704871 11.240367 2.452714 48 H 10.531461 10.134387 6.345756 8.960378 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800659534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2153 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2730 1901. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000682 -0.000003015 -0.000002223 2 9 0.000000451 -0.000002232 -0.000000340 3 9 -0.000000113 0.000001501 0.000000295 4 8 -0.000000294 0.000001449 0.000000614 5 7 0.000000226 -0.000000800 0.000002671 6 7 -0.000000006 -0.000000277 -0.000001583 7 7 -0.000000294 0.000000612 0.000003774 8 7 -0.000000129 -0.000000855 0.000005407 9 7 -0.000000443 0.000002186 -0.000000546 10 6 0.000000150 0.000000140 0.000000161 11 6 0.000000195 -0.000000390 -0.000001583 12 6 0.000000209 -0.000001323 0.000001407 13 6 0.000000118 0.000000502 0.000000234 14 6 -0.000000112 0.000001052 -0.000002731 15 6 0.000000068 -0.000001084 -0.000001524 16 6 -0.000000139 -0.000000769 -0.000000071 17 6 -0.000000573 0.000002010 0.000000271 18 6 0.000000413 -0.000001231 -0.000001400 19 6 -0.000000036 -0.000000374 -0.000000301 20 6 -0.000000532 0.000002298 0.000000714 21 6 0.000000077 -0.000001827 0.000004175 22 6 0.000000458 -0.000002805 -0.000001937 23 6 -0.000000138 0.000001167 0.000000216 24 6 0.000000180 -0.000000498 -0.000001399 25 6 0.000000194 -0.000000051 0.000005024 26 6 0.000000264 -0.000001395 -0.000001670 27 6 -0.000000198 0.000001101 -0.000000913 28 6 0.000000108 -0.000000753 -0.000001325 29 6 -0.000000392 0.000001820 -0.000000784 30 6 -0.000000213 0.000000878 -0.000000926 31 6 0.000000002 0.000001722 -0.000000880 32 1 0.000000256 -0.000001305 -0.000001962 33 1 0.000000207 -0.000001442 0.000001408 34 1 0.000000373 -0.000002427 0.000001032 35 1 -0.000000295 0.000002008 -0.000002394 36 1 -0.000000232 0.000001545 -0.000002735 37 1 -0.000000031 0.000000699 -0.000003977 38 1 -0.000000331 0.000001539 0.000001825 39 1 -0.000000494 0.000002922 0.000000801 40 1 0.000000285 -0.000001323 -0.000000382 41 1 -0.000000609 0.000003553 0.000000877 42 1 0.000000384 -0.000002885 0.000003644 43 1 0.000000702 -0.000003753 -0.000002209 44 1 -0.000000398 0.000001271 0.000006082 45 1 0.000000518 -0.000002624 -0.000002081 46 1 -0.000000315 0.000001794 -0.000000728 47 1 0.000000315 -0.000001390 -0.000001680 48 1 -0.000000516 0.000003060 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 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 0.000000289 RMS 0.000000058 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= 1.82D-12 DEPred=-2.47D-12 R=-7.36D-01 Trust test=-7.36D-01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.91090167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43466 0.56534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 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 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.590097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750074 -1.716867 2.570087 2 9 0 -3.569146 -1.124042 1.740376 3 9 0 -7.011471 -1.113613 -1.428650 4 8 0 -0.871649 0.275436 -1.264316 5 7 0 -2.122069 2.042590 0.714922 6 7 0 1.547887 -1.021100 0.236556 7 7 0 -1.813701 2.737684 -0.402164 8 7 0 -3.474249 3.765181 0.724583 9 7 0 8.648128 0.957600 -1.666383 10 6 0 -1.559276 -0.214787 -0.140716 11 6 0 -0.888224 -1.566557 0.262688 12 6 0 -1.431731 0.804097 1.016679 13 6 0 -3.037258 -0.461102 -0.474548 14 6 0 -0.806523 -2.523764 -0.929604 15 6 0 0.476515 -1.386713 0.873056 16 6 0 -3.968857 -0.899539 0.467972 17 6 0 -3.518351 -0.256808 -1.770157 18 6 0 2.650207 -0.972063 1.061022 19 6 0 -5.304776 -1.125914 0.179651 20 6 0 -4.850674 -0.470468 -2.111018 21 6 0 -3.113232 2.666950 1.370237 22 6 0 2.403008 -1.318228 2.367229 23 6 0 -5.723120 -0.901924 -1.123830 24 6 0 3.945439 -0.566071 0.496041 25 6 0 -2.654860 3.758619 -0.352621 26 6 0 5.122854 -0.581269 1.259897 27 6 0 4.015302 -0.150098 -0.842150 28 6 0 6.332354 -0.190475 0.709793 29 6 0 5.219915 0.242427 -1.403876 30 6 0 6.388326 0.225271 -0.629189 31 6 0 7.633874 0.628831 -1.201115 32 1 0 -1.530540 -2.010852 1.029106 33 1 0 -0.372759 1.027417 1.169510 34 1 0 -1.852054 0.410583 1.942025 35 1 0 -0.151251 -2.114467 -1.699828 36 1 0 -1.797563 -2.688153 -1.360235 37 1 0 -0.407129 -3.488994 -0.607503 38 1 0 -1.065082 1.231405 -1.326227 39 1 0 -2.813437 0.072259 -2.525210 40 1 0 -5.990431 -1.464576 0.947116 41 1 0 -5.210730 -0.308486 -3.120718 42 1 0 -3.527655 2.296582 2.297582 43 1 0 3.086169 -1.357571 3.203592 44 1 0 -2.668031 4.520418 -1.120109 45 1 0 5.101857 -0.905962 2.294888 46 1 0 3.106814 -0.138573 -1.433616 47 1 0 7.236290 -0.207061 1.309219 48 1 0 5.262408 0.563563 -2.439267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437963 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615398 4.273547 6.297133 0.000000 5 N 5.081767 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334425 8.720326 3.128542 4.804540 7 N 5.937192 4.752368 6.550037 2.773704 1.351343 8 N 7.162656 4.994531 6.399296 4.786185 2.189932 9 N 9.353059 12.853055 15.797769 9.552652 11.083545 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678125 2.968165 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138895 2.419934 2.919054 14 C 3.914321 4.089022 6.382708 2.819893 5.028590 15 C 1.750356 4.145915 7.838519 3.024672 4.305550 16 C 5.230222 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662301 18 C 2.538211 6.258192 9.978303 4.400786 5.655310 19 C 6.536406 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836207 6.109230 4.205342 1.342262 22 C 1.712383 6.008101 10.152979 5.143079 5.873801 23 C 7.497426 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637322 11.138138 5.197242 6.608152 25 C 7.079318 5.390449 6.623938 4.017909 2.090041 26 C 4.703976 8.722174 12.439997 6.560462 7.724671 27 C 4.975926 8.071051 11.084317 4.923575 6.700722 28 C 6.078850 9.998668 13.545582 7.484106 8.744363 29 C 6.293703 9.434042 12.306351 6.093252 7.850772 30 C 6.767359 10.324085 13.490230 7.287876 8.805459 31 C 8.192128 11.714631 14.750390 8.513095 10.042327 32 H 2.768077 2.334148 6.073401 3.304698 4.108406 33 H 3.279247 3.895068 7.443584 2.595742 2.072996 34 H 3.419295 2.311740 6.348560 3.355605 2.059645 35 H 4.382082 4.949540 6.938146 2.533827 5.195793 36 H 4.783437 3.898555 5.446898 3.106345 5.176051 37 H 3.817935 4.593896 7.066403 3.849431 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437525 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937729 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465959 6.136058 4.881241 2.131900 43 H 2.446991 6.818266 11.112134 6.188152 6.699277 44 H 8.012785 6.391738 7.120602 4.611688 3.131301 45 H 4.435236 8.691452 12.674407 7.053113 7.960864 46 H 4.906615 7.457467 10.165157 4.003527 6.059282 47 H 6.777928 10.852843 14.536728 8.520244 9.643288 48 H 7.117243 9.915330 12.429094 6.252214 8.164982 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687227 12.670882 0.000000 10 C 3.232172 2.974924 4.500667 10.387167 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431967 1.547241 13 C 4.673630 3.425575 4.414786 11.831374 1.535104 14 C 3.026743 5.382884 7.028793 10.102136 2.553499 15 C 1.298708 4.886914 6.494042 8.872419 2.558435 16 C 5.522934 4.316391 4.697882 12.930304 2.577881 17 C 5.502527 3.707320 4.733082 12.227377 2.548493 18 C 1.377410 5.985784 7.750073 6.865667 4.442678 19 C 6.853700 5.239609 5.250770 14.227874 3.868017 20 C 6.837827 4.736626 5.279763 13.581411 3.844575 21 C 6.050866 2.198907 1.324127 12.266725 3.605852 22 C 2.315013 6.473067 7.942385 7.775020 4.817372 23 C 7.398134 5.389908 5.500538 14.501206 4.333159 24 C 2.454107 6.699945 8.594402 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718755 4.127126 26 C 3.744472 7.867255 9.648231 4.833093 6.837170 27 C 2.830263 6.519981 8.595198 4.834194 5.618907 28 C 4.879039 8.727473 10.574351 3.510996 7.937366 29 C 4.215603 7.530039 9.619179 3.511841 6.911009 30 C 5.072752 8.581201 10.565701 2.592061 7.974750 31 C 6.467489 9.712994 11.701939 1.163303 9.292477 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959005 2.733402 4.160835 9.456404 2.160460 34 H 4.064227 3.303346 3.920077 11.116369 2.194224 35 H 2.798589 5.290656 7.175677 9.320288 2.832340 36 H 4.064583 5.509798 6.985933 11.067868 2.767950 37 H 3.259605 6.386872 7.987787 10.143525 3.502252 38 H 3.787304 1.919167 4.053384 9.723021 1.934201 39 H 5.276735 3.551238 4.963416 11.527744 2.709451 40 H 7.584708 6.076563 5.807844 15.066012 4.730802 41 H 7.580106 5.311262 5.864851 13.992356 4.714054 42 H 6.404371 3.228132 2.152663 12.874610 4.015817 43 H 3.358992 7.333575 8.684881 7.746744 5.836995 44 H 7.093866 2.103204 2.150176 11.876345 4.960919 45 H 4.108612 8.268929 9.891159 5.633876 7.126050 46 H 2.449201 5.792082 7.950314 5.653489 4.842499 47 H 5.845614 9.669679 11.438363 3.493412 8.914278 48 H 4.844467 7.677755 9.827995 3.495098 7.240479 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451845 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451855 4.839289 5.828563 20 C 4.747304 4.805848 2.442662 4.686888 6.174394 21 C 4.909165 2.534299 3.632315 6.128107 5.437431 22 C 3.914456 4.586226 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573363 7.050611 5.333495 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172380 6.703803 8.343271 6.612466 4.731475 27 C 5.222221 5.834029 7.068978 5.375122 4.122398 28 C 7.364119 7.833541 9.448044 7.687355 5.979004 29 C 6.584772 7.100630 8.339035 6.647909 5.508027 30 C 7.546805 8.012316 9.451807 7.708002 6.309100 31 C 8.921244 9.334587 10.751228 9.014037 7.719611 32 H 1.094241 2.816709 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129729 35 H 2.166750 4.187727 3.544568 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763580 3.871651 2.130677 3.648698 4.949808 40 H 5.148918 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394949 7.032607 42 H 5.102081 2.874217 3.940814 6.407420 5.623994 43 H 4.948575 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359819 6.873564 8.608883 6.922686 4.862768 46 H 4.569126 5.243182 6.226833 4.610571 3.714440 47 H 8.303685 8.731701 10.430347 8.664080 6.875782 48 H 7.047570 7.537434 8.590373 6.974424 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824827 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159451 2.425487 0.000000 21 C 3.777039 4.309821 6.823142 4.539402 4.998123 22 C 6.662068 7.301169 1.373723 8.014512 8.566755 23 C 2.368814 2.386404 8.653965 1.387172 1.386311 24 C 7.921369 7.806373 1.470258 9.272540 9.174830 25 C 4.909013 4.344960 7.247170 5.582476 5.079245 26 C 9.131684 9.162801 2.511225 10.497573 10.528371 27 C 8.125570 7.591344 2.482171 9.426566 8.962042 28 C 10.328418 10.158294 3.780536 11.686697 11.536702 29 C 9.446769 8.760176 3.762194 10.730752 10.120525 30 C 10.475696 9.983810 4.273635 11.798667 11.357596 31 C 11.821385 11.201798 5.702373 13.129901 12.565839 32 H 2.737750 3.855377 4.307987 3.968569 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749543 34 H 2.893114 4.123379 4.791476 4.169901 5.118118 35 H 4.555165 3.846194 4.095796 5.573913 4.995637 36 H 3.354997 3.006757 5.346972 4.136712 3.847505 37 H 4.532972 4.634489 4.297234 5.494607 5.578275 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165833 8.928696 3.401393 1.084146 42 H 3.709086 4.802748 7.097824 4.399690 5.370540 43 H 7.580687 8.340836 2.220199 8.922210 9.592992 44 H 5.795696 4.895661 7.950368 6.365757 5.536675 45 H 9.252866 9.552695 2.745429 10.621705 10.892866 46 H 7.366155 6.634760 2.669534 8.621619 7.993162 47 H 11.258000 11.186927 4.656070 12.625314 12.564319 48 H 9.788206 8.844345 4.629661 11.017189 10.171106 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 5.076293 8.854082 0.000000 24 C 7.812905 2.538933 9.809068 0.000000 25 C 2.090476 7.665115 5.632908 7.936443 0.000000 26 C 8.854164 3.027681 11.109461 1.403571 9.051391 27 C 7.977870 3.776789 9.771461 1.403093 7.746533 28 C 9.890408 4.411200 12.214860 2.425722 9.873909 29 C 9.111276 4.959017 11.006270 2.426446 8.687970 30 C 10.011949 5.219547 12.173840 2.803580 9.712891 31 C 11.236817 6.624657 13.444645 4.232337 10.787657 32 H 4.950062 4.212256 4.841754 5.688401 6.038216 33 H 3.199774 3.826417 6.132547 4.651839 3.870960 34 H 2.647395 4.612499 5.109530 6.054392 4.137541 35 H 6.407853 4.868181 5.731297 4.899208 6.525042 36 H 6.153340 5.780612 4.319318 6.397739 6.581119 37 H 7.009287 4.632292 5.934584 5.357811 7.592441 38 H 3.677856 5.671851 5.127316 5.626447 3.140400 39 H 4.690076 7.285651 3.373301 7.430870 4.281886 40 H 5.052407 8.513986 2.162603 9.986606 6.332229 41 H 5.781125 9.439606 2.145291 9.847981 5.544022 42 H 1.081150 6.945824 5.172675 8.202894 3.150063 43 H 7.615152 1.080629 9.825364 2.948838 8.472394 44 H 3.136140 8.483323 6.223775 8.498371 1.081456 45 H 9.006018 2.731114 11.351995 2.165335 9.430497 46 H 7.377095 4.041455 8.868281 2.147004 7.039427 47 H 10.741335 5.070966 13.204124 3.408790 10.785322 48 H 9.438639 5.900823 11.160639 3.409767 8.788948 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077180 7.520991 8.393964 33 H 5.726937 4.968743 6.830311 6.206169 7.042090 34 H 7.078024 6.518579 8.298446 7.825349 8.634197 35 H 6.239138 4.685565 7.179495 5.872985 7.027567 36 H 7.693908 6.363925 8.753226 7.604946 8.719589 37 H 6.520948 5.546277 7.618145 6.798628 7.744317 38 H 6.947257 5.287077 7.803152 6.362806 7.553242 39 H 8.816964 7.036605 9.704626 8.113020 9.396316 40 H 11.152720 10.249098 12.390750 11.580711 12.592614 41 H 11.227073 9.504559 12.162629 10.585339 11.875636 42 H 9.175518 8.528796 10.292051 9.718041 10.544335 43 H 2.920390 4.323112 4.256626 5.323685 5.300927 44 H 9.611948 8.158305 10.322209 8.977830 10.035283 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359719 3.254420 0.000000 34 H 9.995489 2.607708 1.779207 0.000000 35 H 8.269375 3.059453 4.260705 4.746758 0.000000 36 H 9.998985 2.497796 4.715415 4.528803 1.776171 37 H 9.053540 2.474964 4.853548 4.877972 1.774253 38 H 8.720698 4.034410 2.598004 3.460426 3.488484 39 H 10.545582 4.314897 4.529922 4.582021 3.542635 40 H 13.950588 4.493969 6.149611 4.651046 6.443966 41 H 13.021032 5.801972 6.602777 6.117936 5.556872 42 H 11.815329 4.914416 3.582833 2.547754 6.843738 43 H 6.635423 5.144820 4.667959 5.394810 5.924298 44 H 11.012732 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841906 5.914039 7.086232 6.709201 46 H 4.597525 5.574539 4.499248 6.023861 3.819687 47 H 2.675550 8.954856 7.709805 9.131261 8.201727 48 H 2.676028 8.049930 6.707723 8.356716 6.084925 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939752 6.139085 6.057678 4.950980 0.000000 41 H 4.517945 6.285417 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358829 4.694181 43 H 6.815409 5.592007 6.667454 8.346792 9.353491 44 H 7.264908 8.338174 3.664634 4.667074 7.150659 45 H 8.008628 6.741280 7.464044 9.318913 11.187823 46 H 5.527988 4.924996 4.392390 6.023736 9.496633 47 H 9.741268 8.536204 8.827658 10.760013 13.291298 48 H 7.847366 7.205708 6.459258 8.091232 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610280 0.000000 44 H 5.812579 4.167134 9.292791 0.000000 45 H 11.663414 9.204606 2.256699 10.073677 0.000000 46 H 8.488623 7.991745 4.794797 7.426528 4.297770 47 H 13.212227 11.095387 4.704872 11.240386 2.452715 48 H 10.531452 10.134412 6.345756 8.960400 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798172087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1675 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000539 -0.000003101 -0.000002069 2 9 0.000000372 -0.000002187 -0.000000581 3 9 -0.000000369 0.000001465 0.000000238 4 8 -0.000000282 0.000001471 0.000000637 5 7 0.000000049 -0.000001061 0.000003210 6 7 0.000000170 -0.000000242 -0.000001402 7 7 -0.000000121 0.000000273 0.000003778 8 7 0.000000134 -0.000001054 0.000005301 9 7 -0.000000329 0.000002234 -0.000000596 10 6 -0.000000108 0.000000046 0.000000187 11 6 0.000000032 -0.000000323 -0.000001582 12 6 0.000000182 -0.000001251 0.000001354 13 6 -0.000000218 0.000000432 0.000000146 14 6 -0.000000120 0.000001047 -0.000002751 15 6 0.000000315 -0.000001066 -0.000001639 16 6 0.000000262 -0.000000669 -0.000000157 17 6 -0.000000221 0.000001977 0.000000729 18 6 0.000000139 -0.000001203 -0.000001732 19 6 0.000000179 -0.000000400 0.000000022 20 6 -0.000000383 0.000002386 0.000000487 21 6 0.000000311 -0.000001703 0.000003786 22 6 0.000000581 -0.000002785 -0.000001999 23 6 -0.000000264 0.000001146 0.000000213 24 6 0.000000102 -0.000000512 -0.000001412 25 6 -0.000000396 0.000000553 0.000005222 26 6 0.000000290 -0.000001378 -0.000001675 27 6 -0.000000152 0.000001100 -0.000000933 28 6 0.000000194 -0.000000653 -0.000001548 29 6 -0.000000232 0.000001795 -0.000000649 30 6 -0.000000095 0.000000931 -0.000001005 31 6 -0.000000467 0.000001561 -0.000000658 32 1 0.000000294 -0.000001293 -0.000001983 33 1 0.000000228 -0.000001422 0.000001420 34 1 0.000000420 -0.000002384 0.000000947 35 1 -0.000000298 0.000001999 -0.000002379 36 1 -0.000000190 0.000001550 -0.000002719 37 1 -0.000000022 0.000000683 -0.000003975 38 1 -0.000000294 0.000001525 0.000001787 39 1 -0.000000552 0.000002900 0.000000785 40 1 0.000000210 -0.000001335 -0.000000380 41 1 -0.000000671 0.000003555 0.000000808 42 1 0.000000451 -0.000002863 0.000003554 43 1 0.000000733 -0.000003765 -0.000002140 44 1 -0.000000350 0.000001218 0.000006064 45 1 0.000000508 -0.000002623 -0.000002033 46 1 -0.000000286 0.000001771 -0.000000698 47 1 0.000000266 -0.000001379 -0.000001668 48 1 -0.000000538 0.000003032 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001650 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 0.000000037 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= -2.73D-11 DEPred=-3.59D-12 R= 7.60D+00 Trust test= 7.60D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.05708321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78053 0.21947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 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0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 -0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 -0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 -0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 -0.00000 0.00000 0.00000 2.09519 A54 1.92737 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-0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.374960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716884 2.570082 2 9 0 -3.569142 -1.124036 1.740379 3 9 0 -7.011477 -1.113606 -1.428636 4 8 0 -0.871650 0.275427 -1.264323 5 7 0 -2.122060 2.042589 0.714914 6 7 0 1.547884 -1.021103 0.236555 7 7 0 -1.813695 2.737679 -0.402175 8 7 0 -3.474232 3.765186 0.724577 9 7 0 8.648122 0.957623 -1.666370 10 6 0 -1.559276 -0.214791 -0.140721 11 6 0 -0.888226 -1.566562 0.262685 12 6 0 -1.431724 0.804095 1.016672 13 6 0 -3.037259 -0.461103 -0.474548 14 6 0 -0.806526 -2.523771 -0.929607 15 6 0 0.476513 -1.386720 0.873053 16 6 0 -3.968857 -0.899535 0.467977 17 6 0 -3.518355 -0.256812 -1.770156 18 6 0 2.650205 -0.972069 1.061021 19 6 0 -5.304777 -1.125907 0.179661 20 6 0 -4.850680 -0.470469 -2.111012 21 6 0 -3.113217 2.666955 1.370233 22 6 0 2.403007 -1.318242 2.367226 23 6 0 -5.723125 -0.901920 -1.123820 24 6 0 3.945437 -0.566071 0.496043 25 6 0 -2.654849 3.758618 -0.352631 26 6 0 5.122851 -0.581272 1.259899 27 6 0 4.015299 -0.150090 -0.842146 28 6 0 6.332351 -0.190472 0.709797 29 6 0 5.219911 0.242441 -1.403869 30 6 0 6.388322 0.225282 -0.629182 31 6 0 7.633868 0.628849 -1.201105 32 1 0 -1.530543 -2.010855 1.029103 33 1 0 -0.372751 1.027412 1.169499 34 1 0 -1.852046 0.410584 1.942020 35 1 0 -0.151252 -2.114475 -1.699830 36 1 0 -1.797566 -2.688157 -1.360238 37 1 0 -0.407135 -3.489002 -0.607504 38 1 0 -1.065082 1.231396 -1.326236 39 1 0 -2.813443 0.072251 -2.525212 40 1 0 -5.990430 -1.464566 0.947128 41 1 0 -5.210739 -0.308489 -3.120712 42 1 0 -3.527636 2.296592 2.297581 43 1 0 3.086168 -1.357588 3.203588 44 1 0 -2.668022 4.520415 -1.120121 45 1 0 5.101855 -0.905971 2.294887 46 1 0 3.106810 -0.138563 -1.433612 47 1 0 7.236286 -0.207060 1.309224 48 1 0 5.262404 0.563583 -2.439258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334421 8.720326 3.128542 4.804532 7 N 5.937200 4.752366 6.550035 2.773703 1.351343 8 N 7.162662 4.994533 6.399300 4.786185 2.189932 9 N 9.353058 12.853046 15.797771 9.552649 11.083523 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678131 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089025 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024675 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258187 9.978303 4.400788 5.655304 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836208 6.109235 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143084 5.873801 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637316 11.138139 5.197243 6.608141 25 C 7.079326 5.390449 6.623939 4.017910 2.090042 26 C 4.703975 8.722167 12.439997 6.560463 7.724661 27 C 4.975926 8.071044 11.084319 4.923573 6.700705 28 C 6.078850 9.998660 13.545583 7.484106 8.744349 29 C 6.293703 9.434035 12.306353 6.093249 7.850752 30 C 6.767359 10.324077 13.490232 7.287875 8.805441 31 C 8.192128 11.714623 14.750392 8.513093 10.042307 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279257 3.895067 7.443584 2.595742 2.072996 34 H 3.419298 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938153 2.533826 5.195792 36 H 4.783435 3.898562 5.446904 3.106341 5.176052 37 H 3.817929 4.593899 7.066406 3.849430 5.940391 38 H 5.212335 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457063 42 H 5.872055 3.465962 6.136065 4.881242 2.131899 43 H 2.446991 6.818261 11.112132 6.188158 6.699279 44 H 8.012793 6.391737 7.120603 4.611688 3.131302 45 H 4.435236 8.691445 12.674405 7.053116 7.960858 46 H 4.906615 7.457461 10.165160 4.003523 6.059263 47 H 6.777927 10.852835 14.536728 8.520245 9.643276 48 H 7.117243 9.915323 12.429098 6.252210 8.164959 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687208 12.670853 0.000000 10 C 3.232169 2.974923 4.500669 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580223 2.428534 3.609047 10.431950 1.547241 13 C 4.673629 3.425574 4.414789 11.831372 1.535104 14 C 3.026746 5.382883 7.028795 10.102143 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522931 4.316390 4.697885 12.930299 2.577881 17 C 5.502528 3.707319 4.733086 12.227379 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227871 3.868017 20 C 6.837828 4.736625 5.279767 13.581414 3.844575 21 C 6.050856 2.198907 1.324127 12.266698 3.605853 22 C 2.315013 6.473071 7.942384 7.775020 4.817373 23 C 7.398135 5.389907 5.500542 14.501207 4.333159 24 C 2.454107 6.699937 8.594388 5.395640 5.552542 25 C 6.391857 1.323749 1.353444 11.718731 4.127126 26 C 3.744472 7.867248 9.648218 4.833093 6.837168 27 C 2.830264 6.519965 8.595178 4.834193 5.618902 28 C 4.879039 8.727463 10.574333 3.510996 7.937363 29 C 4.215603 7.530021 9.619155 3.511841 6.911004 30 C 5.072752 8.581186 10.565678 2.592061 7.974745 31 C 6.467489 9.712976 11.701913 1.163303 9.292472 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958993 2.733403 4.160834 9.456384 2.160460 34 H 4.064218 3.303346 3.920077 11.116351 2.194224 35 H 2.798592 5.290655 7.175679 9.320295 2.832340 36 H 4.064586 5.509796 6.985936 11.067874 2.767949 37 H 3.259611 6.386871 7.987788 10.143537 3.502252 38 H 3.787303 1.919166 4.053385 9.723013 1.934201 39 H 5.276737 3.551238 4.963420 11.527747 2.709451 40 H 7.584706 6.076562 5.807847 15.066008 4.730802 41 H 7.580108 5.311261 5.864856 13.992361 4.714054 42 H 6.404361 3.228132 2.152663 12.874581 4.015819 43 H 3.358992 7.333580 8.684881 7.746743 5.836997 44 H 7.093860 2.103204 2.150176 11.876321 4.960919 45 H 4.108612 8.268927 9.891150 5.633876 7.126049 46 H 2.449201 5.792064 7.950293 5.653489 4.842493 47 H 5.845614 9.669671 11.438346 3.493412 8.914276 48 H 4.844467 7.677732 9.827966 3.495098 7.240473 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586226 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941632 5.573353 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172380 6.703794 8.343269 6.612469 4.731474 27 C 5.222222 5.834015 7.068976 5.375128 4.122398 28 C 7.364120 7.833530 9.448042 7.687359 5.979004 29 C 6.584773 7.100614 8.339033 6.647916 5.508027 30 C 7.546806 8.012301 9.451804 7.708008 6.309100 31 C 8.921244 9.334571 10.751225 9.014044 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129725 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948575 5.465055 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359819 6.873559 8.608882 6.922687 4.862768 46 H 4.569127 5.243166 6.226831 4.610579 3.714440 47 H 8.303685 8.731691 10.430346 8.664083 6.875782 48 H 7.047571 7.537416 8.590371 6.974433 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824828 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823133 4.539406 4.998127 22 C 6.662065 7.301170 1.373723 8.014509 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806374 1.470258 9.272538 9.174832 25 C 4.909013 4.344962 7.247166 5.582476 5.079247 26 C 9.131680 9.162802 2.511225 10.497569 10.528373 27 C 8.125567 7.591346 2.482171 9.426564 8.962045 28 C 10.328414 10.158296 3.780535 11.686694 11.536704 29 C 9.446765 8.760177 3.762194 10.730750 10.120528 30 C 10.475692 9.983811 4.273634 11.798665 11.357599 31 C 11.821380 11.201799 5.702373 13.129898 12.565842 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492842 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791467 4.169900 5.118118 35 H 4.555170 3.846198 4.095797 5.573918 4.995643 36 H 3.355003 3.006757 5.346973 4.136718 3.847507 37 H 4.532974 4.634490 4.297238 5.494610 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709091 4.802753 7.097813 4.399695 5.370546 43 H 7.580683 8.340837 2.220199 8.922206 9.592993 44 H 5.795696 4.895662 7.950364 6.365757 5.536676 45 H 9.252862 9.552696 2.745429 10.621701 10.892867 46 H 7.366152 6.634762 2.669534 8.621618 7.993165 47 H 11.257995 11.186928 4.656070 12.625310 12.564320 48 H 9.788202 8.844347 4.629661 11.017187 10.171109 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076297 8.854080 0.000000 24 C 7.812890 2.538933 9.809068 0.000000 25 C 2.090476 7.665118 5.632909 7.936432 0.000000 26 C 8.854150 3.027681 11.109461 1.403571 9.051382 27 C 7.977850 3.776789 9.771463 1.403093 7.746515 28 C 9.890390 4.411200 12.214860 2.425722 9.873896 29 C 9.111253 4.959016 11.006272 2.426446 8.687948 30 C 10.011926 5.219547 12.173840 2.803580 9.712872 31 C 11.236792 6.624656 13.444645 4.232337 10.787635 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826418 6.132547 4.651826 3.870961 34 H 2.647395 4.612495 5.109530 6.054379 4.137541 35 H 6.407855 4.868180 5.731304 4.899211 6.525042 36 H 6.153344 5.780611 4.319323 6.397742 6.581118 37 H 7.009289 4.632290 5.934587 5.357818 7.592441 38 H 3.677857 5.671856 5.127316 5.626445 3.140401 39 H 4.690080 7.285654 3.373301 7.430873 4.281888 40 H 5.052410 8.513981 2.162603 9.986602 6.332229 41 H 5.781129 9.439607 2.145292 9.847985 5.544024 42 H 1.081150 6.945819 5.172681 8.202877 3.150063 43 H 7.615150 1.080629 9.825362 2.948838 8.472399 44 H 3.136140 8.483326 6.223775 8.498362 1.081456 45 H 9.006008 2.731114 11.351993 2.165336 9.430493 46 H 7.377074 4.041455 8.868283 2.147004 7.039408 47 H 10.741317 5.070965 13.204123 3.408790 10.785310 48 H 9.438613 5.900823 11.160641 3.409767 8.788922 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141692 8.077181 7.520992 8.393964 33 H 5.726926 4.968723 6.830297 6.206148 7.042072 34 H 7.078012 6.518563 8.298433 7.825332 8.634181 35 H 6.239140 4.685572 7.179498 5.872992 7.027573 36 H 7.693910 6.363930 8.753229 7.604952 8.719595 37 H 6.520953 5.546288 7.618153 6.798640 7.744327 38 H 6.947257 5.287071 7.803150 6.362797 7.553236 39 H 8.816967 7.036608 9.704630 8.113023 9.396319 40 H 11.152715 10.249096 12.390745 11.580709 12.592611 41 H 11.227076 9.504563 12.162633 10.585345 11.875640 42 H 9.175501 8.528775 10.292030 9.718016 10.544311 43 H 2.920389 4.323112 4.256625 5.323685 5.300927 44 H 9.611940 8.158288 10.322197 8.977809 10.035265 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359700 3.254422 0.000000 34 H 9.995471 2.607710 1.779207 0.000000 35 H 8.269381 3.059453 4.260701 4.746757 0.000000 36 H 9.998991 2.497797 4.715414 4.528805 1.776171 37 H 9.053551 2.474964 4.853547 4.877972 1.774253 38 H 8.720691 4.034410 2.598004 3.460426 3.488483 39 H 10.545585 4.314894 4.529923 4.582021 3.542638 40 H 13.950585 4.493968 6.149611 4.651046 6.443972 41 H 13.021038 5.801969 6.602777 6.117936 5.556878 42 H 11.815302 4.914419 3.582832 2.547754 6.843740 43 H 6.635423 5.144819 4.667962 5.394807 5.924296 44 H 11.012710 6.969254 4.765679 5.189724 7.119829 45 H 4.581346 6.841906 5.914033 7.086224 6.709201 46 H 4.597525 5.574539 4.499227 6.023845 3.819696 47 H 2.675549 8.954856 7.709793 9.131248 8.201730 48 H 2.676028 8.049931 6.707700 8.356698 6.084934 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939760 6.139089 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694186 43 H 6.815408 5.592005 6.667460 8.346796 9.353486 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008629 6.741283 7.464046 9.318917 11.187818 46 H 5.527995 4.925008 4.392380 6.023739 9.496631 47 H 9.741271 8.536210 8.827656 10.760017 13.291293 48 H 7.847374 7.205722 6.459247 8.091235 11.925069 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610275 0.000000 44 H 5.812580 4.167134 9.292797 0.000000 45 H 11.663416 9.204593 2.256698 10.073675 0.000000 46 H 8.488628 7.991724 4.794797 7.426509 4.297770 47 H 13.212231 11.095366 4.704871 11.240376 2.452715 48 H 10.531458 10.134385 6.345756 8.960373 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800392092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000513 -0.000003109 -0.000001989 2 9 0.000000354 -0.000002198 -0.000000590 3 9 -0.000000356 0.000001460 0.000000227 4 8 -0.000000255 0.000001458 0.000000635 5 7 0.000000022 -0.000001007 0.000003127 6 7 0.000000146 -0.000000297 -0.000001290 7 7 -0.000000030 0.000000316 0.000003765 8 7 0.000000149 -0.000001093 0.000005263 9 7 -0.000000365 0.000002214 -0.000000583 10 6 -0.000000107 0.000000097 0.000000143 11 6 0.000000064 -0.000000387 -0.000001564 12 6 0.000000195 -0.000001243 0.000001332 13 6 -0.000000205 0.000000427 0.000000179 14 6 -0.000000132 0.000001066 -0.000002745 15 6 0.000000353 -0.000000984 -0.000001788 16 6 0.000000307 -0.000000662 -0.000000099 17 6 -0.000000258 0.000001982 0.000000675 18 6 0.000000160 -0.000001198 -0.000001813 19 6 0.000000122 -0.000000413 -0.000000021 20 6 -0.000000369 0.000002391 0.000000485 21 6 0.000000250 -0.000001678 0.000003829 22 6 0.000000603 -0.000002746 -0.000002013 23 6 -0.000000232 0.000001147 0.000000233 24 6 0.000000086 -0.000000510 -0.000001386 25 6 -0.000000418 0.000000505 0.000005277 26 6 0.000000230 -0.000001382 -0.000001681 27 6 -0.000000170 0.000001080 -0.000000872 28 6 0.000000170 -0.000000690 -0.000001450 29 6 -0.000000330 0.000001787 -0.000000697 30 6 -0.000000143 0.000000908 -0.000000997 31 6 -0.000000264 0.000001632 -0.000000751 32 1 0.000000283 -0.000001304 -0.000001969 33 1 0.000000235 -0.000001437 0.000001416 34 1 0.000000400 -0.000002395 0.000000990 35 1 -0.000000295 0.000002000 -0.000002385 36 1 -0.000000197 0.000001548 -0.000002721 37 1 -0.000000023 0.000000689 -0.000003976 38 1 -0.000000316 0.000001519 0.000001793 39 1 -0.000000558 0.000002916 0.000000782 40 1 0.000000222 -0.000001341 -0.000000375 41 1 -0.000000667 0.000003553 0.000000830 42 1 0.000000425 -0.000002880 0.000003582 43 1 0.000000725 -0.000003765 -0.000002136 44 1 -0.000000337 0.000001212 0.000006070 45 1 0.000000519 -0.000002612 -0.000002045 46 1 -0.000000276 0.000001772 -0.000000706 47 1 0.000000294 -0.000001378 -0.000001659 48 1 -0.000000523 0.000003030 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001649 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 0.000000034 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= 4.09D-12 DEPred=-1.37D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.44628193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259587D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 -0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 0.00000 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3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.025614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716850 2.570083 2 9 0 -3.569147 -1.124062 1.740365 3 9 0 -7.011466 -1.113616 -1.428668 4 8 0 -0.871650 0.275458 -1.264305 5 7 0 -2.122083 2.042587 0.714946 6 7 0 1.547891 -1.021096 0.236550 7 7 0 -1.813714 2.737697 -0.402130 8 7 0 -3.474276 3.765169 0.724618 9 7 0 8.648145 0.957549 -1.666397 10 6 0 -1.559278 -0.214778 -0.140713 11 6 0 -0.888221 -1.566549 0.262680 12 6 0 -1.431739 0.804095 1.016692 13 6 0 -3.037258 -0.461096 -0.474550 14 6 0 -0.806516 -2.523746 -0.929620 15 6 0 0.476518 -1.386704 0.873050 16 6 0 -3.968857 -0.899548 0.467964 17 6 0 -3.518349 -0.256791 -1.770158 18 6 0 2.650210 -0.972054 1.061018 19 6 0 -5.304774 -1.125926 0.179638 20 6 0 -4.850670 -0.470453 -2.111024 21 6 0 -3.113255 2.666934 1.370262 22 6 0 2.403007 -1.318213 2.367226 23 6 0 -5.723117 -0.901924 -1.123842 24 6 0 3.945444 -0.566070 0.496037 25 6 0 -2.654880 3.758625 -0.352582 26 6 0 5.122846 -0.581200 1.259914 27 6 0 4.015323 -0.150175 -0.842178 28 6 0 6.332349 -0.190419 0.709807 29 6 0 5.219939 0.242336 -1.403907 30 6 0 6.388337 0.225246 -0.629199 31 6 0 7.633888 0.628793 -1.201127 32 1 0 -1.530535 -2.010852 1.029094 33 1 0 -0.372770 1.027419 1.169528 34 1 0 -1.852063 0.410571 1.942035 35 1 0 -0.151246 -2.114440 -1.699841 36 1 0 -1.797555 -2.688136 -1.360251 37 1 0 -0.407117 -3.488977 -0.607527 38 1 0 -1.065087 1.231427 -1.326209 39 1 0 -2.813435 0.072287 -2.525206 40 1 0 -5.990428 -1.464600 0.947098 41 1 0 -5.210725 -0.308463 -3.120723 42 1 0 -3.527680 2.296553 2.297600 43 1 0 3.086168 -1.357557 3.203590 44 1 0 -2.668053 4.520433 -1.120061 45 1 0 5.101836 -0.905824 2.294927 46 1 0 3.106845 -0.138702 -1.433661 47 1 0 7.236274 -0.206951 1.309252 48 1 0 5.262445 0.563409 -2.439316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615388 4.273546 6.297134 0.000000 5 N 5.081750 3.629483 6.201836 2.933218 0.000000 6 N 2.562414 5.334429 8.720327 3.128545 4.804553 7 N 5.937174 4.752369 6.550040 2.773707 1.351343 8 N 7.162639 4.994529 6.399289 4.786184 2.189932 9 N 9.353060 12.853068 15.797774 9.552665 11.083588 10 C 3.864936 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678110 2.968165 6.386764 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419935 2.919054 14 C 3.914328 4.089018 6.382705 2.819894 5.028590 15 C 1.750357 4.145916 7.838519 3.024670 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260102 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258196 9.978304 4.400785 5.655317 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965101 3.836204 6.109224 4.205341 1.342262 22 C 1.712383 6.008101 10.152979 5.143072 5.873794 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637329 11.138141 5.197246 6.608170 25 C 7.079301 5.390449 6.623937 4.017911 2.090042 26 C 4.703976 8.722171 12.439995 6.560451 7.724652 27 C 4.975927 8.071070 11.084326 4.923602 6.700791 28 C 6.078851 9.998668 13.545581 7.484100 8.744356 29 C 6.293704 9.434062 12.306360 6.093278 7.850843 30 C 6.767360 10.324096 13.490235 7.287887 8.805493 31 C 8.192129 11.714643 14.750395 8.513108 10.042367 32 H 2.768078 2.334147 6.073404 3.304698 4.108405 33 H 3.279229 3.895068 7.443584 2.595741 2.072995 34 H 3.419280 2.311741 6.348561 3.355605 2.059644 35 H 4.382088 4.949537 6.938142 2.533828 5.195794 36 H 4.783443 3.898549 5.446895 3.106348 5.176051 37 H 3.817948 4.593893 7.066402 3.849432 5.940391 38 H 5.212315 4.606790 6.392898 0.977305 2.437527 39 H 6.470052 4.494158 4.498025 2.324152 3.854690 40 H 6.937728 2.570573 2.609591 5.841233 5.226696 41 H 8.360618 5.195206 2.598845 4.755505 5.457060 42 H 5.872037 3.465954 6.136048 4.881239 2.131899 43 H 2.446990 6.818266 11.112134 6.188145 6.699269 44 H 8.012767 6.391739 7.120603 4.611689 3.131302 45 H 4.435236 8.691439 12.674401 7.053091 7.960809 46 H 4.906617 7.457496 10.165171 4.003577 6.059392 47 H 6.777927 10.852837 14.536724 8.520231 9.643261 48 H 7.117244 9.915357 12.429108 6.252254 8.165084 6 7 8 9 10 6 N 0.000000 7 N 5.082993 0.000000 8 N 6.954760 2.254490 0.000000 9 N 7.612480 10.687272 12.670941 0.000000 10 C 3.232178 2.974926 4.500666 10.387182 0.000000 11 C 2.496566 4.452532 5.943760 10.051601 1.562155 12 C 3.580243 2.428534 3.609047 10.431998 1.547242 13 C 4.673633 3.425577 4.414782 11.831386 1.535104 14 C 3.026738 5.382887 7.028791 10.102122 2.553499 15 C 1.298708 4.886914 6.494043 8.872418 2.558435 16 C 5.522937 4.316393 4.697878 12.930315 2.577880 17 C 5.502529 3.707322 4.733076 12.227385 2.548493 18 C 1.377410 5.985789 7.750082 6.865667 4.442680 19 C 6.853703 5.239612 5.250765 14.227883 3.868017 20 C 6.837828 4.736628 5.279755 13.581417 3.844575 21 C 6.050879 2.198907 1.324127 12.266777 3.605850 22 C 2.315013 6.473057 7.942379 7.775021 4.817368 23 C 7.398136 5.389911 5.500532 14.501213 4.333159 24 C 2.454107 6.699961 8.594424 5.395640 5.552551 25 C 6.391877 1.323749 1.353444 11.718810 4.127126 26 C 3.744474 7.867231 9.648210 4.833093 6.837163 27 C 2.830261 6.520055 8.595281 4.834194 5.618933 28 C 4.879040 8.727463 10.574345 3.510996 7.937364 29 C 4.215602 7.530116 9.619269 3.511841 6.911034 30 C 5.072752 8.581236 10.565747 2.592061 7.974762 31 C 6.467488 9.713035 11.701993 1.163303 9.292491 32 H 3.329332 4.967626 6.101906 10.939955 2.143632 33 H 2.959020 2.733401 4.160836 9.456440 2.160460 34 H 4.064238 3.303346 3.920077 11.116399 2.194225 35 H 2.798585 5.290660 7.175676 9.320274 2.832340 36 H 4.064579 5.509802 6.985930 11.067854 2.767950 37 H 3.259596 6.386875 7.987785 10.143499 3.502252 38 H 3.787311 1.919170 4.053385 9.723046 1.934201 39 H 5.276737 3.551239 4.963410 11.527752 2.709451 40 H 7.584710 6.076566 5.807840 15.066021 4.730801 41 H 7.580107 5.311264 5.864843 13.992360 4.714054 42 H 6.404385 3.228132 2.152663 12.874662 4.015814 43 H 3.358992 7.333564 8.684874 7.746747 5.836991 44 H 7.093878 2.103204 2.150176 11.876403 4.960920 45 H 4.108617 8.268869 9.891094 5.633875 7.126032 46 H 2.449196 5.792203 7.950442 5.653489 4.842541 47 H 5.845616 9.669646 11.438331 3.493412 8.914269 48 H 4.844464 7.677869 9.828124 3.495099 7.240515 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072104 0.000000 15 C 1.505791 2.908897 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819904 4.490298 17 C 3.572880 3.639499 1.397064 3.633129 4.921606 18 C 3.675766 4.451851 5.913234 4.280109 2.220856 19 C 4.439255 4.407498 2.451854 4.839285 5.828564 20 C 4.747305 4.805847 2.442662 4.686888 6.174394 21 C 4.909164 2.534299 3.632310 6.128104 5.437432 22 C 3.914456 4.586220 6.197324 4.756421 2.438978 23 C 5.073499 5.090021 2.798169 5.180830 6.531314 24 C 4.941632 5.573378 7.050616 5.333490 3.584554 25 C 5.644210 3.478539 4.238766 6.574011 6.146726 26 C 6.172383 6.703789 8.343265 6.612478 4.731476 27 C 5.222219 5.834083 7.068997 5.375092 4.122397 28 C 7.364121 7.833537 9.448042 7.687361 5.979005 29 C 6.584770 7.100683 8.339054 6.647881 5.508026 30 C 7.546805 8.012342 9.451816 7.707990 6.309100 31 C 8.921244 9.334616 10.751238 9.014024 7.719610 32 H 1.094241 2.816708 2.633041 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576273 34 H 2.767350 1.089858 2.829200 4.236719 3.129731 35 H 2.166750 4.187728 3.544566 1.090940 2.746535 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703021 4.012902 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784900 3.750719 39 H 3.763582 3.871650 2.130677 3.648700 4.949807 40 H 5.148917 5.092491 3.427728 5.613984 6.467839 41 H 5.631540 5.712857 3.427753 5.394949 7.032607 42 H 5.102078 2.874217 3.940807 6.407415 5.623996 43 H 4.948574 5.465048 7.199215 5.796240 3.498934 44 H 6.490849 4.461541 5.036727 7.288487 6.982484 45 H 6.359824 6.873523 8.608870 6.922716 4.862772 46 H 4.569122 5.243267 6.226864 4.610519 3.714438 47 H 8.303688 8.731682 10.430340 8.664095 6.875783 48 H 7.047567 7.537508 8.590400 6.974381 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824827 0.000000 19 C 1.385299 2.783597 8.005140 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777034 4.309815 6.823151 4.539397 4.998116 22 C 6.662067 7.301166 1.373723 8.014512 8.566753 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921373 7.806375 1.470258 9.272544 9.174832 25 C 4.909012 4.344959 7.247177 5.582475 5.079244 26 C 9.131680 9.162795 2.511226 10.497570 10.528367 27 C 8.125587 7.591359 2.482171 9.426580 8.962053 28 C 10.328417 10.158291 3.780536 11.686696 11.536699 29 C 9.446786 8.760191 3.762194 10.730766 10.120536 30 C 10.475705 9.983816 4.273635 11.798675 11.357600 31 C 11.821395 11.201805 5.702373 13.129909 12.565844 32 H 2.737751 3.855379 4.307986 3.968570 4.822496 33 H 4.139715 4.492841 3.626027 5.471877 5.749542 34 H 2.893115 4.123379 4.791482 4.169901 5.118118 35 H 4.555161 3.846191 4.095795 5.573908 4.995634 36 H 3.354992 3.006758 5.346970 4.136707 3.847505 37 H 4.532970 4.634490 4.297231 5.494604 5.578275 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618388 3.867643 2.148590 40 H 2.153045 3.866970 8.655415 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709079 4.802740 7.097834 4.399680 5.370530 43 H 7.580686 8.340832 2.220200 8.922210 9.592990 44 H 5.795696 4.895661 7.950373 6.365758 5.536675 45 H 9.252854 9.552683 2.745431 10.621696 10.892857 46 H 7.366181 6.634785 2.669534 8.621640 7.993180 47 H 11.257994 11.186919 4.656070 12.625309 12.564312 48 H 9.788230 8.844368 4.629661 11.017208 10.171123 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076286 8.854081 0.000000 24 C 7.812926 2.538933 9.809071 0.000000 25 C 2.090476 7.665107 5.632907 7.936462 0.000000 26 C 8.854146 3.027680 11.109458 1.403571 9.051367 27 C 7.977946 3.776791 9.771473 1.403093 7.746615 28 C 9.890404 4.411199 12.214858 2.425722 9.873900 29 C 9.111356 4.959018 11.006282 2.426447 8.688058 30 C 10.011989 5.219548 12.173845 2.803580 9.712933 31 C 11.236865 6.624657 13.444651 4.232337 10.787707 32 H 4.950059 4.212256 4.841756 5.688400 6.038216 33 H 3.199775 3.826409 6.132547 4.651857 3.870960 34 H 2.647395 4.612494 5.109531 6.054406 4.137541 35 H 6.407852 4.868185 5.731293 4.899203 6.525043 36 H 6.153336 5.780614 4.319315 6.397735 6.581120 37 H 7.009284 4.632297 5.934583 5.357801 7.592442 38 H 3.677856 5.671843 5.127317 5.626455 3.140402 39 H 4.690070 7.285647 3.373301 7.430872 4.281884 40 H 5.052402 8.513986 2.162603 9.986610 6.332229 41 H 5.781117 9.439603 2.145292 9.847982 5.544020 42 H 1.081150 6.945821 5.172665 8.202916 3.150063 43 H 7.615146 1.080629 9.825363 2.948839 8.472385 44 H 3.136139 8.483313 6.223776 8.498389 1.081456 45 H 9.005960 2.731111 11.351987 2.165336 9.430432 46 H 7.377209 4.041457 8.868299 2.147003 7.039557 47 H 10.741307 5.070964 13.204118 3.408790 10.785287 48 H 9.438752 5.900825 11.160656 3.409767 8.789079 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141687 8.077182 7.520987 8.393962 33 H 5.726920 4.968808 6.830306 6.206232 7.042121 34 H 7.078012 6.518627 8.298444 7.825397 8.634221 35 H 6.239152 4.685533 7.179503 5.872955 7.027556 36 H 7.693919 6.363898 8.753232 7.604919 8.719579 37 H 6.520966 5.546228 7.618153 6.798580 7.744296 38 H 6.947241 5.287124 7.803145 6.362853 7.553262 39 H 8.816957 7.036620 9.704622 8.113034 9.396321 40 H 11.152718 10.249111 12.390750 11.580725 12.592622 41 H 11.227068 9.504567 12.162626 10.585348 11.875639 42 H 9.175503 8.528868 10.292050 9.718117 10.544376 43 H 2.920387 4.323116 4.256625 5.323689 5.300930 44 H 9.611921 8.158389 10.322198 8.977922 10.035326 45 H 1.084930 3.404840 2.130391 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359753 3.254418 0.000000 34 H 9.995516 2.607706 1.779207 0.000000 35 H 8.269362 3.059453 4.260708 4.746759 0.000000 36 H 9.998972 2.497796 4.715416 4.528802 1.776171 37 H 9.053516 2.474964 4.853549 4.877972 1.774253 38 H 8.720721 4.034410 2.598004 3.460426 3.488485 39 H 10.545588 4.314899 4.529921 4.582021 3.542634 40 H 13.950597 4.493970 6.149612 4.651047 6.443961 41 H 13.021036 5.801975 6.602776 6.117936 5.556869 42 H 11.815376 4.914411 3.582835 2.547754 6.843735 43 H 6.635426 5.144819 4.667951 5.394805 5.924301 44 H 11.012784 6.969254 4.765678 5.189723 7.119831 45 H 4.581345 6.841913 5.913989 7.086194 6.709232 46 H 4.597525 5.574532 4.499350 6.023935 3.819627 47 H 2.675550 8.954858 7.709782 9.131244 8.201744 48 H 2.676029 8.049924 6.707809 8.356783 6.084878 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987561 4.819921 0.000000 39 H 3.163712 4.706428 2.416179 0.000000 40 H 4.939746 6.139082 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420307 7.186796 4.508974 5.358821 4.694173 43 H 6.815411 5.592012 6.667445 8.346788 9.353492 44 H 7.264910 8.338175 3.664636 4.667073 7.150660 45 H 8.008655 6.741327 7.464007 9.318900 11.187815 46 H 5.527942 4.924914 4.392473 6.023762 9.496652 47 H 9.741283 8.536227 8.827637 10.760004 13.291294 48 H 7.847326 7.205639 6.459328 8.091255 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243155 0.000000 43 H 10.485035 7.610277 0.000000 44 H 5.812578 4.167134 9.292780 0.000000 45 H 11.663406 9.204552 2.256691 10.073608 0.000000 46 H 8.488638 7.991852 4.794802 7.426663 4.297770 47 H 13.212221 11.095363 4.704869 11.240347 2.452713 48 H 10.531466 10.134518 6.345761 8.960539 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739710 0.0624627 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9793620600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3134 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000667 -0.000003028 -0.000002282 2 9 0.000000456 -0.000002216 -0.000000381 3 9 -0.000000148 0.000001497 0.000000302 4 8 -0.000000362 0.000001491 0.000000607 5 7 0.000000136 -0.000000851 0.000002872 6 7 0.000000090 -0.000000252 -0.000001562 7 7 -0.000000239 0.000000428 0.000003635 8 7 0.000000036 -0.000000879 0.000005361 9 7 -0.000000390 0.000002221 -0.000000570 10 6 0.000000121 0.000000069 0.000000196 11 6 0.000000107 -0.000000304 -0.000001559 12 6 0.000000192 -0.000001254 0.000001395 13 6 0.000000066 0.000000502 0.000000164 14 6 -0.000000109 0.000001049 -0.000002714 15 6 0.000000046 -0.000001161 -0.000001481 16 6 -0.000000128 -0.000000771 -0.000000091 17 6 -0.000000449 0.000001997 0.000000420 18 6 0.000000257 -0.000001202 -0.000001440 19 6 0.000000060 -0.000000366 -0.000000214 20 6 -0.000000554 0.000002305 0.000000664 21 6 0.000000133 -0.000001854 0.000004126 22 6 0.000000567 -0.000002846 -0.000001913 23 6 -0.000000167 0.000001172 0.000000203 24 6 0.000000185 -0.000000497 -0.000001407 25 6 -0.000000019 0.000000155 0.000005112 26 6 0.000000348 -0.000001387 -0.000001666 27 6 -0.000000175 0.000001110 -0.000000945 28 6 0.000000152 -0.000000709 -0.000001444 29 6 -0.000000298 0.000001828 -0.000000735 30 6 -0.000000148 0.000000904 -0.000000940 31 6 -0.000000238 0.000001635 -0.000000759 32 1 0.000000279 -0.000001300 -0.000001978 33 1 0.000000187 -0.000001422 0.000001404 34 1 0.000000393 -0.000002428 0.000001010 35 1 -0.000000291 0.000002012 -0.000002397 36 1 -0.000000229 0.000001546 -0.000002741 37 1 -0.000000029 0.000000694 -0.000003972 38 1 -0.000000274 0.000001549 0.000001817 39 1 -0.000000509 0.000002903 0.000000778 40 1 0.000000256 -0.000001317 -0.000000405 41 1 -0.000000619 0.000003553 0.000000856 42 1 0.000000396 -0.000002888 0.000003625 43 1 0.000000688 -0.000003758 -0.000002200 44 1 -0.000000371 0.000001239 0.000006060 45 1 0.000000507 -0.000002633 -0.000002064 46 1 -0.000000320 0.000001791 -0.000000729 47 1 0.000000271 -0.000001385 -0.000001683 48 1 -0.000000529 0.000003057 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001651 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 0.000000048 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= -1.64D-11 DEPred=-1.03D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.07420853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34022 0.65978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 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3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.619997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716861 2.570085 2 9 0 -3.569145 -1.124050 1.740372 3 9 0 -7.011470 -1.113615 -1.428655 4 8 0 -0.871650 0.275443 -1.264313 5 7 0 -2.122074 2.042589 0.714929 6 7 0 1.547888 -1.021098 0.236554 7 7 0 -1.813705 2.737688 -0.402154 8 7 0 -3.474257 3.765178 0.724594 9 7 0 8.648134 0.957583 -1.666386 10 6 0 -1.559277 -0.214784 -0.140716 11 6 0 -0.888223 -1.566554 0.262685 12 6 0 -1.431734 0.804097 1.016683 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806520 -2.523758 -0.929609 15 6 0 0.476516 -1.386709 0.873054 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518351 -0.256803 -1.770157 18 6 0 2.650208 -0.972060 1.061020 19 6 0 -5.304775 -1.125919 0.179648 20 6 0 -4.850673 -0.470463 -2.111019 21 6 0 -3.113239 2.666945 1.370245 22 6 0 2.403008 -1.318223 2.367228 23 6 0 -5.723119 -0.901925 -1.123833 24 6 0 3.945441 -0.566071 0.496040 25 6 0 -2.654866 3.758622 -0.352609 26 6 0 5.122852 -0.581249 1.259902 27 6 0 4.015309 -0.150121 -0.842158 28 6 0 6.332353 -0.190459 0.709798 29 6 0 5.219923 0.242399 -1.403885 30 6 0 6.388330 0.225262 -0.629192 31 6 0 7.633879 0.628818 -1.201118 32 1 0 -1.530538 -2.010852 1.029102 33 1 0 -0.372763 1.027418 1.169516 34 1 0 -1.852057 0.410580 1.942028 35 1 0 -0.151249 -2.114458 -1.699832 36 1 0 -1.797560 -2.688148 -1.360240 37 1 0 -0.407125 -3.488989 -0.607511 38 1 0 -1.065084 1.231412 -1.326221 39 1 0 -2.813437 0.072268 -2.525209 40 1 0 -5.990429 -1.464585 0.947111 41 1 0 -5.210730 -0.308479 -3.120719 42 1 0 -3.527663 2.296574 2.297587 43 1 0 3.086169 -1.357565 3.203591 44 1 0 -2.668038 4.520423 -1.120094 45 1 0 5.101851 -0.905920 2.294900 46 1 0 3.106824 -0.138612 -1.433630 47 1 0 7.236285 -0.207028 1.309230 48 1 0 5.262421 0.563516 -2.439282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615395 4.273546 6.297133 0.000000 5 N 5.081761 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334426 8.720326 3.128543 4.804544 7 N 5.937186 4.752369 6.550038 2.773705 1.351343 8 N 7.162650 4.994532 6.399295 4.786184 2.189932 9 N 9.353059 12.853059 15.797771 9.552657 11.083559 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089020 6.382707 2.819893 5.028590 15 C 1.750357 4.145915 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258193 9.978304 4.400786 5.655313 19 C 6.536405 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965112 3.836207 6.109229 4.205342 1.342262 22 C 1.712383 6.008100 10.152979 5.143077 5.873799 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637324 11.138140 5.197244 6.608158 25 C 7.079313 5.390450 6.623939 4.017910 2.090042 26 C 4.703975 8.722173 12.439997 6.560459 7.724666 27 C 4.975927 8.071057 11.084321 4.923585 6.700744 28 C 6.078850 9.998667 13.545583 7.484105 8.744362 29 C 6.293703 9.434048 12.306355 6.093261 7.850795 30 C 6.767359 10.324088 13.490233 7.287880 8.805471 31 C 8.192128 11.714635 14.750393 8.513100 10.042340 32 H 2.768077 2.334147 6.073402 3.304698 4.108406 33 H 3.279241 3.895068 7.443584 2.595742 2.072995 34 H 3.419290 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949539 6.938145 2.533828 5.195793 36 H 4.783439 3.898553 5.446897 3.106346 5.176051 37 H 3.817939 4.593894 7.066403 3.849431 5.940391 38 H 5.212323 4.606790 6.392899 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937728 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465959 6.136056 4.881240 2.131899 43 H 2.446991 6.818266 11.112134 6.188150 6.699275 44 H 8.012779 6.391740 7.120604 4.611688 3.131301 45 H 4.435236 8.691447 12.674405 7.053107 7.960848 46 H 4.906616 7.457476 10.165163 4.003544 6.059317 47 H 6.777927 10.852841 14.536728 8.520241 9.643281 48 H 7.117243 9.915339 12.429100 6.252228 8.165015 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954751 2.254490 0.000000 9 N 7.612480 10.687242 12.670901 0.000000 10 C 3.232174 2.974925 4.500667 10.387173 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580235 2.428534 3.609047 10.431978 1.547241 13 C 4.673631 3.425576 4.414786 11.831379 1.535104 14 C 3.026741 5.382885 7.028792 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697882 12.930308 2.577881 17 C 5.502528 3.707320 4.733080 12.227381 2.548493 18 C 1.377410 5.985786 7.750076 6.865667 4.442679 19 C 6.853701 5.239611 5.250770 14.227877 3.868017 20 C 6.837828 4.736627 5.279761 13.581414 3.844575 21 C 6.050870 2.198907 1.324127 12.266742 3.605851 22 C 2.315013 6.473064 7.942383 7.775020 4.817370 23 C 7.398135 5.389909 5.500537 14.501209 4.333159 24 C 2.454107 6.699951 8.594409 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718773 4.127126 26 C 3.744472 7.867248 9.648225 4.833093 6.837168 27 C 2.830263 6.520005 8.595224 4.834194 5.618916 28 C 4.879039 8.727471 10.574350 3.510996 7.937366 29 C 4.215603 7.530064 9.619208 3.511841 6.911018 30 C 5.072752 8.581213 10.565716 2.592061 7.974754 31 C 6.467489 9.713008 11.701957 1.163303 9.292482 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959010 2.733402 4.160835 9.456416 2.160460 34 H 4.064231 3.303346 3.920077 11.116379 2.194224 35 H 2.798588 5.290657 7.175677 9.320284 2.832340 36 H 4.064582 5.509799 6.985933 11.067864 2.767950 37 H 3.259602 6.386873 7.987786 10.143517 3.502252 38 H 3.787307 1.919167 4.053384 9.723029 1.934201 39 H 5.276736 3.551238 4.963414 11.527748 2.709451 40 H 7.584709 6.076565 5.807845 15.066015 4.730801 41 H 7.580107 5.311262 5.864848 13.992359 4.714054 42 H 6.404376 3.228132 2.152663 12.874627 4.015817 43 H 3.358992 7.333571 8.684878 7.746744 5.836994 44 H 7.093870 2.103204 2.150176 11.876364 4.960919 45 H 4.108613 8.268911 9.891139 5.633876 7.126045 46 H 2.449200 5.792120 7.950354 5.653489 4.842513 47 H 5.845614 9.669670 11.438354 3.493412 8.914276 48 H 4.844466 7.677791 9.828036 3.495098 7.240491 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451847 5.913233 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839287 5.828563 20 C 4.747305 4.805848 2.442662 4.686888 6.174394 21 C 4.909165 2.534299 3.632314 6.128106 5.437431 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180831 6.531313 24 C 4.941632 5.573368 7.050613 5.333493 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703799 8.343269 6.612470 4.731475 27 C 5.222221 5.834047 7.068985 5.375113 4.122398 28 C 7.364120 7.833541 9.448044 7.687357 5.979005 29 C 6.584772 7.100647 8.339042 6.647901 5.508027 30 C 7.546806 8.012325 9.451810 7.707998 6.309100 31 C 8.921244 9.334597 10.751232 9.014033 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129730 35 H 2.166750 4.187727 3.544568 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613986 6.467838 41 H 5.631540 5.712857 3.427753 5.394950 7.032608 42 H 5.102080 2.874217 3.940812 6.407419 5.623995 43 H 4.948575 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036728 7.288486 6.982483 45 H 6.359820 6.873552 8.608879 6.922695 4.862769 46 H 4.569125 5.243209 6.226844 4.610556 3.714440 47 H 8.303686 8.731696 10.430346 8.664084 6.875782 48 H 7.047570 7.537458 8.590383 6.974411 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309819 6.823145 4.539402 4.998120 22 C 6.662067 7.301168 1.373723 8.014512 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806374 1.470258 9.272542 9.174831 25 C 4.909014 4.344960 7.247172 5.582477 5.079245 26 C 9.131683 9.162800 2.511226 10.497571 10.528370 27 C 8.125576 7.591350 2.482171 9.426571 8.962046 28 C 10.328418 10.158294 3.780536 11.686697 11.536702 29 C 9.446775 8.760182 3.762194 10.730757 10.120530 30 C 10.475699 9.983813 4.273635 11.798670 11.357599 31 C 11.821388 11.201801 5.702373 13.129904 12.565842 32 H 2.737750 3.855378 4.307986 3.968569 4.822495 33 H 4.139715 4.492841 3.626022 5.471877 5.749543 34 H 2.893114 4.123378 4.791478 4.169901 5.118117 35 H 4.555164 3.846193 4.095795 5.573911 4.995636 36 H 3.354995 3.006758 5.346971 4.136710 3.847505 37 H 4.532971 4.634490 4.297233 5.494606 5.578275 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709085 4.802745 7.097828 4.399688 5.370536 43 H 7.580686 8.340835 2.220199 8.922210 9.592992 44 H 5.795697 4.895661 7.950369 6.365759 5.536676 45 H 9.252862 9.552691 2.745430 10.621702 10.892863 46 H 7.366163 6.634769 2.669534 8.621626 7.993169 47 H 11.257998 11.186925 4.656070 12.625312 12.564317 48 H 9.788214 8.844354 4.629661 11.017196 10.171113 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076291 8.854081 0.000000 24 C 7.812912 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632908 7.936449 0.000000 26 C 8.854159 3.027681 11.109461 1.403571 9.051384 27 C 7.977894 3.776789 9.771466 1.403093 7.746559 28 C 9.890408 4.411199 12.214860 2.425722 9.873908 29 C 9.111302 4.959017 11.006275 2.426446 8.687998 30 C 10.011962 5.219547 12.173842 2.803580 9.712905 31 C 11.236833 6.624656 13.444648 4.232337 10.787674 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826415 6.132547 4.651845 3.870960 34 H 2.647395 4.612497 5.109530 6.054396 4.137541 35 H 6.407853 4.868182 5.731296 4.899207 6.525042 36 H 6.153339 5.780613 4.319317 6.397738 6.581119 37 H 7.009286 4.632293 5.934584 5.357808 7.592442 38 H 3.677856 5.671848 5.127317 5.626450 3.140401 39 H 4.690073 7.285650 3.373301 7.430872 4.281885 40 H 5.052406 8.513985 2.162603 9.986607 6.332231 41 H 5.781122 9.439605 2.145292 9.847982 5.544022 42 H 1.081150 6.945823 5.172673 8.202901 3.150063 43 H 7.615150 1.080629 9.825363 2.948838 8.472391 44 H 3.136140 8.483319 6.223777 8.498377 1.081456 45 H 9.006001 2.731113 11.351992 2.165336 9.430478 46 H 7.377130 4.041455 8.868288 2.147004 7.039468 47 H 10.741327 5.070965 13.204122 3.408790 10.785313 48 H 9.438675 5.900823 11.160646 3.409767 8.788990 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077180 7.520990 8.393963 33 H 5.726933 4.968763 6.830311 6.206189 7.042101 34 H 7.078020 6.518594 8.298446 7.825364 8.634205 35 H 6.239142 4.685555 7.179497 5.872976 7.027564 36 H 7.693911 6.363917 8.753227 7.604938 8.719586 37 H 6.520953 5.546262 7.618147 6.798613 7.744310 38 H 6.947253 5.287092 7.803151 6.362821 7.553249 39 H 8.816963 7.036611 9.704626 8.113026 9.396319 40 H 11.152719 10.249103 12.390750 11.580716 12.592617 41 H 11.227072 9.504563 12.162629 10.585344 11.875638 42 H 9.175514 8.528819 10.292051 9.718065 10.544349 43 H 2.920388 4.323113 4.256625 5.323686 5.300928 44 H 9.611940 8.158331 10.322207 8.977859 10.035298 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359731 3.254419 0.000000 34 H 9.995498 2.607708 1.779207 0.000000 35 H 8.269371 3.059453 4.260706 4.746758 0.000000 36 H 9.998981 2.497796 4.715415 4.528803 1.776171 37 H 9.053532 2.474964 4.853549 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314898 4.529922 4.582020 3.542635 40 H 13.950591 4.493969 6.149612 4.651046 6.443964 41 H 13.021035 5.801973 6.602777 6.117936 5.556872 42 H 11.815344 4.914415 3.582834 2.547754 6.843737 43 H 6.635424 5.144820 4.667956 5.394808 5.924299 44 H 11.012749 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841908 5.914024 7.086221 6.709210 46 H 4.597525 5.574537 4.499280 6.023885 3.819669 47 H 2.675550 8.954856 7.709799 9.131257 8.201732 48 H 2.676028 8.049928 6.707751 8.356738 6.084911 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163709 4.706427 2.416180 0.000000 40 H 4.939750 6.139083 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420312 7.186799 4.508975 5.358826 4.694180 43 H 6.815410 5.592009 6.667451 8.346791 9.353491 44 H 7.264909 8.338174 3.664634 4.667073 7.150661 45 H 8.008636 6.741294 7.464033 9.318910 11.187820 46 H 5.527975 4.924971 4.392416 6.023745 9.496639 47 H 9.741272 8.536210 8.827652 10.760012 13.291297 48 H 7.847354 7.205687 6.459280 8.091241 11.925078 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610279 0.000000 44 H 5.812579 4.167134 9.292787 0.000000 45 H 11.663412 9.204590 2.256696 10.073656 0.000000 46 H 8.488629 7.991779 4.794798 7.426570 4.297770 47 H 13.212226 11.095380 4.704871 11.240375 2.452714 48 H 10.531458 10.134446 6.345757 8.960444 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796474379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2432 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3457 3181. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003066 -0.000002133 2 9 0.000000405 -0.000002205 -0.000000480 3 9 -0.000000274 0.000001479 0.000000261 4 8 -0.000000286 0.000001453 0.000000621 5 7 -0.000000007 -0.000000924 0.000003106 6 7 0.000000088 -0.000000248 -0.000001485 7 7 -0.000000109 0.000000372 0.000003704 8 7 0.000000043 -0.000001060 0.000005410 9 7 -0.000000380 0.000002207 -0.000000575 10 6 -0.000000047 0.000000077 0.000000185 11 6 0.000000073 -0.000000344 -0.000001592 12 6 0.000000198 -0.000001291 0.000001385 13 6 -0.000000105 0.000000457 0.000000157 14 6 -0.000000113 0.000001063 -0.000002745 15 6 0.000000206 -0.000001087 -0.000001603 16 6 0.000000131 -0.000000691 -0.000000168 17 6 -0.000000312 0.000001983 0.000000615 18 6 0.000000215 -0.000001218 -0.000001618 19 6 0.000000107 -0.000000396 -0.000000081 20 6 -0.000000426 0.000002361 0.000000553 21 6 0.000000242 -0.000001752 0.000003933 22 6 0.000000539 -0.000002808 -0.000001922 23 6 -0.000000233 0.000001148 0.000000232 24 6 0.000000154 -0.000000498 -0.000001396 25 6 -0.000000197 0.000000379 0.000005129 26 6 0.000000310 -0.000001376 -0.000001645 27 6 -0.000000164 0.000001096 -0.000000957 28 6 0.000000168 -0.000000666 -0.000001485 29 6 -0.000000251 0.000001797 -0.000000703 30 6 -0.000000127 0.000000921 -0.000000990 31 6 -0.000000319 0.000001618 -0.000000724 32 1 0.000000287 -0.000001294 -0.000001975 33 1 0.000000218 -0.000001430 0.000001411 34 1 0.000000417 -0.000002390 0.000000965 35 1 -0.000000301 0.000001996 -0.000002381 36 1 -0.000000198 0.000001548 -0.000002723 37 1 -0.000000025 0.000000688 -0.000003974 38 1 -0.000000305 0.000001533 0.000001803 39 1 -0.000000544 0.000002907 0.000000780 40 1 0.000000230 -0.000001330 -0.000000390 41 1 -0.000000655 0.000003554 0.000000826 42 1 0.000000445 -0.000002859 0.000003548 43 1 0.000000711 -0.000003763 -0.000002167 44 1 -0.000000359 0.000001246 0.000006047 45 1 0.000000510 -0.000002612 -0.000002053 46 1 -0.000000309 0.000001767 -0.000000718 47 1 0.000000274 -0.000001373 -0.000001666 48 1 -0.000000533 0.000003030 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 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 0.000000077 RMS 0.000000019 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= -1.14D-11 DEPred=-1.62D-11 R= 7.02D-01 Trust test= 7.02D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.06539077D-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: 0.56784 0.43216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 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1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 -0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 -0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 0.00000 2.05598 A44 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A45 2.00002 0.00000 -0.00000 0.00000 -0.00000 2.00002 A46 2.07697 0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 -0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 -0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 -0.00000 0.00000 0.00000 2.09519 A54 1.92737 0.00000 0.00000 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-3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 0.00000 1.13080 D48 -3.09718 0.00000 -0.00000 0.00000 0.00000 -3.09718 D49 0.04999 -0.00000 -0.00000 0.00000 0.00000 0.04999 D50 1.12594 -0.00000 -0.00000 0.00000 0.00000 1.12594 D51 -2.01007 -0.00000 -0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 -0.00000 0.00000 0.00000 -0.98670 D53 2.16047 0.00000 -0.00000 0.00000 0.00000 2.16047 D54 1.12735 -0.00000 -0.00000 0.00000 0.00000 1.12735 D55 -0.97559 -0.00000 -0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 -0.00000 -0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 0.00000 -0.00000 0.00000 0.00000 -1.07174 D58 3.10850 0.00000 -0.00000 0.00000 0.00000 3.10850 D59 1.02009 0.00000 -0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 -0.00000 0.00000 0.00000 -3.11786 D61 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-0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 -0.00000 0.00000 -0.00000 -3.13770 D102 0.00961 -0.00000 -0.00000 0.00000 -0.00000 0.00961 D103 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00334 D104 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D105 3.13841 0.00000 0.00000 -0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.353969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716883 2.570077 2 9 0 -3.569142 -1.124046 1.740375 3 9 0 -7.011476 -1.113604 -1.428642 4 8 0 -0.871651 0.275437 -1.264320 5 7 0 -2.122064 2.042587 0.714926 6 7 0 1.547886 -1.021101 0.236551 7 7 0 -1.813699 2.737684 -0.402160 8 7 0 -3.474240 3.765181 0.724596 9 7 0 8.648129 0.957604 -1.666376 10 6 0 -1.559276 -0.214788 -0.140720 11 6 0 -0.888225 -1.566559 0.262679 12 6 0 -1.431727 0.804093 1.016678 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806524 -2.523763 -0.929616 15 6 0 0.476514 -1.386719 0.873049 16 6 0 -3.968857 -0.899539 0.467973 17 6 0 -3.518355 -0.256803 -1.770156 18 6 0 2.650206 -0.972067 1.061018 19 6 0 -5.304776 -1.125911 0.179655 20 6 0 -4.850679 -0.470459 -2.111014 21 6 0 -3.113224 2.666948 1.370246 22 6 0 2.403006 -1.318241 2.367223 23 6 0 -5.723124 -0.901917 -1.123825 24 6 0 3.945438 -0.566071 0.496041 25 6 0 -2.654856 3.758621 -0.352611 26 6 0 5.122845 -0.581229 1.259910 27 6 0 4.015310 -0.150135 -0.842161 28 6 0 6.332345 -0.190434 0.709808 29 6 0 5.219923 0.242391 -1.403886 30 6 0 6.388326 0.225273 -0.629186 31 6 0 7.633874 0.628835 -1.201109 32 1 0 -1.530541 -2.010857 1.029095 33 1 0 -0.372755 1.027411 1.169507 34 1 0 -1.852048 0.410577 1.942024 35 1 0 -0.151251 -2.114463 -1.699838 36 1 0 -1.797564 -2.688149 -1.360248 37 1 0 -0.407132 -3.488995 -0.607518 38 1 0 -1.065084 1.231406 -1.326228 39 1 0 -2.813443 0.072265 -2.525210 40 1 0 -5.990429 -1.464575 0.947121 41 1 0 -5.210738 -0.308475 -3.120713 42 1 0 -3.527644 2.296579 2.297591 43 1 0 3.086167 -1.357591 3.203585 44 1 0 -2.668028 4.520421 -1.120097 45 1 0 5.101841 -0.905888 2.294912 46 1 0 3.106828 -0.138640 -1.433638 47 1 0 7.236275 -0.206988 1.309245 48 1 0 5.262423 0.563497 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081768 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334422 8.720327 3.128544 4.804536 7 N 5.937195 4.752367 6.550036 2.773704 1.351343 8 N 7.162656 4.994533 6.399298 4.786185 2.189932 9 N 9.353059 12.853051 15.797773 9.552655 11.083539 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678126 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258187 9.978303 4.400788 5.655306 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143082 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637317 11.138140 5.197245 6.608146 25 C 7.079321 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722163 12.439995 6.560457 7.724644 27 C 4.975927 8.071053 11.084324 4.923588 6.700740 28 C 6.078851 9.998657 13.545582 7.484102 8.744338 29 C 6.293703 9.434044 12.306358 6.093262 7.850786 30 C 6.767360 10.324081 13.490234 7.287879 8.805453 31 C 8.192128 11.714627 14.750394 8.513098 10.042321 32 H 2.768076 2.334147 6.073399 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072995 34 H 3.419293 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949543 6.938153 2.533826 5.195792 36 H 4.783436 3.898560 5.446903 3.106341 5.176052 37 H 3.817933 4.593897 7.066406 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872050 3.465962 6.136061 4.881242 2.131899 43 H 2.446991 6.818260 11.112131 6.188157 6.699277 44 H 8.012787 6.391738 7.120602 4.611688 3.131302 45 H 4.435237 8.691436 12.674402 7.053104 7.960821 46 H 4.906616 7.457476 10.165168 4.003551 6.059322 47 H 6.777928 10.852829 14.536725 8.520237 9.643252 48 H 7.117244 9.915336 12.429106 6.252231 8.165011 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954742 2.254490 0.000000 9 N 7.612480 10.687224 12.670875 0.000000 10 C 3.232171 2.974924 4.500668 10.387167 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580226 2.428534 3.609047 10.431962 1.547242 13 C 4.673630 3.425574 4.414788 11.831376 1.535104 14 C 3.026745 5.382883 7.028794 10.102137 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697884 12.930303 2.577881 17 C 5.502529 3.707319 4.733084 12.227382 2.548493 18 C 1.377410 5.985782 7.750067 6.865667 4.442678 19 C 6.853700 5.239608 5.250772 14.227875 3.868017 20 C 6.837829 4.736625 5.279765 13.581417 3.844575 21 C 6.050861 2.198907 1.324127 12.266717 3.605853 22 C 2.315013 6.473068 7.942382 7.775021 4.817372 23 C 7.398136 5.389907 5.500540 14.501210 4.333159 24 C 2.454108 6.699942 8.594394 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718751 4.127126 26 C 3.744473 7.867229 9.648197 4.833093 6.837162 27 C 2.830262 6.520003 8.595219 4.834193 5.618915 28 C 4.879040 8.727450 10.574319 3.510996 7.937360 29 C 4.215602 7.530058 9.619197 3.511841 6.911016 30 C 5.072752 8.581198 10.565694 2.592061 7.974750 31 C 6.467488 9.712991 11.701932 1.163303 9.292477 32 H 3.329333 4.967626 6.101909 10.939956 2.143632 33 H 2.958998 2.733402 4.160834 9.456397 2.160460 34 H 4.064221 3.303346 3.920077 11.116362 2.194224 35 H 2.798591 5.290655 7.175678 9.320289 2.832340 36 H 4.064585 5.509796 6.985935 11.067869 2.767949 37 H 3.259608 6.386871 7.987787 10.143528 3.502252 38 H 3.787305 1.919166 4.053385 9.723022 1.934201 39 H 5.276738 3.551237 4.963418 11.527751 2.709451 40 H 7.584707 6.076563 5.807846 15.066011 4.730802 41 H 7.580109 5.311261 5.864853 13.992364 4.714054 42 H 6.404365 3.228132 2.152663 12.874600 4.015818 43 H 3.358992 7.333578 8.684879 7.746746 5.836996 44 H 7.093864 2.103204 2.150176 11.876342 4.960919 45 H 4.108615 8.268888 9.891105 5.633875 7.126037 46 H 2.449198 5.792130 7.950361 5.653489 4.842516 47 H 5.845615 9.669644 11.438316 3.493412 8.914268 48 H 4.844465 7.677791 9.828032 3.495098 7.240491 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451840 5.913232 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839292 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941633 5.573357 7.050612 5.333498 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703781 8.343265 6.612479 4.731476 27 C 5.222220 5.834041 7.068986 5.375113 4.122397 28 C 7.364121 7.833522 9.448039 7.687365 5.979005 29 C 6.584771 7.100639 8.339042 6.647902 5.508026 30 C 7.546806 8.012311 9.451808 7.708003 6.309100 31 C 8.921244 9.334581 10.751229 9.014039 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613991 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940816 6.407422 5.623992 43 H 4.948574 5.465053 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873531 8.608873 6.922707 4.862771 46 H 4.569124 5.243211 6.226848 4.610550 3.714438 47 H 8.303688 8.731674 10.430340 8.664095 6.875783 48 H 7.047569 7.537453 8.590385 6.974409 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309823 6.823135 4.539404 4.998124 22 C 6.662064 7.301169 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806376 1.470258 9.272539 9.174833 25 C 4.909013 4.344961 7.247167 5.582476 5.079246 26 C 9.131677 9.162799 2.511226 10.497566 10.528370 27 C 8.125575 7.591354 2.482171 9.426571 8.962051 28 C 10.328411 10.158293 3.780536 11.686692 11.536702 29 C 9.446774 8.760185 3.762194 10.730757 10.120534 30 C 10.475695 9.983814 4.273635 11.798668 11.357601 31 C 11.821384 11.201802 5.702373 13.129901 12.565844 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626013 5.471877 5.749543 34 H 2.893114 4.123379 4.791468 4.169901 5.118118 35 H 4.555169 3.846198 4.095797 5.573917 4.995643 36 H 3.355001 3.006758 5.346973 4.136717 3.847507 37 H 4.532973 4.634490 4.297237 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709089 4.802750 7.097815 4.399692 5.370542 43 H 7.580682 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950365 6.365757 5.536675 45 H 9.252854 9.552689 2.745431 10.621695 10.892862 46 H 7.366166 6.634776 2.669534 8.621629 7.993176 47 H 11.257990 11.186923 4.656070 12.625306 12.564316 48 H 9.788215 8.844359 4.629661 11.017198 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076295 8.854080 0.000000 24 C 7.812897 2.538933 9.809070 0.000000 25 C 2.090476 7.665115 5.632908 7.936438 0.000000 26 C 8.854132 3.027681 11.109458 1.403571 9.051362 27 C 7.977888 3.776790 9.771469 1.403093 7.746556 28 C 9.890378 4.411200 12.214858 2.425722 9.873882 29 C 9.111291 4.959018 11.006278 2.426447 8.687991 30 C 10.011940 5.219548 12.173843 2.803580 9.712887 31 C 11.236809 6.624657 13.444648 4.232337 10.787653 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651831 3.870960 34 H 2.647395 4.612493 5.109530 6.054383 4.137541 35 H 6.407854 4.868181 5.731303 4.899210 6.525042 36 H 6.153342 5.780612 4.319322 6.397741 6.581118 37 H 7.009288 4.632292 5.934586 5.357816 7.592441 38 H 3.677857 5.671854 5.127317 5.626448 3.140401 39 H 4.690077 7.285654 3.373301 7.430875 4.281886 40 H 5.052408 8.513980 2.162603 9.986603 6.332229 41 H 5.781126 9.439606 2.145292 9.847986 5.544023 42 H 1.081150 6.945817 5.172678 8.202884 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472397 44 H 3.136140 8.483323 6.223775 8.498367 1.081456 45 H 9.005968 2.731113 11.351989 2.165336 9.430449 46 H 7.377135 4.041456 8.868293 2.147004 7.039478 47 H 10.741291 5.070965 13.204119 3.408790 10.785281 48 H 9.438670 5.900824 11.160650 3.409767 8.788989 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520990 8.393964 33 H 5.726911 4.968756 6.830288 6.206178 7.042083 34 H 7.078000 6.518587 8.298426 7.825355 8.634189 35 H 6.239150 4.685554 7.179505 5.872977 7.027569 36 H 7.693919 6.363916 8.753235 7.604938 8.719591 37 H 6.520968 5.546263 7.618162 6.798616 7.744320 38 H 6.947245 5.287095 7.803142 6.362821 7.553243 39 H 8.816964 7.036617 9.704627 8.113031 9.396322 40 H 11.152713 10.249102 12.390744 11.580715 12.592613 41 H 11.227074 9.504569 12.162631 10.585350 11.875642 42 H 9.175484 8.528810 10.292020 9.718052 10.544325 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611919 8.158330 10.322182 8.977854 10.035280 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359712 3.254421 0.000000 34 H 9.995481 2.607709 1.779207 0.000000 35 H 8.269376 3.059453 4.260702 4.746757 0.000000 36 H 9.998986 2.497797 4.715414 4.528805 1.776171 37 H 9.053543 2.474964 4.853547 4.877972 1.774253 38 H 8.720700 4.034410 2.598004 3.460426 3.488483 39 H 10.545589 4.314895 4.529922 4.582021 3.542639 40 H 13.950588 4.493968 6.149612 4.651046 6.443971 41 H 13.021040 5.801970 6.602777 6.117936 5.556878 42 H 11.815318 4.914418 3.582832 2.547754 6.843739 43 H 6.635425 5.144819 4.667960 5.394805 5.924297 44 H 11.012729 6.969254 4.765678 5.189724 7.119829 45 H 4.581345 6.841911 5.913999 7.086197 6.709222 46 H 4.597525 5.574535 4.499281 6.023884 3.819662 47 H 2.675549 8.954858 7.709773 9.131233 8.201742 48 H 2.676028 8.049927 6.707744 8.356731 6.084909 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939758 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358831 4.694184 43 H 6.815408 5.592006 6.667458 8.346795 9.353485 44 H 7.264906 8.338173 3.664634 4.667074 7.150659 45 H 8.008648 6.741315 7.464023 9.318910 11.187812 46 H 5.527968 4.924963 4.392426 6.023754 9.496642 47 H 9.741282 8.536229 8.827641 10.760012 13.291289 48 H 7.847352 7.205686 6.459283 8.091248 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485038 7.610274 0.000000 44 H 5.812579 4.167134 9.292795 0.000000 45 H 11.663412 9.204554 2.256694 10.073629 0.000000 46 H 8.488638 7.991781 4.794800 7.426582 4.297770 47 H 13.212227 11.095342 4.704871 11.240344 2.452714 48 H 10.531466 10.134439 6.345759 8.960445 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798406878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3438 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1625 757. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000609 -0.000003075 -0.000002103 2 9 0.000000401 -0.000002211 -0.000000474 3 9 -0.000000271 0.000001479 0.000000250 4 8 -0.000000262 0.000001469 0.000000625 5 7 0.000000090 -0.000000929 0.000002937 6 7 0.000000035 -0.000000287 -0.000001469 7 7 -0.000000162 0.000000428 0.000003827 8 7 0.000000001 -0.000000960 0.000005352 9 7 -0.000000354 0.000002220 -0.000000583 10 6 -0.000000014 0.000000122 0.000000183 11 6 0.000000148 -0.000000398 -0.000001586 12 6 0.000000198 -0.000001283 0.000001352 13 6 -0.000000083 0.000000445 0.000000225 14 6 -0.000000129 0.000001066 -0.000002740 15 6 0.000000213 -0.000001013 -0.000001639 16 6 0.000000140 -0.000000691 -0.000000145 17 6 -0.000000383 0.000001993 0.000000516 18 6 0.000000303 -0.000001226 -0.000001569 19 6 0.000000042 -0.000000394 -0.000000143 20 6 -0.000000425 0.000002353 0.000000571 21 6 0.000000245 -0.000001758 0.000003930 22 6 0.000000500 -0.000002768 -0.000001969 23 6 -0.000000198 0.000001145 0.000000254 24 6 0.000000119 -0.000000509 -0.000001413 25 6 -0.000000147 0.000000257 0.000005136 26 6 0.000000322 -0.000001379 -0.000001662 27 6 -0.000000155 0.000001114 -0.000000950 28 6 0.000000161 -0.000000655 -0.000001594 29 6 -0.000000189 0.000001810 -0.000000635 30 6 -0.000000070 0.000000927 -0.000000994 31 6 -0.000000456 0.000001571 -0.000000675 32 1 0.000000278 -0.000001310 -0.000001968 33 1 0.000000222 -0.000001438 0.000001415 34 1 0.000000394 -0.000002398 0.000000988 35 1 -0.000000299 0.000001997 -0.000002384 36 1 -0.000000209 0.000001545 -0.000002727 37 1 -0.000000025 0.000000684 -0.000003980 38 1 -0.000000319 0.000001522 0.000001799 39 1 -0.000000533 0.000002914 0.000000793 40 1 0.000000253 -0.000001331 -0.000000373 41 1 -0.000000645 0.000003551 0.000000843 42 1 0.000000408 -0.000002871 0.000003604 43 1 0.000000726 -0.000003764 -0.000002167 44 1 -0.000000374 0.000001244 0.000006079 45 1 0.000000497 -0.000002635 -0.000002044 46 1 -0.000000315 0.000001785 -0.000000715 47 1 0.000000263 -0.000001399 -0.000001667 48 1 -0.000000549 0.000003039 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001649 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 0.000000021 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 3.05D-11 DEPred=-3.35D-12 R=-9.08D+00 Trust test=-9.08D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.66161208D-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: 0.51671 0.48329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 -0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 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0.00000 0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 -0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 -0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 -0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.123317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716865 2.570083 2 9 0 -3.569145 -1.124050 1.740372 3 9 0 -7.011471 -1.113612 -1.428653 4 8 0 -0.871650 0.275444 -1.264314 5 7 0 -2.122073 2.042588 0.714931 6 7 0 1.547888 -1.021099 0.236553 7 7 0 -1.813705 2.737688 -0.402153 8 7 0 -3.474255 3.765177 0.724598 9 7 0 8.648134 0.957583 -1.666385 10 6 0 -1.559277 -0.214784 -0.140717 11 6 0 -0.888223 -1.566555 0.262683 12 6 0 -1.431733 0.804095 1.016683 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806520 -2.523758 -0.929613 15 6 0 0.476516 -1.386711 0.873052 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518352 -0.256801 -1.770157 18 6 0 2.650208 -0.972061 1.061019 19 6 0 -5.304775 -1.125918 0.179648 20 6 0 -4.850675 -0.470461 -2.111018 21 6 0 -3.113237 2.666944 1.370248 22 6 0 2.403007 -1.318226 2.367227 23 6 0 -5.723120 -0.901923 -1.123832 24 6 0 3.945441 -0.566071 0.496040 25 6 0 -2.654866 3.758622 -0.352606 26 6 0 5.122849 -0.581237 1.259906 27 6 0 4.015311 -0.150132 -0.842162 28 6 0 6.332350 -0.190447 0.709801 29 6 0 5.219925 0.242389 -1.403888 30 6 0 6.388330 0.225263 -0.629191 31 6 0 7.633879 0.628819 -1.201117 32 1 0 -1.530539 -2.010853 1.029099 33 1 0 -0.372762 1.027417 1.169515 34 1 0 -1.852055 0.410578 1.942028 35 1 0 -0.151249 -2.114457 -1.699835 36 1 0 -1.797560 -2.688146 -1.360244 37 1 0 -0.407126 -3.488989 -0.607515 38 1 0 -1.065084 1.231412 -1.326221 39 1 0 -2.813438 0.072270 -2.525209 40 1 0 -5.990429 -1.464584 0.947112 41 1 0 -5.210731 -0.308476 -3.120718 42 1 0 -3.527660 2.296572 2.297590 43 1 0 3.086168 -1.357571 3.203589 44 1 0 -2.668038 4.520424 -1.120090 45 1 0 5.101846 -0.905899 2.294906 46 1 0 3.106828 -0.138631 -1.433636 47 1 0 7.236281 -0.207008 1.309237 48 1 0 5.262425 0.563497 -2.439287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334425 8.720327 3.128544 4.804543 7 N 5.937187 4.752368 6.550037 2.773705 1.351343 8 N 7.162650 4.994532 6.399295 4.786185 2.189932 9 N 9.353059 12.853058 15.797772 9.552658 11.083558 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678120 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382708 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258192 9.978304 4.400787 5.655312 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836207 6.109229 4.205342 1.342262 22 C 1.712383 6.008099 10.152978 5.143078 5.873798 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637323 11.138140 5.197245 6.608157 25 C 7.079313 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722170 12.439996 6.560458 7.724659 27 C 4.975927 8.071058 11.084322 4.923588 6.700749 28 C 6.078850 9.998665 13.545582 7.484104 8.744355 29 C 6.293703 9.434049 12.306357 6.093264 7.850799 30 C 6.767360 10.324087 13.490234 7.287881 8.805469 31 C 8.192128 11.714633 14.750394 8.513101 10.042339 32 H 2.768077 2.334147 6.073402 3.304698 4.108406 33 H 3.279243 3.895068 7.443584 2.595742 2.072995 34 H 3.419289 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949540 6.938147 2.533827 5.195793 36 H 4.783439 3.898555 5.446899 3.106345 5.176051 37 H 3.817939 4.593895 7.066404 3.849431 5.940391 38 H 5.212324 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872047 3.465959 6.136056 4.881241 2.131899 43 H 2.446991 6.818264 11.112133 6.188152 6.699275 44 H 8.012780 6.391739 7.120603 4.611688 3.131301 45 H 4.435236 8.691443 12.674403 7.053104 7.960836 46 H 4.906616 7.457479 10.165166 4.003550 6.059328 47 H 6.777927 10.852837 14.536726 8.520239 9.643271 48 H 7.117244 9.915341 12.429103 6.252232 8.165023 6 7 8 9 10 6 N 0.000000 7 N 5.082984 0.000000 8 N 6.954750 2.254490 0.000000 9 N 7.612480 10.687242 12.670900 0.000000 10 C 3.232174 2.974924 4.500667 10.387172 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580234 2.428534 3.609047 10.431976 1.547241 13 C 4.673631 3.425575 4.414786 11.831379 1.535104 14 C 3.026742 5.382885 7.028793 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697882 12.930308 2.577881 17 C 5.502528 3.707320 4.733081 12.227382 2.548493 18 C 1.377410 5.985785 7.750074 6.865667 4.442679 19 C 6.853701 5.239610 5.250770 14.227877 3.868017 20 C 6.837828 4.736626 5.279761 13.581415 3.844575 21 C 6.050869 2.198907 1.324127 12.266740 3.605851 22 C 2.315013 6.473064 7.942382 7.775020 4.817370 23 C 7.398136 5.389909 5.500537 14.501210 4.333159 24 C 2.454108 6.699950 8.594407 5.395640 5.552547 25 C 6.391868 1.323749 1.353444 11.718773 4.127126 26 C 3.744473 7.867241 9.648216 4.833092 6.837166 27 C 2.830263 6.520011 8.595231 4.834193 5.618918 28 C 4.879040 8.727465 10.574342 3.510996 7.937365 29 C 4.215603 7.530070 9.619213 3.511841 6.911020 30 C 5.072752 8.581213 10.565715 2.592061 7.974754 31 C 6.467488 9.713007 11.701955 1.163303 9.292482 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959008 2.733402 4.160835 9.456414 2.160460 34 H 4.064229 3.303346 3.920077 11.116377 2.194224 35 H 2.798588 5.290657 7.175677 9.320284 2.832340 36 H 4.064582 5.509799 6.985933 11.067863 2.767950 37 H 3.259602 6.386873 7.987786 10.143517 3.502252 38 H 3.787307 1.919167 4.053385 9.723030 1.934201 39 H 5.276737 3.551238 4.963415 11.527749 2.709451 40 H 7.584708 6.076564 5.807844 15.066015 4.730801 41 H 7.580108 5.311262 5.864849 13.992360 4.714054 42 H 6.404374 3.228132 2.152663 12.874625 4.015817 43 H 3.358992 7.333572 8.684878 7.746745 5.836994 44 H 7.093870 2.103204 2.150176 11.876364 4.960919 45 H 4.108614 8.268900 9.891124 5.633876 7.126041 46 H 2.449199 5.792134 7.950368 5.653489 4.842517 47 H 5.845615 9.669661 11.438341 3.493412 8.914273 48 H 4.844465 7.677802 9.828047 3.495098 7.240494 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451846 5.913233 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632314 6.128106 5.437431 22 C 3.914456 4.586224 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573367 7.050613 5.333494 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703793 8.343268 6.612473 4.731475 27 C 5.222220 5.834050 7.068987 5.375110 4.122397 28 C 7.364120 7.833535 9.448042 7.687359 5.979005 29 C 6.584771 7.100650 8.339043 6.647898 5.508027 30 C 7.546806 8.012323 9.451810 7.707998 6.309100 31 C 8.921244 9.334595 10.751232 9.014033 7.719610 32 H 1.094241 2.816710 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940813 6.407419 5.623994 43 H 4.948574 5.465052 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359822 6.873543 8.608876 6.922701 4.862770 46 H 4.569124 5.243217 6.226847 4.610549 3.714439 47 H 8.303687 8.731688 10.430343 8.664089 6.875783 48 H 7.047569 7.537463 8.590386 6.974407 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309819 6.823143 4.539402 4.998121 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806375 1.470258 9.272541 9.174832 25 C 4.909013 4.344960 7.247172 5.582476 5.079245 26 C 9.131681 9.162799 2.511226 10.497570 10.528370 27 C 8.125577 7.591352 2.482171 9.426572 8.962049 28 C 10.328416 10.158294 3.780536 11.686696 11.536701 29 C 9.446776 8.760184 3.762194 10.730758 10.120532 30 C 10.475699 9.983813 4.273635 11.798670 11.357600 31 C 11.821388 11.201802 5.702373 13.129904 12.565843 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626021 5.471877 5.749543 34 H 2.893114 4.123379 4.791476 4.169901 5.118118 35 H 4.555165 3.846195 4.095796 5.573913 4.995638 36 H 3.354996 3.006758 5.346971 4.136712 3.847506 37 H 4.532972 4.634490 4.297234 5.494606 5.578276 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709085 4.802746 7.097825 4.399688 5.370537 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795696 4.895661 7.950369 6.365758 5.536675 45 H 9.252859 9.552690 2.745430 10.621699 10.892862 46 H 7.366166 6.634773 2.669534 8.621629 7.993172 47 H 11.257995 11.186924 4.656070 12.625310 12.564316 48 H 9.788217 8.844357 4.629661 11.017198 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076291 8.854081 0.000000 24 C 7.812910 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632908 7.936448 0.000000 26 C 8.854150 3.027681 11.109460 1.403571 9.051377 27 C 7.977899 3.776790 9.771468 1.403093 7.746566 28 C 9.890399 4.411200 12.214859 2.425722 9.873900 29 C 9.111306 4.959017 11.006277 2.426447 8.688005 30 C 10.011960 5.219547 12.173843 2.803580 9.712905 31 C 11.236831 6.624657 13.444648 4.232337 10.787673 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826414 6.132547 4.651843 3.870960 34 H 2.647395 4.612496 5.109530 6.054394 4.137541 35 H 6.407853 4.868182 5.731298 4.899207 6.525042 36 H 6.153340 5.780613 4.319318 6.397738 6.581119 37 H 7.009286 4.632294 5.934584 5.357809 7.592442 38 H 3.677856 5.671849 5.127317 5.626450 3.140401 39 H 4.690074 7.285651 3.373301 7.430873 4.281885 40 H 5.052406 8.513984 2.162603 9.986606 6.332230 41 H 5.781123 9.439605 2.145292 9.847984 5.544022 42 H 1.081150 6.945821 5.172673 8.202899 3.150063 43 H 7.615149 1.080629 9.825363 2.948839 8.472392 44 H 3.136140 8.483320 6.223776 8.498376 1.081456 45 H 9.005987 2.731113 11.351991 2.165336 9.430464 46 H 7.377142 4.041456 8.868291 2.147004 7.039483 47 H 10.741315 5.070965 13.204121 3.408790 10.785301 48 H 9.438684 5.900824 11.160648 3.409767 8.789002 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077181 7.520990 8.393963 33 H 5.726925 4.968767 6.830304 6.206192 7.042099 34 H 7.078014 6.518596 8.298440 7.825366 8.634203 35 H 6.239146 4.685552 7.179500 5.872973 7.027564 36 H 7.693914 6.363914 8.753230 7.604935 8.719586 37 H 6.520959 5.546257 7.618152 6.798609 7.744311 38 H 6.947249 5.287097 7.803148 6.362825 7.553249 39 H 8.816962 7.036614 9.704626 8.113029 9.396320 40 H 11.152717 10.249104 12.390748 11.580717 12.592617 41 H 11.227072 9.504565 12.162629 10.585346 11.875639 42 H 9.175504 8.528823 10.292043 9.718069 10.544346 43 H 2.920388 4.323114 4.256625 5.323687 5.300928 44 H 9.611933 8.158339 10.322199 8.977867 10.035297 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359729 3.254420 0.000000 34 H 9.995496 2.607708 1.779207 0.000000 35 H 8.269371 3.059453 4.260705 4.746758 0.000000 36 H 9.998981 2.497796 4.715415 4.528803 1.776171 37 H 9.053533 2.474964 4.853549 4.877972 1.774253 38 H 8.720707 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314897 4.529922 4.582021 3.542636 40 H 13.950591 4.493969 6.149612 4.651046 6.443966 41 H 13.021037 5.801973 6.602777 6.117936 5.556873 42 H 11.815342 4.914415 3.582833 2.547754 6.843737 43 H 6.635424 5.144819 4.667957 5.394807 5.924299 44 H 11.012749 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841909 5.914013 7.086211 6.709216 46 H 4.597525 5.574536 4.499289 6.023891 3.819661 47 H 2.675549 8.954857 7.709790 9.131248 8.201736 48 H 2.676028 8.049927 6.707756 8.356742 6.084906 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163709 4.706427 2.416180 0.000000 40 H 4.939752 6.139084 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420313 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592008 6.667452 8.346792 9.353489 44 H 7.264908 8.338174 3.664635 4.667073 7.150660 45 H 8.008642 6.741304 7.464027 9.318909 11.187817 46 H 5.527969 4.924961 4.392426 6.023750 9.496642 47 H 9.741276 8.536217 8.827647 10.760011 13.291294 48 H 7.847350 7.205680 6.459288 8.091245 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485037 7.610277 0.000000 44 H 5.812579 4.167134 9.292789 0.000000 45 H 11.663411 9.204575 2.256695 10.073643 0.000000 46 H 8.488633 7.991789 4.794800 7.426586 4.297770 47 H 13.212226 11.095368 4.704871 11.240364 2.452714 48 H 10.531461 10.134453 6.345758 8.960457 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796606026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3279 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2059. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000602 -0.000003076 -0.000002130 2 9 0.000000414 -0.000002209 -0.000000460 3 9 -0.000000243 0.000001485 0.000000266 4 8 -0.000000280 0.000001460 0.000000607 5 7 0.000000116 -0.000000948 0.000002973 6 7 0.000000096 -0.000000236 -0.000001459 7 7 -0.000000204 0.000000413 0.000003743 8 7 0.000000043 -0.000000959 0.000005337 9 7 -0.000000376 0.000002220 -0.000000575 10 6 -0.000000000 0.000000094 0.000000193 11 6 0.000000103 -0.000000348 -0.000001576 12 6 0.000000188 -0.000001284 0.000001383 13 6 -0.000000056 0.000000459 0.000000195 14 6 -0.000000117 0.000001062 -0.000002735 15 6 0.000000202 -0.000001084 -0.000001613 16 6 0.000000077 -0.000000711 -0.000000130 17 6 -0.000000385 0.000001986 0.000000516 18 6 0.000000266 -0.000001219 -0.000001585 19 6 0.000000072 -0.000000387 -0.000000131 20 6 -0.000000447 0.000002348 0.000000585 21 6 0.000000212 -0.000001761 0.000003972 22 6 0.000000540 -0.000002792 -0.000001990 23 6 -0.000000211 0.000001157 0.000000229 24 6 0.000000120 -0.000000506 -0.000001408 25 6 -0.000000144 0.000000292 0.000005143 26 6 0.000000281 -0.000001386 -0.000001666 27 6 -0.000000181 0.000001092 -0.000000919 28 6 0.000000154 -0.000000697 -0.000001432 29 6 -0.000000329 0.000001800 -0.000000717 30 6 -0.000000143 0.000000913 -0.000000964 31 6 -0.000000231 0.000001638 -0.000000769 32 1 0.000000272 -0.000001297 -0.000001974 33 1 0.000000214 -0.000001434 0.000001409 34 1 0.000000401 -0.000002401 0.000000988 35 1 -0.000000294 0.000002003 -0.000002390 36 1 -0.000000213 0.000001548 -0.000002728 37 1 -0.000000026 0.000000688 -0.000003974 38 1 -0.000000310 0.000001529 0.000001807 39 1 -0.000000527 0.000002906 0.000000783 40 1 0.000000245 -0.000001325 -0.000000382 41 1 -0.000000643 0.000003551 0.000000839 42 1 0.000000417 -0.000002875 0.000003610 43 1 0.000000714 -0.000003766 -0.000002172 44 1 -0.000000369 0.000001232 0.000006072 45 1 0.000000511 -0.000002614 -0.000002053 46 1 -0.000000293 0.000001769 -0.000000715 47 1 0.000000286 -0.000001371 -0.000001664 48 1 -0.000000528 0.000003040 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000013 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -1.59D-11 DEPred=-2.12D-12 R= 7.50D+00 Trust test= 7.50D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.30214296D-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= 5.38259589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 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D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.215576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750070 -1.716905 2.570067 2 9 0 -3.569138 -1.124047 1.740375 3 9 0 -7.011482 -1.113591 -1.428632 4 8 0 -0.871653 0.275435 -1.264325 5 7 0 -2.122056 2.042584 0.714928 6 7 0 1.547884 -1.021104 0.236547 7 7 0 -1.813694 2.737682 -0.402158 8 7 0 -3.474227 3.765182 0.724607 9 7 0 8.648126 0.957617 -1.666368 10 6 0 -1.559276 -0.214791 -0.140724 11 6 0 -0.888226 -1.566564 0.262671 12 6 0 -1.431720 0.804087 1.016675 13 6 0 -3.037260 -0.461099 -0.474549 14 6 0 -0.806526 -2.523764 -0.929628 15 6 0 0.476513 -1.386728 0.873041 16 6 0 -3.968856 -0.899537 0.467975 17 6 0 -3.518359 -0.256799 -1.770155 18 6 0 2.650203 -0.972074 1.061015 19 6 0 -5.304777 -1.125905 0.179660 20 6 0 -4.850685 -0.470452 -2.111009 21 6 0 -3.113211 2.666947 1.370254 22 6 0 2.403004 -1.318259 2.367217 23 6 0 -5.723128 -0.901908 -1.123818 24 6 0 3.945436 -0.566072 0.496041 25 6 0 -2.654847 3.758621 -0.352604 26 6 0 5.122834 -0.581190 1.259924 27 6 0 4.015315 -0.150171 -0.842171 28 6 0 6.332335 -0.190391 0.709823 29 6 0 5.219928 0.242358 -1.403894 30 6 0 6.388323 0.225279 -0.629181 31 6 0 7.633871 0.628845 -1.201103 32 1 0 -1.530544 -2.010863 1.029085 33 1 0 -0.372747 1.027403 1.169501 34 1 0 -1.852040 0.410571 1.942022 35 1 0 -0.151251 -2.114463 -1.699848 36 1 0 -1.797566 -2.688146 -1.360262 37 1 0 -0.407137 -3.488998 -0.607533 38 1 0 -1.065084 1.231404 -1.326231 39 1 0 -2.813448 0.072268 -2.525211 40 1 0 -5.990429 -1.464568 0.947127 41 1 0 -5.210746 -0.308465 -3.120707 42 1 0 -3.527627 2.296578 2.297600 43 1 0 3.086165 -1.357619 3.203579 44 1 0 -2.668022 4.520423 -1.120088 45 1 0 5.101825 -0.905816 2.294935 46 1 0 3.106839 -0.138706 -1.433658 47 1 0 7.236258 -0.206913 1.309271 48 1 0 5.262434 0.563436 -2.439302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437954 0.000000 3 F 8.751872 4.678936 0.000000 4 O 4.615405 4.273546 6.297133 0.000000 5 N 5.081772 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334418 8.720328 3.128544 4.804528 7 N 5.937200 4.752365 6.550034 2.773704 1.351343 8 N 7.162659 4.994532 6.399299 4.786186 2.189932 9 N 9.353060 12.853045 15.797776 9.552654 11.083525 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089028 6.382716 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305547 16 C 5.230215 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258182 9.978303 4.400791 5.655298 19 C 6.536398 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965119 3.836208 6.109234 4.205344 1.342262 22 C 1.712383 6.008089 10.152974 5.143086 5.873797 23 C 7.497420 3.590629 1.340737 4.994266 5.001874 24 C 3.979493 7.637311 11.138141 5.197246 6.608136 25 C 7.079326 5.390448 6.623938 4.017910 2.090042 26 C 4.703976 8.722151 12.439992 6.560451 7.724613 27 C 4.975927 8.071054 11.084330 4.923597 6.700751 28 C 6.078851 9.998646 13.545579 7.484096 8.744308 29 C 6.293704 9.434044 12.306364 6.093270 7.850793 30 C 6.767361 10.324075 13.490236 7.287879 8.805441 31 C 8.192129 11.714621 14.750397 8.513098 10.042308 32 H 2.768075 2.334148 6.073397 3.304697 4.108408 33 H 3.279257 3.895067 7.443584 2.595741 2.072996 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382078 4.949546 6.938160 2.533826 5.195792 36 H 4.783434 3.898567 5.446909 3.106337 5.176052 37 H 3.817929 4.593900 7.066409 3.849429 5.940391 38 H 5.212337 4.606789 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937719 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457063 42 H 5.872050 3.465962 6.136065 4.881243 2.131899 43 H 2.446990 6.818253 11.112128 6.188162 6.699278 44 H 8.012793 6.391737 7.120601 4.611688 3.131302 45 H 4.435238 8.691419 12.674396 7.053093 7.960775 46 H 4.906616 7.457483 10.165178 4.003572 6.059356 47 H 6.777928 10.852814 14.536721 8.520227 9.643211 48 H 7.117244 9.915340 12.429114 6.252243 8.165032 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954735 2.254490 0.000000 9 N 7.612480 10.687213 12.670857 0.000000 10 C 3.232169 2.974923 4.500669 10.387164 0.000000 11 C 2.496567 4.452530 5.943762 10.051601 1.562155 12 C 3.580219 2.428534 3.609047 10.431950 1.547242 13 C 4.673629 3.425573 4.414789 11.831375 1.535104 14 C 3.026748 5.382882 7.028795 10.102140 2.553499 15 C 1.298708 4.886915 6.494040 8.872418 2.558436 16 C 5.522931 4.316389 4.697884 12.930300 2.577881 17 C 5.502530 3.707319 4.733087 12.227384 2.548493 18 C 1.377410 5.985778 7.750059 6.865668 4.442676 19 C 6.853699 5.239607 5.250772 14.227873 3.868017 20 C 6.837831 4.736624 5.279768 13.581420 3.844575 21 C 6.050852 2.198907 1.324127 12.266699 3.605853 22 C 2.315013 6.473070 7.942379 7.775022 4.817372 23 C 7.398136 5.389906 5.500542 14.501211 4.333159 24 C 2.454108 6.699935 8.594382 5.395640 5.552542 25 C 6.391856 1.323749 1.353444 11.718737 4.127126 26 C 3.744475 7.867201 9.648159 4.833093 6.837153 27 C 2.830260 6.520019 8.595233 4.834193 5.618921 28 C 4.879041 8.727422 10.574282 3.510996 7.937351 29 C 4.215601 7.530070 9.619207 3.511841 6.911019 30 C 5.072751 8.581188 10.565678 2.592061 7.974747 31 C 6.467488 9.712980 11.701915 1.163303 9.292474 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958988 2.733403 4.160834 9.456382 2.160460 34 H 4.064212 3.303346 3.920077 11.116349 2.194224 35 H 2.798593 5.290655 7.175680 9.320292 2.832341 36 H 4.064587 5.509794 6.985937 11.067871 2.767949 37 H 3.259613 6.386871 7.987788 10.143534 3.502252 38 H 3.787304 1.919167 4.053386 9.723019 1.934200 39 H 5.276740 3.551238 4.963421 11.527755 2.709451 40 H 7.584705 6.076561 5.807845 15.066009 4.730802 41 H 7.580112 5.311260 5.864856 13.992369 4.714054 42 H 6.404355 3.228132 2.152663 12.874580 4.015819 43 H 3.358992 7.333583 8.684879 7.746748 5.836997 44 H 7.093859 2.103204 2.150176 11.876329 4.960919 45 H 4.108619 8.268844 9.891048 5.633875 7.126024 46 H 2.449194 5.792171 7.950401 5.653489 4.842530 47 H 5.845617 9.669605 11.438263 3.493412 8.914256 48 H 4.844462 7.677818 9.828059 3.495099 7.240499 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819914 4.490294 17 C 3.572879 3.639500 1.397064 3.633133 4.921608 18 C 3.675766 4.451833 5.913231 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839296 5.828560 20 C 4.747304 4.805848 2.442662 4.686894 6.174395 21 C 4.909166 2.534299 3.632318 6.128110 5.437427 22 C 3.914456 4.586221 6.197324 4.756418 2.438978 23 C 5.073499 5.090021 2.798169 5.180840 6.531313 24 C 4.941633 5.573348 7.050610 5.333501 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703756 8.343258 6.612492 4.731477 27 C 5.222219 5.834048 7.068991 5.375104 4.122396 28 C 7.364123 7.833498 9.448033 7.687377 5.979006 29 C 6.584770 7.100642 8.339046 6.647895 5.508026 30 C 7.546806 8.012300 9.451807 7.708007 6.309100 31 C 8.921244 9.334570 10.751228 9.014042 7.719610 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129722 35 H 2.166750 4.187725 3.544576 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222501 2.409612 2.734850 3.784895 3.750725 39 H 3.763580 3.871651 2.130677 3.648699 4.949811 40 H 5.148918 5.092491 3.427728 5.613997 6.467835 41 H 5.631540 5.712858 3.427753 5.394954 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623988 43 H 4.948574 5.465053 7.199215 5.796235 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982485 45 H 6.359827 6.873495 8.608863 6.922729 4.862774 46 H 4.569120 5.243235 6.226860 4.610529 3.714436 47 H 8.303690 8.731642 10.430330 8.664112 6.875784 48 H 7.047566 7.537466 8.590393 6.974396 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777041 4.309826 6.823125 4.539405 4.998128 22 C 6.662060 7.301170 1.373723 8.014505 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806377 1.470258 9.272537 9.174835 25 C 4.909012 4.344962 7.247162 5.582475 5.079247 26 C 9.131668 9.162796 2.511226 10.497560 10.528368 27 C 8.125579 7.591362 2.482171 9.426575 8.962058 28 C 10.328403 10.158291 3.780536 11.686686 11.536701 29 C 9.446776 8.760192 3.762194 10.730760 10.120541 30 C 10.475692 9.983816 4.273635 11.798666 11.357604 31 C 11.821381 11.201804 5.702373 13.129900 12.565847 32 H 2.737747 3.855372 4.307987 3.968565 4.822489 33 H 4.139715 4.492841 3.626004 5.471877 5.749543 34 H 2.893114 4.123379 4.791459 4.169901 5.118118 35 H 4.555174 3.846203 4.095799 5.573924 4.995649 36 H 3.355007 3.006758 5.346975 4.136724 3.847509 37 H 4.532976 4.634491 4.297242 5.494612 5.578278 38 H 4.023925 2.903511 4.935344 5.079332 4.224093 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709091 4.802754 7.097804 4.399695 5.370547 43 H 7.580679 8.340837 2.220200 8.922201 9.592992 44 H 5.795695 4.895662 7.950362 6.365756 5.536675 45 H 9.252842 9.552683 2.745432 10.621685 10.892858 46 H 7.366175 6.634789 2.669534 8.621638 7.993188 47 H 11.257979 11.186918 4.656071 12.625297 12.564313 48 H 9.788221 8.844369 4.629661 11.017204 10.171130 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.076297 8.854078 0.000000 24 C 7.812883 2.538933 9.809070 0.000000 25 C 2.090476 7.665115 5.632908 7.936429 0.000000 26 C 8.854095 3.027681 11.109455 1.403571 9.051328 27 C 7.977898 3.776791 9.771474 1.403093 7.746573 28 C 9.890343 4.411200 12.214855 2.425722 9.873849 29 C 9.111297 4.959019 11.006283 2.426447 8.688003 30 C 10.011924 5.219549 12.173844 2.803580 9.712875 31 C 11.236792 6.624658 13.444649 4.232337 10.787640 32 H 4.950064 4.212255 4.841749 5.688401 6.038218 33 H 3.199773 3.826414 6.132547 4.651819 3.870961 34 H 2.647395 4.612487 5.109530 6.054372 4.137541 35 H 6.407855 4.868180 5.731310 4.899213 6.525042 36 H 6.153345 5.780612 4.319327 6.397744 6.581118 37 H 7.009289 4.632292 5.934589 5.357822 7.592442 38 H 3.677858 5.671858 5.127316 5.626447 3.140402 39 H 4.690081 7.285656 3.373301 7.430878 4.281889 40 H 5.052409 8.513975 2.162603 9.986600 6.332228 41 H 5.781130 9.439607 2.145292 9.847990 5.544024 42 H 1.081150 6.945810 5.172682 8.202868 3.150063 43 H 7.615147 1.080629 9.825359 2.948840 8.472400 44 H 3.136140 8.483325 6.223774 8.498360 1.081456 45 H 9.005914 2.731112 11.351982 2.165336 9.430398 46 H 7.377169 4.041458 8.868303 2.147003 7.039521 47 H 10.741242 5.070965 13.204114 3.408790 10.785233 48 H 9.438691 5.900826 11.160659 3.409767 8.789019 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077184 7.520988 8.393964 33 H 5.726881 4.968762 6.830260 6.206180 7.042069 34 H 7.077974 6.518590 8.298401 7.825355 8.634177 35 H 6.239163 4.685545 7.179517 5.872969 7.027571 36 H 7.693931 6.363908 8.753246 7.604932 8.719594 37 H 6.520991 5.546251 7.618183 6.798608 7.744327 38 H 6.947232 5.287109 7.803129 6.362831 7.553241 39 H 8.816963 7.036626 9.704627 8.113040 9.396326 40 H 11.152705 10.249105 12.390737 11.580717 12.592611 41 H 11.227074 9.504577 12.162632 10.585359 11.875647 42 H 9.175446 8.528817 10.291982 9.718056 10.544307 43 H 2.920387 4.323118 4.256626 5.323691 5.300931 44 H 9.611885 8.158350 10.322149 8.977869 10.035269 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359698 3.254423 0.000000 34 H 9.995468 2.607711 1.779207 0.000000 35 H 8.269378 3.059453 4.260698 4.746757 0.000000 36 H 9.998988 2.497797 4.715412 4.528807 1.776171 37 H 9.053549 2.474963 4.853546 4.877972 1.774253 38 H 8.720697 4.034410 2.598004 3.460426 3.488482 39 H 10.545592 4.314893 4.529923 4.582022 3.542642 40 H 13.950585 4.493967 6.149611 4.651046 6.443977 41 H 13.021045 5.801967 6.602777 6.117937 5.556884 42 H 11.815299 4.914420 3.582831 2.547754 6.843741 43 H 6.635427 5.144817 4.667962 5.394801 5.924295 44 H 11.012717 6.969254 4.765679 5.189724 7.119829 45 H 4.581345 6.841917 5.913956 7.086160 6.709242 46 H 4.597525 5.574531 4.499307 6.023902 3.819637 47 H 2.675549 8.954861 7.709736 9.131200 8.201758 48 H 2.676029 8.049924 6.707756 8.356740 6.084893 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987551 4.819919 0.000000 39 H 3.163702 4.706425 2.416180 0.000000 40 H 4.939766 6.139091 6.057677 4.950980 0.000000 41 H 4.517948 6.285419 4.772615 2.499322 4.300204 42 H 6.420322 7.186803 4.508976 5.358835 4.694186 43 H 6.815407 5.592003 6.667465 8.346798 9.353479 44 H 7.264905 8.338173 3.664635 4.667076 7.150656 45 H 8.008668 6.741351 7.464002 9.318906 11.187801 46 H 5.527949 4.924933 4.392458 6.023770 9.496649 47 H 9.741298 8.536257 8.827622 10.760008 13.291279 48 H 7.847338 7.205667 6.459303 8.091261 11.925084 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610269 0.000000 44 H 5.812580 4.167134 9.292800 0.000000 45 H 11.663410 9.204498 2.256690 10.073578 0.000000 46 H 8.488650 7.991810 4.794803 7.426629 4.297771 47 H 13.212226 11.095291 4.704870 11.240295 2.452713 48 H 10.531478 10.134456 6.345763 8.960479 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799729736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2872 1678. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000604 -0.000003082 -0.000002114 2 9 0.000000399 -0.000002215 -0.000000463 3 9 -0.000000317 0.000001472 0.000000230 4 8 -0.000000279 0.000001510 0.000000618 5 7 0.000000046 -0.000000867 0.000002926 6 7 -0.000000019 -0.000000361 -0.000001436 7 7 -0.000000132 0.000000351 0.000003873 8 7 0.000000010 -0.000000931 0.000005359 9 7 -0.000000342 0.000002220 -0.000000588 10 6 -0.000000051 0.000000109 0.000000243 11 6 0.000000161 -0.000000402 -0.000001562 12 6 0.000000200 -0.000001248 0.000001326 13 6 -0.000000128 0.000000427 0.000000225 14 6 -0.000000146 0.000001078 -0.000002727 15 6 0.000000188 -0.000000971 -0.000001694 16 6 0.000000209 -0.000000657 -0.000000238 17 6 -0.000000339 0.000001992 0.000000582 18 6 0.000000345 -0.000001193 -0.000001553 19 6 0.000000009 -0.000000399 -0.000000161 20 6 -0.000000410 0.000002363 0.000000543 21 6 0.000000303 -0.000001849 0.000003909 22 6 0.000000513 -0.000002765 -0.000001950 23 6 -0.000000162 0.000001135 0.000000327 24 6 0.000000098 -0.000000503 -0.000001443 25 6 -0.000000171 0.000000256 0.000005127 26 6 0.000000363 -0.000001372 -0.000001677 27 6 -0.000000133 0.000001125 -0.000000946 28 6 0.000000170 -0.000000641 -0.000001674 29 6 -0.000000153 0.000001816 -0.000000588 30 6 -0.000000038 0.000000928 -0.000000987 31 6 -0.000000553 0.000001545 -0.000000635 32 1 0.000000300 -0.000001319 -0.000001977 33 1 0.000000196 -0.000001431 0.000001416 34 1 0.000000399 -0.000002387 0.000000972 35 1 -0.000000300 0.000001993 -0.000002385 36 1 -0.000000208 0.000001542 -0.000002731 37 1 -0.000000022 0.000000676 -0.000003986 38 1 -0.000000292 0.000001526 0.000001781 39 1 -0.000000544 0.000002913 0.000000790 40 1 0.000000263 -0.000001332 -0.000000369 41 1 -0.000000653 0.000003551 0.000000833 42 1 0.000000390 -0.000002861 0.000003602 43 1 0.000000740 -0.000003766 -0.000002160 44 1 -0.000000376 0.000001249 0.000006076 45 1 0.000000488 -0.000002650 -0.000002027 46 1 -0.000000316 0.000001795 -0.000000721 47 1 0.000000244 -0.000001409 -0.000001669 48 1 -0.000000556 0.000003039 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001650 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 0.000000040 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= -4.55D-12 DEPred=-4.22D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.36917117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22614 0.77386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 -0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 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-0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 0.00000 2.07346 A74 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 -0.00000 0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A80 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 -0.00000 0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 -0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40044 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 -0.00000 0.00000 0.00000 3.11309 D9 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 -0.00000 0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 -0.00000 0.00000 -0.00000 1.10346 D12 -3.12112 -0.00000 -0.00000 0.00000 -0.00000 -3.12112 D13 2.12440 -0.00000 -0.00000 0.00000 -0.00000 2.12440 D14 -2.07224 -0.00000 -0.00000 0.00000 -0.00000 -2.07224 D15 -0.01364 -0.00000 -0.00000 0.00000 -0.00000 -0.01364 D16 -0.00409 0.00000 -0.00000 0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 -0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 0.00000 0.00000 -0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 -0.00000 0.00000 -3.11941 D22 0.00416 -0.00000 -0.00000 0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 -0.00000 0.00000 0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 -0.00000 -0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 -0.00000 -0.00001 0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 -0.00001 0.00000 -0.00000 1.24954 D32 -2.98549 0.00000 -0.00001 0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 -0.00000 0.00000 -0.00000 -2.99048 D34 -0.82066 -0.00000 -0.00001 0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 -0.00001 0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00000 0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 -0.00001 0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 -0.00000 0.00000 -0.00000 -0.88932 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 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0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 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=-1.482746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716890 2.570076 2 9 0 -3.569141 -1.124043 1.740376 3 9 0 -7.011478 -1.113601 -1.428637 4 8 0 -0.871652 0.275433 -1.264322 5 7 0 -2.122060 2.042587 0.714923 6 7 0 1.547885 -1.021103 0.236551 7 7 0 -1.813696 2.737681 -0.402164 8 7 0 -3.474233 3.765183 0.724593 9 7 0 8.648125 0.957614 -1.666372 10 6 0 -1.559276 -0.214790 -0.140722 11 6 0 -0.888226 -1.566562 0.262679 12 6 0 -1.431724 0.804092 1.016675 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806525 -2.523766 -0.929617 15 6 0 0.476513 -1.386722 0.873048 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518356 -0.256804 -1.770155 18 6 0 2.650205 -0.972070 1.061018 19 6 0 -5.304777 -1.125908 0.179658 20 6 0 -4.850681 -0.470460 -2.111012 21 6 0 -3.113217 2.666950 1.370244 22 6 0 2.403006 -1.318247 2.367222 23 6 0 -5.723125 -0.901915 -1.123821 24 6 0 3.945437 -0.566072 0.496041 25 6 0 -2.654850 3.758620 -0.352616 26 6 0 5.122844 -0.581231 1.259910 27 6 0 4.015308 -0.150131 -0.842159 28 6 0 6.332344 -0.190433 0.709809 29 6 0 5.219920 0.242397 -1.403883 30 6 0 6.388324 0.225278 -0.629183 31 6 0 7.633871 0.628843 -1.201106 32 1 0 -1.530543 -2.010858 1.029095 33 1 0 -0.372752 1.027409 1.169503 34 1 0 -1.852045 0.410578 1.942022 35 1 0 -0.151252 -2.114467 -1.699839 36 1 0 -1.797565 -2.688151 -1.360249 37 1 0 -0.407134 -3.488998 -0.607518 38 1 0 -1.065083 1.231402 -1.326231 39 1 0 -2.813444 0.072262 -2.525211 40 1 0 -5.990430 -1.464570 0.947125 41 1 0 -5.210741 -0.308477 -3.120711 42 1 0 -3.527636 2.296583 2.297590 43 1 0 3.086167 -1.357600 3.203584 44 1 0 -2.668023 4.520420 -1.120102 45 1 0 5.101841 -0.905893 2.294911 46 1 0 3.106825 -0.138635 -1.433636 47 1 0 7.236273 -0.206988 1.309246 48 1 0 5.262420 0.563507 -2.439282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081772 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804532 7 N 5.937198 4.752366 6.550035 2.773704 1.351343 8 N 7.162659 4.994533 6.399300 4.786186 2.189932 9 N 9.353059 12.853047 15.797773 9.552652 11.083530 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655303 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965120 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008093 10.152977 5.143084 5.873800 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138140 5.197245 6.608141 25 C 7.079324 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722161 12.439995 6.560457 7.724640 27 C 4.975927 8.071051 11.084324 4.923586 6.700732 28 C 6.078851 9.998655 13.545581 7.484101 8.744333 29 C 6.293703 9.434041 12.306358 6.093260 7.850777 30 C 6.767360 10.324078 13.490234 7.287877 8.805445 31 C 8.192128 11.714623 14.750394 8.513096 10.042312 32 H 2.768075 2.334148 6.073399 3.304698 4.108408 33 H 3.279255 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311740 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938155 2.533826 5.195792 36 H 4.783435 3.898562 5.446905 3.106340 5.176052 37 H 3.817930 4.593898 7.066407 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872053 3.465963 6.136064 4.881242 2.131899 43 H 2.446991 6.818258 11.112130 6.188159 6.699279 44 H 8.012791 6.391738 7.120603 4.611688 3.131302 45 H 4.435237 8.691434 12.674401 7.053104 7.960819 46 H 4.906616 7.457473 10.165169 4.003548 6.059313 47 H 6.777928 10.852826 14.536725 8.520236 9.643247 48 H 7.117243 9.915333 12.429105 6.252227 8.165000 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687215 12.670861 0.000000 10 C 3.232170 2.974923 4.500668 10.387164 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580223 2.428534 3.609047 10.431954 1.547241 13 C 4.673629 3.425574 4.414789 11.831374 1.535104 14 C 3.026746 5.382883 7.028795 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930301 2.577881 17 C 5.502529 3.707319 4.733086 12.227381 2.548493 18 C 1.377410 5.985780 7.750064 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227873 3.868017 20 C 6.837829 4.736625 5.279767 13.581417 3.844575 21 C 6.050857 2.198907 1.324127 12.266704 3.605853 22 C 2.315013 6.473070 7.942382 7.775021 4.817372 23 C 7.398136 5.389907 5.500542 14.501209 4.333159 24 C 2.454108 6.699938 8.594388 5.395640 5.552543 25 C 6.391858 1.323749 1.353444 11.718739 4.127126 26 C 3.744473 7.867226 9.648192 4.833092 6.837161 27 C 2.830262 6.519995 8.595209 4.834193 5.618913 28 C 4.879040 8.727445 10.574312 3.510996 7.937358 29 C 4.215602 7.530049 9.619186 3.511841 6.911013 30 C 5.072752 8.581190 10.565683 2.592061 7.974747 31 C 6.467488 9.712982 11.701919 1.163303 9.292474 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958993 2.733403 4.160834 9.456388 2.160460 34 H 4.064218 3.303346 3.920077 11.116354 2.194224 35 H 2.798592 5.290655 7.175679 9.320292 2.832341 36 H 4.064586 5.509795 6.985936 11.067871 2.767949 37 H 3.259611 6.386871 7.987788 10.143533 3.502252 38 H 3.787304 1.919166 4.053385 9.723017 1.934201 39 H 5.276738 3.551237 4.963420 11.527751 2.709451 40 H 7.584706 6.076562 5.807847 15.066009 4.730802 41 H 7.580110 5.311261 5.864855 13.992364 4.714054 42 H 6.404361 3.228132 2.152663 12.874587 4.015819 43 H 3.358992 7.333581 8.684880 7.746746 5.836997 44 H 7.093861 2.103204 2.150176 11.876330 4.960919 45 H 4.108615 8.268887 9.891101 5.633875 7.126037 46 H 2.449198 5.792120 7.950351 5.653489 4.842513 47 H 5.845615 9.669640 11.438309 3.493412 8.914267 48 H 4.844465 7.677779 9.828018 3.495098 7.240487 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586224 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573353 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703778 8.343264 6.612480 4.731476 27 C 5.222220 5.834035 7.068985 5.375115 4.122397 28 C 7.364121 7.833517 9.448038 7.687367 5.979005 29 C 6.584771 7.100632 8.339040 6.647905 5.508026 30 C 7.546806 8.012304 9.451806 7.708006 6.309100 31 C 8.921244 9.334574 10.751227 9.014041 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465054 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873529 8.608873 6.922708 4.862771 46 H 4.569124 5.243204 6.226846 4.610553 3.714438 47 H 8.303687 8.731670 10.430339 8.664097 6.875783 48 H 7.047568 7.537445 8.590382 6.974413 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823131 4.539406 4.998126 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247165 5.582476 5.079247 26 C 9.131675 9.162799 2.511226 10.497565 10.528370 27 C 8.125573 7.591354 2.482171 9.426570 8.962051 28 C 10.328410 10.158293 3.780536 11.686691 11.536702 29 C 9.446772 8.760185 3.762194 10.730755 10.120534 30 C 10.475693 9.983813 4.273635 11.798666 11.357601 31 C 11.821382 11.201801 5.702373 13.129899 12.565844 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791465 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995644 36 H 3.355003 3.006758 5.346973 4.136719 3.847508 37 H 4.532974 4.634490 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709091 4.802752 7.097811 4.399695 5.370545 43 H 7.580682 8.340837 2.220200 8.922205 9.592993 44 H 5.795696 4.895662 7.950363 6.365757 5.536676 45 H 9.252853 9.552689 2.745431 10.621694 10.892862 46 H 7.366164 6.634775 2.669534 8.621628 7.993176 47 H 11.257988 11.186923 4.656070 12.625304 12.564316 48 H 9.788212 8.844358 4.629661 11.017196 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812890 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632909 7.936433 0.000000 26 C 8.854126 3.027681 11.109458 1.403571 9.051357 27 C 7.977878 3.776790 9.771468 1.403093 7.746547 28 C 9.890371 4.411200 12.214857 2.425722 9.873876 29 C 9.111280 4.959018 11.006277 2.426447 8.687980 30 C 10.011930 5.219548 12.173842 2.803580 9.712877 31 C 11.236798 6.624657 13.444647 4.232337 10.787642 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199773 3.826417 6.132547 4.651826 3.870960 34 H 2.647395 4.612493 5.109530 6.054379 4.137541 35 H 6.407855 4.868180 5.731305 4.899211 6.525042 36 H 6.153344 5.780612 4.319324 6.397742 6.581118 37 H 7.009288 4.632291 5.934587 5.357818 7.592441 38 H 3.677857 5.671856 5.127316 5.626446 3.140401 39 H 4.690079 7.285655 3.373301 7.430875 4.281887 40 H 5.052410 8.513979 2.162603 9.986602 6.332230 41 H 5.781129 9.439607 2.145292 9.847987 5.544024 42 H 1.081150 6.945816 5.172681 8.202877 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472399 44 H 3.136140 8.483325 6.223776 8.498363 1.081456 45 H 9.005964 2.731113 11.351988 2.165336 9.430447 46 H 7.377125 4.041456 8.868293 2.147004 7.039468 47 H 10.741284 5.070965 13.204119 3.408789 10.785275 48 H 9.438657 5.900824 11.160650 3.409767 8.788976 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141690 8.077182 7.520990 8.393964 33 H 5.726907 4.968747 6.830283 6.206169 7.042075 34 H 7.077996 6.518581 8.298421 7.825348 8.634183 35 H 6.239151 4.685557 7.179507 5.872980 7.027571 36 H 7.693920 6.363918 8.753237 7.604941 8.719593 37 H 6.520970 5.546267 7.618166 6.798622 7.744325 38 H 6.947244 5.287091 7.803140 6.362816 7.553240 39 H 8.816964 7.036617 9.704628 8.113031 9.396322 40 H 11.152711 10.249101 12.390742 11.580714 12.592612 41 H 11.227075 9.504570 12.162632 10.585351 11.875643 42 H 9.175478 8.528801 10.292012 9.718041 10.544314 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611915 8.158322 10.322176 8.977843 10.035271 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359703 3.254422 0.000000 34 H 9.995474 2.607710 1.779207 0.000000 35 H 8.269378 3.059453 4.260701 4.746757 0.000000 36 H 9.998988 2.497797 4.715413 4.528806 1.776171 37 H 9.053548 2.474963 4.853547 4.877972 1.774253 38 H 8.720695 4.034410 2.598004 3.460426 3.488483 39 H 10.545588 4.314894 4.529922 4.582021 3.542639 40 H 13.950586 4.493968 6.149611 4.651046 6.443973 41 H 13.021041 5.801969 6.602777 6.117936 5.556880 42 H 11.815307 4.914419 3.582832 2.547754 6.843740 43 H 6.635425 5.144818 4.667962 5.394806 5.924296 44 H 11.012718 6.969254 4.765678 5.189724 7.119829 45 H 4.581345 6.841911 5.913997 7.086195 6.709221 46 H 4.597525 5.574535 4.499272 6.023877 3.819665 47 H 2.675549 8.954858 7.709768 9.131228 8.201743 48 H 2.676028 8.049927 6.707733 8.356723 6.084912 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706426 2.416180 0.000000 40 H 4.939761 6.139089 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694186 43 H 6.815407 5.592004 6.667461 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667075 7.150659 45 H 8.008648 6.741315 7.464024 9.318911 11.187811 46 H 5.527971 4.924969 4.392420 6.023754 9.496640 47 H 9.741284 8.536232 8.827639 10.760012 13.291287 48 H 7.847355 7.205692 6.459277 8.091248 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812580 4.167134 9.292797 0.000000 45 H 11.663413 9.204549 2.256694 10.073627 0.000000 46 H 8.488638 7.991772 4.794800 7.426572 4.297770 47 H 13.212228 11.095334 4.704870 11.240338 2.452714 48 H 10.531467 10.134426 6.345759 8.960431 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799377004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2793 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3386 2503. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000594 -0.000003087 -0.000002055 2 9 0.000000398 -0.000002208 -0.000000498 3 9 -0.000000254 0.000001481 0.000000255 4 8 -0.000000250 0.000001448 0.000000619 5 7 0.000000102 -0.000000948 0.000002973 6 7 0.000000046 -0.000000277 -0.000001420 7 7 -0.000000141 0.000000490 0.000003689 8 7 0.000000074 -0.000001035 0.000005341 9 7 -0.000000397 0.000002208 -0.000000563 10 6 0.000000006 0.000000120 0.000000137 11 6 0.000000130 -0.000000402 -0.000001588 12 6 0.000000209 -0.000001334 0.000001358 13 6 -0.000000054 0.000000462 0.000000237 14 6 -0.000000125 0.000001066 -0.000002743 15 6 0.000000285 -0.000001006 -0.000001703 16 6 0.000000136 -0.000000714 -0.000000046 17 6 -0.000000429 0.000001994 0.000000450 18 6 0.000000244 -0.000001223 -0.000001622 19 6 0.000000026 -0.000000394 -0.000000156 20 6 -0.000000419 0.000002355 0.000000583 21 6 0.000000118 -0.000001659 0.000003980 22 6 0.000000531 -0.000002772 -0.000001980 23 6 -0.000000201 0.000001154 0.000000227 24 6 0.000000133 -0.000000510 -0.000001370 25 6 -0.000000172 0.000000260 0.000005189 26 6 0.000000279 -0.000001378 -0.000001664 27 6 -0.000000184 0.000001090 -0.000000928 28 6 0.000000131 -0.000000691 -0.000001448 29 6 -0.000000289 0.000001800 -0.000000713 30 6 -0.000000129 0.000000911 -0.000000975 31 6 -0.000000237 0.000001641 -0.000000775 32 1 0.000000260 -0.000001305 -0.000001959 33 1 0.000000240 -0.000001431 0.000001413 34 1 0.000000380 -0.000002408 0.000001011 35 1 -0.000000298 0.000002001 -0.000002383 36 1 -0.000000214 0.000001547 -0.000002725 37 1 -0.000000027 0.000000690 -0.000003975 38 1 -0.000000332 0.000001529 0.000001815 39 1 -0.000000524 0.000002914 0.000000794 40 1 0.000000254 -0.000001331 -0.000000368 41 1 -0.000000641 0.000003550 0.000000851 42 1 0.000000424 -0.000002877 0.000003596 43 1 0.000000717 -0.000003767 -0.000002169 44 1 -0.000000365 0.000001226 0.000006083 45 1 0.000000508 -0.000002611 -0.000002061 46 1 -0.000000300 0.000001771 -0.000000720 47 1 0.000000290 -0.000001376 -0.000001661 48 1 -0.000000531 0.000003033 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 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= 5.91D-12 DEPred=-1.48D-11 R=-3.99D-01 Trust test=-3.99D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.64198628D-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: 0.72504 0.27496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.509823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716877 2.570078 2 9 0 -3.569143 -1.124051 1.740372 3 9 0 -7.011474 -1.113605 -1.428649 4 8 0 -0.871651 0.275442 -1.264316 5 7 0 -2.122069 2.042587 0.714932 6 7 0 1.547887 -1.021100 0.236551 7 7 0 -1.813702 2.737687 -0.402151 8 7 0 -3.474248 3.765178 0.724603 9 7 0 8.648132 0.957591 -1.666381 10 6 0 -1.559277 -0.214786 -0.140718 11 6 0 -0.888224 -1.566557 0.262679 12 6 0 -1.431730 0.804093 1.016682 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806522 -2.523759 -0.929618 15 6 0 0.476515 -1.386716 0.873049 16 6 0 -3.968857 -0.899541 0.467970 17 6 0 -3.518353 -0.256799 -1.770156 18 6 0 2.650207 -0.972065 1.061018 19 6 0 -5.304776 -1.125914 0.179650 20 6 0 -4.850677 -0.470457 -2.111016 21 6 0 -3.113231 2.666944 1.370252 22 6 0 2.403006 -1.318236 2.367223 23 6 0 -5.723122 -0.901918 -1.123829 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654861 3.758622 -0.352602 26 6 0 5.122844 -0.581216 1.259913 27 6 0 4.015314 -0.150151 -0.842167 28 6 0 6.332345 -0.190424 0.709809 29 6 0 5.219928 0.242372 -1.403893 30 6 0 6.388328 0.225266 -0.629189 31 6 0 7.633877 0.628825 -1.201114 32 1 0 -1.530540 -2.010857 1.029094 33 1 0 -0.372758 1.027412 1.169513 34 1 0 -1.852052 0.410575 1.942027 35 1 0 -0.151250 -2.114457 -1.699840 36 1 0 -1.797562 -2.688145 -1.360250 37 1 0 -0.407128 -3.488991 -0.607522 38 1 0 -1.065084 1.231411 -1.326222 39 1 0 -2.813441 0.072272 -2.525209 40 1 0 -5.990429 -1.464581 0.947114 41 1 0 -5.210735 -0.308470 -3.120716 42 1 0 -3.527652 2.296572 2.297595 43 1 0 3.086167 -1.357586 3.203586 44 1 0 -2.668034 4.520425 -1.120086 45 1 0 5.101838 -0.905861 2.294918 46 1 0 3.106834 -0.138665 -1.433647 47 1 0 7.236272 -0.206968 1.309250 48 1 0 5.262430 0.563465 -2.439296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334424 8.720327 3.128544 4.804540 7 N 5.937190 4.752368 6.550036 2.773705 1.351343 8 N 7.162652 4.994532 6.399296 4.786185 2.189932 9 N 9.353059 12.853055 15.797773 9.552656 11.083551 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400787 5.655308 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836207 6.109230 4.205343 1.342262 22 C 1.712383 6.008096 10.152978 5.143080 5.873798 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637320 11.138140 5.197245 6.608151 25 C 7.079316 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722164 12.439994 6.560454 7.724643 27 C 4.975927 8.071058 11.084325 4.923592 6.700755 28 C 6.078851 9.998659 13.545581 7.484100 8.744340 29 C 6.293704 9.434049 12.306359 6.093267 7.850803 30 C 6.767360 10.324084 13.490234 7.287880 8.805463 31 C 8.192128 11.714631 14.750394 8.513100 10.042332 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279246 3.895068 7.443584 2.595742 2.072996 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938150 2.533827 5.195793 36 H 4.783438 3.898557 5.446901 3.106343 5.176051 37 H 3.817937 4.593896 7.066405 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465960 6.136059 4.881241 2.131899 43 H 2.446991 6.818262 11.112132 6.188154 6.699276 44 H 8.012783 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691435 12.674401 7.053098 7.960812 46 H 4.906616 7.457482 10.165170 4.003560 6.059346 47 H 6.777928 10.852830 14.536724 8.520233 9.643249 48 H 7.117244 9.915343 12.429106 6.252238 8.165034 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687235 12.670890 0.000000 10 C 3.232173 2.974924 4.500668 10.387170 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431970 1.547241 13 C 4.673631 3.425575 4.414787 11.831378 1.535104 14 C 3.026743 5.382884 7.028793 10.102133 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930306 2.577881 17 C 5.502529 3.707320 4.733083 12.227382 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227876 3.868017 20 C 6.837829 4.736625 5.279763 13.581416 3.844575 21 C 6.050865 2.198907 1.324127 12.266731 3.605852 22 C 2.315013 6.473066 7.942381 7.775021 4.817371 23 C 7.398136 5.389908 5.500538 14.501210 4.333159 24 C 2.454108 6.699946 8.594401 5.395640 5.552545 25 C 6.391865 1.323749 1.353444 11.718764 4.127126 26 C 3.744474 7.867226 9.648196 4.833092 6.837161 27 C 2.830262 6.520019 8.595238 4.834193 5.618921 28 C 4.879040 8.727449 10.574321 3.510996 7.937360 29 C 4.215602 7.530075 9.619218 3.511841 6.911021 30 C 5.072752 8.581207 10.565706 2.592061 7.974752 31 C 6.467488 9.713001 11.701946 1.163303 9.292480 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959003 2.733402 4.160835 9.456407 2.160460 34 H 4.064225 3.303346 3.920077 11.116371 2.194224 35 H 2.798589 5.290657 7.175678 9.320285 2.832340 36 H 4.064584 5.509798 6.985934 11.067865 2.767950 37 H 3.259605 6.386872 7.987787 10.143521 3.502252 38 H 3.787306 1.919167 4.053385 9.723027 1.934201 39 H 5.276738 3.551238 4.963417 11.527750 2.709451 40 H 7.584708 6.076563 5.807844 15.066013 4.730802 41 H 7.580109 5.311261 5.864851 13.992362 4.714054 42 H 6.404369 3.228132 2.152663 12.874614 4.015818 43 H 3.358992 7.333575 8.684879 7.746746 5.836995 44 H 7.093867 2.103204 2.150176 11.876356 4.960919 45 H 4.108616 8.268877 9.891094 5.633875 7.126034 46 H 2.449197 5.792155 7.950388 5.653489 4.842524 47 H 5.845615 9.669639 11.438313 3.493412 8.914266 48 H 4.844464 7.677815 9.828060 3.495098 7.240498 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941632 5.573362 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703781 8.343264 6.612480 4.731476 27 C 5.222219 5.834054 7.068989 5.375106 4.122397 28 C 7.364121 7.833523 9.448039 7.687366 5.979005 29 C 6.584770 7.100652 8.339045 6.647895 5.508026 30 C 7.546806 8.012318 9.451809 7.708000 6.309100 31 C 8.921244 9.334589 10.751231 9.014035 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359824 6.873524 8.608871 6.922713 4.862772 46 H 4.569122 5.243230 6.226853 4.610539 3.714438 47 H 8.303688 8.731672 10.430338 8.664098 6.875783 48 H 7.047567 7.537470 8.590389 6.974400 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823138 4.539403 4.998123 22 C 6.662065 7.301168 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344961 7.247169 5.582476 5.079246 26 C 9.131677 9.162797 2.511226 10.497567 10.528369 27 C 8.125579 7.591356 2.482171 9.426574 8.962052 28 C 10.328412 10.158292 3.780536 11.686693 11.536700 29 C 9.446777 8.760187 3.762194 10.730759 10.120535 30 C 10.475698 9.983814 4.273635 11.798669 11.357600 31 C 11.821386 11.201802 5.702373 13.129903 12.565843 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169900 5.118118 35 H 4.555167 3.846196 4.095797 5.573915 4.995640 36 H 3.354999 3.006758 5.346972 4.136715 3.847507 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802748 7.097820 4.399690 5.370540 43 H 7.580684 8.340835 2.220200 8.922207 9.592992 44 H 5.795696 4.895662 7.950367 6.365758 5.536675 45 H 9.252853 9.552686 2.745431 10.621694 10.892860 46 H 7.366171 6.634779 2.669534 8.621633 7.993178 47 H 11.257989 11.186921 4.656070 12.625305 12.564314 48 H 9.788219 8.844362 4.629661 11.017201 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812903 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632908 7.936443 0.000000 26 C 8.854131 3.027681 11.109458 1.403571 9.051358 27 C 7.977905 3.776791 9.771470 1.403093 7.746574 28 C 9.890381 4.411200 12.214857 2.425722 9.873882 29 C 9.111309 4.959018 11.006279 2.426447 8.688010 30 C 10.011952 5.219548 12.173843 2.803580 9.712897 31 C 11.236822 6.624657 13.444648 4.232337 10.787665 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826414 6.132547 4.651837 3.870960 34 H 2.647395 4.612494 5.109530 6.054389 4.137541 35 H 6.407854 4.868182 5.731300 4.899209 6.525042 36 H 6.153341 5.780613 4.319320 6.397740 6.581119 37 H 7.009287 4.632294 5.934586 5.357812 7.592442 38 H 3.677857 5.671851 5.127316 5.626449 3.140401 39 H 4.690076 7.285652 3.373301 7.430874 4.281886 40 H 5.052407 8.513982 2.162603 9.986605 6.332229 41 H 5.781125 9.439606 2.145292 9.847985 5.544022 42 H 1.081150 6.945818 5.172675 8.202891 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472394 44 H 3.136140 8.483321 6.223775 8.498372 1.081456 45 H 9.005959 2.731112 11.351987 2.165336 9.430437 46 H 7.377160 4.041457 8.868295 2.147004 7.039505 47 H 10.741289 5.070965 13.204118 3.408789 10.785276 48 H 9.438695 5.900825 11.160652 3.409767 8.789017 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809160 6.141689 8.077182 7.520989 8.393963 33 H 5.726910 4.968771 6.830290 6.206194 7.042092 34 H 7.078001 6.518599 8.298428 7.825367 8.634197 35 H 6.239153 4.685547 7.179506 5.872970 7.027566 36 H 7.693921 6.363910 8.753236 7.604932 8.719588 37 H 6.520971 5.546252 7.618163 6.798605 7.744315 38 H 6.947242 5.287104 7.803140 6.362830 7.553247 39 H 8.816961 7.036618 9.704625 8.113032 9.396321 40 H 11.152713 10.249105 12.390745 11.580718 12.592615 41 H 11.227072 9.504569 12.162629 10.585350 11.875641 42 H 9.175485 8.528827 10.292024 9.718071 10.544337 43 H 2.920388 4.323116 4.256625 5.323688 5.300929 44 H 9.611915 8.158348 10.322181 8.977874 10.035291 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359722 3.254421 0.000000 34 H 9.995489 2.607709 1.779207 0.000000 35 H 8.269372 3.059453 4.260703 4.746758 0.000000 36 H 9.998982 2.497796 4.715414 4.528804 1.776171 37 H 9.053536 2.474964 4.853548 4.877972 1.774253 38 H 8.720704 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314896 4.529922 4.582021 3.542637 40 H 13.950590 4.493969 6.149611 4.651046 6.443968 41 H 13.021038 5.801972 6.602777 6.117936 5.556876 42 H 11.815332 4.914417 3.582833 2.547754 6.843738 43 H 6.635425 5.144819 4.667958 5.394806 5.924298 44 H 11.012741 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841912 5.913991 7.086192 6.709227 46 H 4.597525 5.574533 4.499304 6.023901 3.819649 47 H 2.675549 8.954859 7.709771 9.131232 8.201744 48 H 2.676028 8.049925 6.707764 8.356747 6.084898 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358829 4.694181 43 H 6.815409 5.592007 6.667455 8.346793 9.353487 44 H 7.264908 8.338174 3.664635 4.667074 7.150659 45 H 8.008652 6.741323 7.464015 9.318906 11.187812 46 H 5.527959 4.924946 4.392442 6.023757 9.496645 47 H 9.741285 8.536232 8.827637 10.760008 13.291289 48 H 7.847343 7.205670 6.459297 8.091251 11.925082 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663410 9.204547 2.256692 10.073616 0.000000 46 H 8.488638 7.991805 4.794801 7.426610 4.297770 47 H 13.212225 11.095341 4.704870 11.240337 2.452713 48 H 10.531466 10.134463 6.345760 8.960474 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797114283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2425 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2313 1790. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003066 -0.000002138 2 9 0.000000398 -0.000002201 -0.000000502 3 9 -0.000000293 0.000001475 0.000000253 4 8 -0.000000291 0.000001478 0.000000624 5 7 0.000000103 -0.000000908 0.000002982 6 7 0.000000096 -0.000000244 -0.000001450 7 7 -0.000000222 0.000000331 0.000003832 8 7 -0.000000003 -0.000000934 0.000005357 9 7 -0.000000394 0.000002212 -0.000000569 10 6 -0.000000057 0.000000084 0.000000203 11 6 0.000000086 -0.000000338 -0.000001571 12 6 0.000000172 -0.000001241 0.000001390 13 6 -0.000000118 0.000000442 0.000000171 14 6 -0.000000118 0.000001060 -0.000002736 15 6 0.000000198 -0.000001104 -0.000001616 16 6 0.000000149 -0.000000692 -0.000000166 17 6 -0.000000316 0.000001980 0.000000614 18 6 0.000000274 -0.000001212 -0.000001608 19 6 0.000000108 -0.000000392 -0.000000086 20 6 -0.000000428 0.000002361 0.000000551 21 6 0.000000299 -0.000001860 0.000003946 22 6 0.000000551 -0.000002795 -0.000001981 23 6 -0.000000213 0.000001153 0.000000241 24 6 0.000000122 -0.000000499 -0.000001414 25 6 -0.000000126 0.000000333 0.000005096 26 6 0.000000255 -0.000001396 -0.000001667 27 6 -0.000000188 0.000001090 -0.000000896 28 6 0.000000159 -0.000000723 -0.000001364 29 6 -0.000000393 0.000001805 -0.000000750 30 6 -0.000000186 0.000000901 -0.000000956 31 6 -0.000000124 0.000001675 -0.000000814 32 1 0.000000285 -0.000001290 -0.000001984 33 1 0.000000202 -0.000001434 0.000001413 34 1 0.000000416 -0.000002393 0.000000971 35 1 -0.000000295 0.000001999 -0.000002390 36 1 -0.000000201 0.000001549 -0.000002723 37 1 -0.000000025 0.000000687 -0.000003975 38 1 -0.000000293 0.000001521 0.000001788 39 1 -0.000000540 0.000002902 0.000000783 40 1 0.000000234 -0.000001329 -0.000000383 41 1 -0.000000654 0.000003552 0.000000825 42 1 0.000000418 -0.000002863 0.000003593 43 1 0.000000715 -0.000003762 -0.000002167 44 1 -0.000000373 0.000001252 0.000006057 45 1 0.000000521 -0.000002627 -0.000002061 46 1 -0.000000286 0.000001787 -0.000000709 47 1 0.000000304 -0.000001385 -0.000001670 48 1 -0.000000520 0.000003059 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000024 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= 2.96D-11 DEPred=-2.51D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.92924145D-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: 0.43504 0.56496 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 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 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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 0.000009 0.000004 NO Predicted change in Energy=-2.924548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716889 2.570075 2 9 0 -3.569141 -1.124045 1.740375 3 9 0 -7.011478 -1.113601 -1.428639 4 8 0 -0.871651 0.275435 -1.264321 5 7 0 -2.122062 2.042586 0.714925 6 7 0 1.547885 -1.021102 0.236551 7 7 0 -1.813697 2.737683 -0.402161 8 7 0 -3.474236 3.765182 0.724596 9 7 0 8.648127 0.957610 -1.666373 10 6 0 -1.559276 -0.214789 -0.140721 11 6 0 -0.888225 -1.566561 0.262678 12 6 0 -1.431725 0.804091 1.016676 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806525 -2.523764 -0.929618 15 6 0 0.476514 -1.386721 0.873048 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518356 -0.256803 -1.770156 18 6 0 2.650205 -0.972069 1.061018 19 6 0 -5.304776 -1.125909 0.179657 20 6 0 -4.850681 -0.470459 -2.111013 21 6 0 -3.113219 2.666949 1.370246 22 6 0 2.403006 -1.318246 2.367222 23 6 0 -5.723125 -0.901915 -1.123823 24 6 0 3.945437 -0.566071 0.496041 25 6 0 -2.654852 3.758620 -0.352612 26 6 0 5.122843 -0.581225 1.259912 27 6 0 4.015310 -0.150138 -0.842162 28 6 0 6.332343 -0.190428 0.709810 29 6 0 5.219922 0.242389 -1.403886 30 6 0 6.388325 0.225276 -0.629184 31 6 0 7.633872 0.628840 -1.201107 32 1 0 -1.530542 -2.010858 1.029094 33 1 0 -0.372753 1.027409 1.169505 34 1 0 -1.852046 0.410576 1.942023 35 1 0 -0.151251 -2.114465 -1.699840 36 1 0 -1.797565 -2.688150 -1.360250 37 1 0 -0.407134 -3.488996 -0.607520 38 1 0 -1.065083 1.231404 -1.326230 39 1 0 -2.813444 0.072264 -2.525210 40 1 0 -5.990430 -1.464572 0.947123 41 1 0 -5.210740 -0.308475 -3.120712 42 1 0 -3.527638 2.296581 2.297592 43 1 0 3.086167 -1.357598 3.203584 44 1 0 -2.668025 4.520421 -1.120098 45 1 0 5.101839 -0.905880 2.294914 46 1 0 3.106828 -0.138647 -1.433640 47 1 0 7.236272 -0.206978 1.309249 48 1 0 5.262423 0.563493 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081770 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720327 3.128543 4.804533 7 N 5.937197 4.752366 6.550035 2.773704 1.351343 8 N 7.162658 4.994533 6.399299 4.786186 2.189932 9 N 9.353059 12.853049 15.797773 9.552653 11.083533 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965119 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152977 5.143083 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637316 11.138140 5.197245 6.608143 25 C 7.079323 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722160 12.439994 6.560456 7.724638 27 C 4.975927 8.071052 11.084325 4.923588 6.700738 28 C 6.078851 9.998655 13.545581 7.484101 8.744332 29 C 6.293704 9.434043 12.306359 6.093262 7.850783 30 C 6.767360 10.324079 13.490234 7.287878 8.805448 31 C 8.192128 11.714625 14.750394 8.513097 10.042316 32 H 2.768075 2.334148 6.073399 3.304698 4.108407 33 H 3.279254 3.895067 7.443584 2.595742 2.072996 34 H 3.419295 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949544 6.938154 2.533826 5.195792 36 H 4.783436 3.898562 5.446904 3.106340 5.176052 37 H 3.817932 4.593898 7.066407 3.849430 5.940391 38 H 5.212333 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465962 6.136063 4.881242 2.131899 43 H 2.446991 6.818259 11.112131 6.188158 6.699278 44 H 8.012790 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691433 12.674401 7.053102 7.960814 46 H 4.906616 7.457476 10.165170 4.003552 6.059323 47 H 6.777928 10.852826 14.536724 8.520235 9.643245 48 H 7.117244 9.915335 12.429106 6.252231 8.165009 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687219 12.670867 0.000000 10 C 3.232171 2.974924 4.500668 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580224 2.428534 3.609047 10.431957 1.547241 13 C 4.673630 3.425574 4.414789 11.831375 1.535104 14 C 3.026746 5.382883 7.028794 10.102139 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697884 12.930302 2.577881 17 C 5.502529 3.707319 4.733085 12.227382 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227874 3.868017 20 C 6.837829 4.736625 5.279766 13.581417 3.844575 21 C 6.050858 2.198907 1.324127 12.266709 3.605853 22 C 2.315013 6.473069 7.942381 7.775021 4.817372 23 C 7.398136 5.389907 5.500541 14.501209 4.333159 24 C 2.454108 6.699939 8.594390 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718744 4.127126 26 C 3.744474 7.867224 9.648190 4.833093 6.837160 27 C 2.830262 6.520002 8.595217 4.834193 5.618915 28 C 4.879040 8.727444 10.574311 3.510996 7.937358 29 C 4.215602 7.530056 9.619194 3.511841 6.911015 30 C 5.072752 8.581194 10.565687 2.592061 7.974748 31 C 6.467488 9.712986 11.701924 1.163303 9.292476 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958995 2.733403 4.160834 9.456391 2.160460 34 H 4.064219 3.303346 3.920077 11.116357 2.194224 35 H 2.798592 5.290655 7.175679 9.320291 2.832340 36 H 4.064585 5.509796 6.985936 11.067870 2.767949 37 H 3.259610 6.386871 7.987788 10.143531 3.502252 38 H 3.787304 1.919166 4.053385 9.723020 1.934201 39 H 5.276738 3.551237 4.963420 11.527751 2.709451 40 H 7.584706 6.076562 5.807846 15.066010 4.730802 41 H 7.580110 5.311261 5.864855 13.992364 4.714054 42 H 6.404362 3.228132 2.152663 12.874592 4.015819 43 H 3.358992 7.333580 8.684880 7.746746 5.836997 44 H 7.093862 2.103204 2.150176 11.876335 4.960919 45 H 4.108616 8.268882 9.891096 5.633875 7.126035 46 H 2.449197 5.792131 7.950362 5.653489 4.842516 47 H 5.845615 9.669637 11.438306 3.493412 8.914266 48 H 4.844464 7.677790 9.828030 3.495099 7.240490 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573354 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703777 8.343264 6.612481 4.731476 27 C 5.222220 5.834040 7.068986 5.375113 4.122397 28 C 7.364121 7.833517 9.448038 7.687368 5.979005 29 C 6.584771 7.100637 8.339042 6.647902 5.508026 30 C 7.546806 8.012307 9.451807 7.708005 6.309100 31 C 8.921244 9.334577 10.751228 9.014040 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873525 8.608872 6.922710 4.862771 46 H 4.569123 5.243211 6.226848 4.610548 3.714438 47 H 8.303688 8.731668 10.430338 8.664098 6.875783 48 H 7.047568 7.537452 8.590385 6.974409 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823132 4.539405 4.998126 22 C 6.662063 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247165 5.582476 5.079247 26 C 9.131675 9.162798 2.511226 10.497565 10.528370 27 C 8.125575 7.591355 2.482171 9.426571 8.962052 28 C 10.328409 10.158293 3.780536 11.686691 11.536701 29 C 9.446773 8.760186 3.762194 10.730756 10.120535 30 C 10.475694 9.983814 4.273635 11.798667 11.357601 31 C 11.821383 11.201802 5.702373 13.129900 12.565844 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139714 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995644 36 H 3.355003 3.006758 5.346973 4.136719 3.847508 37 H 4.532974 4.634490 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709090 4.802752 7.097812 4.399694 5.370544 43 H 7.580682 8.340837 2.220200 8.922205 9.592992 44 H 5.795696 4.895662 7.950364 6.365757 5.536676 45 H 9.252852 9.552688 2.745431 10.621693 10.892861 46 H 7.366166 6.634777 2.669534 8.621630 7.993177 47 H 11.257988 11.186922 4.656070 12.625304 12.564316 48 H 9.788215 8.844360 4.629661 11.017198 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812892 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632908 7.936435 0.000000 26 C 8.854125 3.027681 11.109458 1.403571 9.051355 27 C 7.977885 3.776790 9.771469 1.403093 7.746555 28 C 9.890370 4.411200 12.214857 2.425722 9.873875 29 C 9.111287 4.959018 11.006278 2.426447 8.687988 30 C 10.011934 5.219548 12.173842 2.803580 9.712881 31 C 11.236802 6.624657 13.444648 4.232337 10.787647 32 H 4.950064 4.212255 4.841751 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651827 3.870960 34 H 2.647395 4.612492 5.109530 6.054380 4.137541 35 H 6.407855 4.868181 5.731304 4.899211 6.525042 36 H 6.153343 5.780612 4.319323 6.397742 6.581118 37 H 7.009288 4.632292 5.934587 5.357818 7.592442 38 H 3.677857 5.671855 5.127316 5.626447 3.140401 39 H 4.690079 7.285654 3.373301 7.430875 4.281887 40 H 5.052409 8.513979 2.162603 9.986602 6.332229 41 H 5.781128 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945816 5.172680 8.202879 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472398 44 H 3.136140 8.483324 6.223775 8.498364 1.081456 45 H 9.005959 2.731112 11.351987 2.165336 9.430441 46 H 7.377136 4.041456 8.868294 2.147004 7.039480 47 H 10.741282 5.070965 13.204118 3.408790 10.785272 48 H 9.438668 5.900825 11.160651 3.409767 8.788987 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520990 8.393964 33 H 5.726905 4.968753 6.830282 6.206175 7.042078 34 H 7.077996 6.518585 8.298421 7.825352 8.634185 35 H 6.239152 4.685554 7.179507 5.872977 7.027570 36 H 7.693921 6.363916 8.753237 7.604938 8.719592 37 H 6.520972 5.546263 7.618166 6.798617 7.744323 38 H 6.947243 5.287095 7.803139 6.362820 7.553241 39 H 8.816964 7.036618 9.704627 8.113032 9.396322 40 H 11.152711 10.249102 12.390742 11.580715 12.592612 41 H 11.227074 9.504570 12.162631 10.585351 11.875643 42 H 9.175476 8.528807 10.292012 9.718048 10.544318 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611913 8.158329 10.322175 8.977851 10.035275 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359707 3.254422 0.000000 34 H 9.995477 2.607710 1.779207 0.000000 35 H 8.269377 3.059453 4.260701 4.746757 0.000000 36 H 9.998987 2.497797 4.715414 4.528805 1.776171 37 H 9.053546 2.474963 4.853547 4.877972 1.774253 38 H 8.720697 4.034410 2.598004 3.460426 3.488483 39 H 10.545589 4.314894 4.529922 4.582021 3.542639 40 H 13.950586 4.493968 6.149611 4.651045 6.443972 41 H 13.021041 5.801970 6.602777 6.117936 5.556879 42 H 11.815311 4.914419 3.582832 2.547754 6.843740 43 H 6.635425 5.144818 4.667961 5.394805 5.924296 44 H 11.012723 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841912 5.913992 7.086191 6.709224 46 H 4.597525 5.574534 4.499281 6.023884 3.819660 47 H 2.675549 8.954859 7.709766 9.131227 8.201744 48 H 2.676028 8.049926 6.707741 8.356729 6.084908 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420319 7.186803 4.508976 5.358832 4.694185 43 H 6.815408 5.592005 6.667460 8.346796 9.353484 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008650 6.741320 7.464020 9.318909 11.187810 46 H 5.527967 4.924961 4.392428 6.023756 9.496642 47 H 9.741285 8.536234 8.827638 10.760011 13.291287 48 H 7.847351 7.205686 6.459283 8.091249 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812580 4.167134 9.292796 0.000000 45 H 11.663412 9.204545 2.256693 10.073621 0.000000 46 H 8.488639 7.991781 4.794801 7.426584 4.297770 47 H 13.212227 11.095332 4.704870 11.240335 2.452714 48 H 10.531468 10.134436 6.345760 8.960444 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798899787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2232 2080. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2436 764. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000590 -0.000003056 -0.000002154 2 9 0.000000367 -0.000002200 -0.000000561 3 9 -0.000000368 0.000001459 0.000000224 4 8 -0.000000302 0.000001533 0.000000649 5 7 0.000000121 -0.000000738 0.000002752 6 7 0.000000005 -0.000000303 -0.000001422 7 7 -0.000000313 0.000000233 0.000004170 8 7 -0.000000208 -0.000000739 0.000005382 9 7 -0.000000450 0.000002184 -0.000000543 10 6 -0.000000118 0.000000112 0.000000227 11 6 0.000000125 -0.000000360 -0.000001532 12 6 0.000000135 -0.000001128 0.000001388 13 6 -0.000000205 0.000000403 0.000000146 14 6 -0.000000132 0.000001054 -0.000002734 15 6 0.000000182 -0.000001064 -0.000001662 16 6 0.000000294 -0.000000654 -0.000000200 17 6 -0.000000239 0.000001982 0.000000726 18 6 0.000000374 -0.000001195 -0.000001590 19 6 0.000000107 -0.000000411 -0.000000047 20 6 -0.000000393 0.000002381 0.000000501 21 6 0.000000526 -0.000002178 0.000003955 22 6 0.000000533 -0.000002774 -0.000001980 23 6 -0.000000191 0.000001147 0.000000262 24 6 0.000000127 -0.000000496 -0.000001423 25 6 0.000000055 0.000000235 0.000004933 26 6 0.000000190 -0.000001384 -0.000001689 27 6 -0.000000198 0.000001064 -0.000000839 28 6 0.000000126 -0.000000764 -0.000001223 29 6 -0.000000524 0.000001786 -0.000000822 30 6 -0.000000280 0.000000859 -0.000000915 31 6 0.000000154 0.000001771 -0.000000946 32 1 0.000000309 -0.000001295 -0.000002000 33 1 0.000000168 -0.000001456 0.000001417 34 1 0.000000433 -0.000002388 0.000000954 35 1 -0.000000296 0.000001994 -0.000002394 36 1 -0.000000190 0.000001546 -0.000002723 37 1 -0.000000023 0.000000685 -0.000003986 38 1 -0.000000277 0.000001476 0.000001765 39 1 -0.000000566 0.000002909 0.000000789 40 1 0.000000228 -0.000001340 -0.000000376 41 1 -0.000000667 0.000003554 0.000000823 42 1 0.000000369 -0.000002842 0.000003618 43 1 0.000000725 -0.000003760 -0.000002164 44 1 -0.000000400 0.000001302 0.000006057 45 1 0.000000524 -0.000002599 -0.000002059 46 1 -0.000000272 0.000001773 -0.000000722 47 1 0.000000334 -0.000001360 -0.000001669 48 1 -0.000000491 0.000003041 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000058 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= -3.05D-11 DEPred=-2.92D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.01789659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45488 0.54512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 -0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 -0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 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1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 -0.00000 0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 -0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 -0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 -0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 -0.00000 -0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 -0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 -0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 -0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 -0.00000 0.00000 0.00000 2.09656 A84 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 -0.00000 0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 -0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 -0.00000 -0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 -0.00000 -0.00000 -0.00000 1.10346 D12 -3.12112 -0.00000 -0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 -0.00000 -0.00000 -0.00000 -0.00000 2.12440 D14 -2.07224 -0.00000 -0.00000 -0.00000 -0.00000 -2.07224 D15 -0.01364 -0.00000 -0.00000 -0.00000 -0.00000 -0.01364 D16 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11442 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 -0.00000 -0.00000 0.00000 -0.00000 -0.00733 D21 -3.11941 -0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 -0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 -0.00000 0.00000 0.00574 D25 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 -0.00000 -0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 -0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 -0.00000 -0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 -0.00000 -0.00000 -0.00000 -2.99049 D34 -0.82067 -0.00000 -0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 -0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 -0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 -0.00000 -0.00000 -0.00000 -0.00000 -0.88933 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 -0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 -0.00000 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-3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 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 0.000010 0.000004 NO Predicted change in Energy=-4.615176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716875 2.570079 2 9 0 -3.569144 -1.124052 1.740371 3 9 0 -7.011473 -1.113608 -1.428651 4 8 0 -0.871650 0.275443 -1.264315 5 7 0 -2.122070 2.042587 0.714932 6 7 0 1.547887 -1.021099 0.236552 7 7 0 -1.813703 2.737687 -0.402151 8 7 0 -3.474249 3.765179 0.724602 9 7 0 8.648133 0.957589 -1.666383 10 6 0 -1.559277 -0.214785 -0.140717 11 6 0 -0.888224 -1.566556 0.262681 12 6 0 -1.431731 0.804093 1.016683 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806522 -2.523758 -0.929617 15 6 0 0.476515 -1.386714 0.873050 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518353 -0.256799 -1.770156 18 6 0 2.650207 -0.972064 1.061018 19 6 0 -5.304775 -1.125916 0.179649 20 6 0 -4.850676 -0.470457 -2.111017 21 6 0 -3.113232 2.666945 1.370251 22 6 0 2.403007 -1.318234 2.367224 23 6 0 -5.723121 -0.901920 -1.123831 24 6 0 3.945440 -0.566071 0.496039 25 6 0 -2.654862 3.758622 -0.352603 26 6 0 5.122845 -0.581220 1.259911 27 6 0 4.015313 -0.150147 -0.842166 28 6 0 6.332346 -0.190429 0.709807 29 6 0 5.219927 0.242375 -1.403892 30 6 0 6.388329 0.225265 -0.629190 31 6 0 7.633877 0.628823 -1.201116 32 1 0 -1.530539 -2.010856 1.029096 33 1 0 -0.372760 1.027413 1.169515 34 1 0 -1.852054 0.410575 1.942028 35 1 0 -0.151250 -2.114457 -1.699838 36 1 0 -1.797561 -2.688145 -1.360248 37 1 0 -0.407128 -3.488990 -0.607520 38 1 0 -1.065084 1.231412 -1.326222 39 1 0 -2.813440 0.072272 -2.525209 40 1 0 -5.990429 -1.464583 0.947113 41 1 0 -5.210733 -0.308471 -3.120717 42 1 0 -3.527654 2.296573 2.297594 43 1 0 3.086168 -1.357583 3.203587 44 1 0 -2.668034 4.520425 -1.120087 45 1 0 5.101840 -0.905868 2.294916 46 1 0 3.106832 -0.138659 -1.433644 47 1 0 7.236274 -0.206976 1.309246 48 1 0 5.262428 0.563471 -2.439295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081764 3.629484 6.201836 2.933217 0.000000 6 N 2.562413 5.334424 8.720327 3.128543 4.804541 7 N 5.937189 4.752368 6.550037 2.773704 1.351343 8 N 7.162652 4.994534 6.399297 4.786185 2.189932 9 N 9.353059 12.853056 15.797773 9.552657 11.083553 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914322 4.089021 6.382709 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305550 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978304 4.400787 5.655309 19 C 6.536404 2.334154 2.345122 4.868412 4.522782 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836209 6.109232 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143079 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637321 11.138140 5.197244 6.608153 25 C 7.079316 5.390451 6.623939 4.017910 2.090042 26 C 4.703976 8.722166 12.439995 6.560454 7.724646 27 C 4.975927 8.071058 11.084324 4.923591 6.700755 28 C 6.078851 9.998661 13.545581 7.484100 8.744344 29 C 6.293704 9.434049 12.306358 6.093266 7.850803 30 C 6.767360 10.324086 13.490234 7.287880 8.805465 31 C 8.192129 11.714632 14.750394 8.513100 10.042334 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938148 2.533827 5.195793 36 H 4.783438 3.898555 5.446900 3.106344 5.176051 37 H 3.817937 4.593895 7.066404 3.849430 5.940391 38 H 5.212326 4.606791 6.392899 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465962 6.136060 4.881241 2.131899 43 H 2.446991 6.818263 11.112133 6.188153 6.699276 44 H 8.012782 6.391740 7.120604 4.611688 3.131301 45 H 4.435237 8.691438 12.674401 7.053099 7.960818 46 H 4.906616 7.457482 10.165168 4.003558 6.059343 47 H 6.777928 10.852832 14.536725 8.520234 9.643255 48 H 7.117244 9.915342 12.429105 6.252237 8.165032 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687237 12.670893 0.000000 10 C 3.232173 2.974924 4.500668 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431973 1.547241 13 C 4.673631 3.425575 4.414788 11.831378 1.535104 14 C 3.026743 5.382884 7.028793 10.102133 2.553499 15 C 1.298708 4.886914 6.494042 8.872419 2.558435 16 C 5.522934 4.316391 4.697884 12.930307 2.577881 17 C 5.502528 3.707319 4.733083 12.227382 2.548493 18 C 1.377410 5.985784 7.750071 6.865668 4.442679 19 C 6.853700 5.239610 5.250772 14.227877 3.868017 20 C 6.837828 4.736625 5.279763 13.581416 3.844575 21 C 6.050866 2.198906 1.324128 12.266734 3.605852 22 C 2.315013 6.473065 7.942382 7.775021 4.817371 23 C 7.398136 5.389908 5.500540 14.501210 4.333159 24 C 2.454108 6.699947 8.594402 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718767 4.127126 26 C 3.744474 7.867229 9.648200 4.833093 6.837162 27 C 2.830262 6.520018 8.595236 4.834194 5.618920 28 C 4.879040 8.727453 10.574326 3.510996 7.937361 29 C 4.215602 7.530074 9.619217 3.511841 6.911021 30 C 5.072752 8.581208 10.565708 2.592061 7.974753 31 C 6.467489 9.713003 11.701948 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959005 2.733402 4.160834 9.456410 2.160460 34 H 4.064227 3.303346 3.920077 11.116374 2.194224 35 H 2.798589 5.290656 7.175678 9.320285 2.832340 36 H 4.064583 5.509797 6.985934 11.067864 2.767950 37 H 3.259604 6.386872 7.987787 10.143519 3.502252 38 H 3.787306 1.919167 4.053385 9.723028 1.934201 39 H 5.276737 3.551237 4.963416 11.527750 2.709451 40 H 7.584708 6.076564 5.807847 15.066014 4.730801 41 H 7.580108 5.311261 5.864851 13.992361 4.714054 42 H 6.404371 3.228132 2.152663 12.874618 4.015818 43 H 3.358992 7.333575 8.684879 7.746746 5.836995 44 H 7.093867 2.103204 2.150176 11.876358 4.960919 45 H 4.108616 8.268882 9.891101 5.633876 7.126036 46 H 2.449197 5.792151 7.950384 5.653489 4.842523 47 H 5.845615 9.669644 11.438319 3.493412 8.914268 48 H 4.844464 7.677813 9.828058 3.495099 7.240498 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451844 5.913232 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828562 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632316 6.128107 5.437430 22 C 3.914456 4.586224 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573364 7.050613 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172382 6.703784 8.343265 6.612479 4.731476 27 C 5.222220 5.834054 7.068989 5.375106 4.122397 28 C 7.364121 7.833527 9.448040 7.687364 5.979005 29 C 6.584771 7.100653 8.339045 6.647895 5.508026 30 C 7.546806 8.012320 9.451810 7.708000 6.309100 31 C 8.921244 9.334592 10.751231 9.014034 7.719611 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623994 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359823 6.873529 8.608872 6.922710 4.862771 46 H 4.569123 5.243228 6.226852 4.610540 3.714438 47 H 8.303688 8.731677 10.430340 8.664096 6.875783 48 H 7.047568 7.537470 8.590388 6.974401 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309821 6.823140 4.539404 4.998123 22 C 6.662066 7.301168 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806375 1.470258 9.272541 9.174832 25 C 4.909014 4.344961 7.247169 5.582477 5.079246 26 C 9.131678 9.162797 2.511226 10.497568 10.528369 27 C 8.125578 7.591354 2.482171 9.426573 8.962050 28 C 10.328413 10.158292 3.780536 11.686693 11.536700 29 C 9.446777 8.760186 3.762194 10.730759 10.120533 30 C 10.475698 9.983813 4.273635 11.798669 11.357600 31 C 11.821387 11.201802 5.702373 13.129903 12.565843 32 H 2.737750 3.855377 4.307987 3.968568 4.822494 33 H 4.139715 4.492841 3.626018 5.471877 5.749543 34 H 2.893114 4.123378 4.791474 4.169901 5.118117 35 H 4.555166 3.846195 4.095797 5.573914 4.995639 36 H 3.354997 3.006758 5.346972 4.136713 3.847506 37 H 4.532972 4.634490 4.297235 5.494607 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148590 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709089 4.802748 7.097822 4.399692 5.370540 43 H 7.580685 8.340835 2.220200 8.922208 9.592992 44 H 5.795697 4.895661 7.950367 6.365759 5.536675 45 H 9.252855 9.552687 2.745431 10.621696 10.892860 46 H 7.366170 6.634777 2.669534 8.621632 7.993176 47 H 11.257991 11.186921 4.656070 12.625307 12.564314 48 H 9.788219 8.844360 4.629661 11.017200 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076294 8.854081 0.000000 24 C 7.812905 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632909 7.936444 0.000000 26 C 8.854136 3.027681 11.109458 1.403571 9.051362 27 C 7.977904 3.776790 9.771469 1.403093 7.746572 28 C 9.890385 4.411200 12.214858 2.425722 9.873886 29 C 9.111309 4.959018 11.006278 2.426447 8.688009 30 C 10.011954 5.219548 12.173843 2.803580 9.712899 31 C 11.236825 6.624658 13.444648 4.232337 10.787667 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199773 3.826415 6.132547 4.651839 3.870960 34 H 2.647395 4.612496 5.109530 6.054391 4.137541 35 H 6.407854 4.868182 5.731299 4.899208 6.525042 36 H 6.153341 5.780612 4.319319 6.397739 6.581119 37 H 7.009287 4.632293 5.934585 5.357811 7.592441 38 H 3.677857 5.671851 5.127317 5.626449 3.140401 39 H 4.690075 7.285652 3.373301 7.430873 4.281885 40 H 5.052409 8.513983 2.162603 9.986605 6.332231 41 H 5.781125 9.439606 2.145292 9.847984 5.544022 42 H 1.081150 6.945820 5.172677 8.202893 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472394 44 H 3.136140 8.483321 6.223776 8.498373 1.081456 45 H 9.005965 2.731112 11.351988 2.165336 9.430443 46 H 7.377157 4.041457 8.868294 2.147004 7.039500 47 H 10.741295 5.070965 13.204119 3.408790 10.785281 48 H 9.438693 5.900825 11.160651 3.409767 8.789013 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520989 8.393963 33 H 5.726914 4.968772 6.830294 6.206195 7.042095 34 H 7.078005 6.518600 8.298432 7.825368 8.634200 35 H 6.239151 4.685548 7.179505 5.872970 7.027565 36 H 7.693919 6.363910 8.753234 7.604932 8.719587 37 H 6.520967 5.546252 7.618160 6.798605 7.744313 38 H 6.947243 5.287102 7.803141 6.362829 7.553247 39 H 8.816961 7.036616 9.704625 8.113031 9.396320 40 H 11.152714 10.249105 12.390746 11.580718 12.592616 41 H 11.227071 9.504567 12.162628 10.585348 11.875640 42 H 9.175490 8.528827 10.292029 9.718071 10.544340 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611918 8.158346 10.322185 8.977872 10.035292 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359725 3.254420 0.000000 34 H 9.995493 2.607709 1.779207 0.000000 35 H 8.269372 3.059453 4.260704 4.746758 0.000000 36 H 9.998982 2.497796 4.715415 4.528804 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720705 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314897 4.529922 4.582020 3.542637 40 H 13.950590 4.493969 6.149612 4.651046 6.443967 41 H 13.021037 5.801972 6.602777 6.117936 5.556874 42 H 11.815335 4.914417 3.582832 2.547754 6.843739 43 H 6.635426 5.144819 4.667959 5.394808 5.924298 44 H 11.012743 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841912 5.913996 7.086198 6.709225 46 H 4.597525 5.574534 4.499302 6.023900 3.819651 47 H 2.675550 8.954858 7.709776 9.131237 8.201743 48 H 2.676029 8.049926 6.707764 8.356747 6.084899 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939753 6.139085 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508976 5.358829 4.694184 43 H 6.815408 5.592007 6.667454 8.346793 9.353488 44 H 7.264908 8.338174 3.664634 4.667073 7.150661 45 H 8.008650 6.741318 7.464017 9.318906 11.187814 46 H 5.527960 4.924948 4.392439 6.023755 9.496644 47 H 9.741283 8.536228 8.827638 10.760008 13.291291 48 H 7.847344 7.205671 6.459295 8.091249 11.925082 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812579 4.167134 9.292791 0.000000 45 H 11.663410 9.204554 2.256693 10.073621 0.000000 46 H 8.488636 7.991802 4.794801 7.426605 4.297770 47 H 13.212224 11.095348 4.704870 11.240343 2.452714 48 H 10.531464 10.134462 6.345760 8.960470 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796517303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3246 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3128 1898. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000587 -0.000003081 -0.000002075 2 9 0.000000424 -0.000002215 -0.000000430 3 9 -0.000000197 0.000001491 0.000000279 4 8 -0.000000261 0.000001420 0.000000597 5 7 0.000000100 -0.000001039 0.000003085 6 7 0.000000161 -0.000000240 -0.000001457 7 7 -0.000000083 0.000000483 0.000003554 8 7 0.000000185 -0.000001115 0.000005293 9 7 -0.000000344 0.000002230 -0.000000588 10 6 0.000000044 0.000000088 0.000000144 11 6 0.000000086 -0.000000358 -0.000001600 12 6 0.000000215 -0.000001350 0.000001352 13 6 -0.000000008 0.000000491 0.000000209 14 6 -0.000000114 0.000001055 -0.000002744 15 6 0.000000252 -0.000001064 -0.000001617 16 6 0.000000006 -0.000000730 -0.000000077 17 6 -0.000000433 0.000001992 0.000000436 18 6 0.000000168 -0.000001223 -0.000001628 19 6 0.000000062 -0.000000384 -0.000000155 20 6 -0.000000464 0.000002337 0.000000609 21 6 0.000000043 -0.000001539 0.000003961 22 6 0.000000552 -0.000002791 -0.000001984 23 6 -0.000000219 0.000001156 0.000000210 24 6 0.000000124 -0.000000507 -0.000001401 25 6 -0.000000320 0.000000381 0.000005285 26 6 0.000000325 -0.000001377 -0.000001681 27 6 -0.000000148 0.000001110 -0.000000946 28 6 0.000000179 -0.000000656 -0.000001565 29 6 -0.000000197 0.000001808 -0.000000649 30 6 -0.000000099 0.000000926 -0.000000987 31 6 -0.000000473 0.000001561 -0.000000661 32 1 0.000000258 -0.000001304 -0.000001956 33 1 0.000000255 -0.000001427 0.000001410 34 1 0.000000381 -0.000002414 0.000001012 35 1 -0.000000293 0.000002009 -0.000002382 36 1 -0.000000221 0.000001546 -0.000002729 37 1 -0.000000027 0.000000692 -0.000003967 38 1 -0.000000340 0.000001550 0.000001840 39 1 -0.000000513 0.000002913 0.000000781 40 1 0.000000251 -0.000001324 -0.000000387 41 1 -0.000000636 0.000003551 0.000000849 42 1 0.000000442 -0.000002884 0.000003582 43 1 0.000000710 -0.000003764 -0.000002167 44 1 -0.000000346 0.000001188 0.000006087 45 1 0.000000508 -0.000002626 -0.000002043 46 1 -0.000000305 0.000001777 -0.000000712 47 1 0.000000260 -0.000001383 -0.000001677 48 1 -0.000000536 0.000003038 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001650 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 0.000000031 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=-4.62D-12 R=-5.91D-01 Trust test=-5.91D-01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.24039935D-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= 5.38259590D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 -0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 -0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 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-0.00232 D121 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.163119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716891 2.570077 2 9 0 -3.569141 -1.124039 1.740378 3 9 0 -7.011479 -1.113602 -1.428634 4 8 0 -0.871651 0.275429 -1.264324 5 7 0 -2.122059 2.042587 0.714917 6 7 0 1.547884 -1.021103 0.236552 7 7 0 -1.813694 2.737680 -0.402171 8 7 0 -3.474229 3.765185 0.724585 9 7 0 8.648123 0.957623 -1.666369 10 6 0 -1.559276 -0.214791 -0.140722 11 6 0 -0.888226 -1.566563 0.262681 12 6 0 -1.431723 0.804093 1.016672 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806526 -2.523769 -0.929613 15 6 0 0.476513 -1.386723 0.873050 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518357 -0.256808 -1.770155 18 6 0 2.650204 -0.972071 1.061019 19 6 0 -5.304777 -1.125907 0.179661 20 6 0 -4.850682 -0.470464 -2.111011 21 6 0 -3.113214 2.666953 1.370238 22 6 0 2.403006 -1.318248 2.367223 23 6 0 -5.723126 -0.901916 -1.123819 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654847 3.758619 -0.352624 26 6 0 5.122846 -0.581249 1.259906 27 6 0 4.015303 -0.150113 -0.842153 28 6 0 6.332346 -0.190448 0.709805 29 6 0 5.219916 0.242418 -1.403876 30 6 0 6.388322 0.225282 -0.629181 31 6 0 7.633869 0.628849 -1.201104 32 1 0 -1.530543 -2.010857 1.029097 33 1 0 -0.372750 1.027409 1.169499 34 1 0 -1.852044 0.410580 1.942020 35 1 0 -0.151252 -2.114473 -1.699835 36 1 0 -1.797566 -2.688155 -1.360245 37 1 0 -0.407136 -3.489001 -0.607512 38 1 0 -1.065082 1.231398 -1.326235 39 1 0 -2.813445 0.072256 -2.525212 40 1 0 -5.990430 -1.464566 0.947129 41 1 0 -5.210741 -0.308482 -3.120710 42 1 0 -3.527633 2.296589 2.297586 43 1 0 3.086167 -1.357599 3.203585 44 1 0 -2.668020 4.520417 -1.120112 45 1 0 5.101846 -0.905927 2.294901 46 1 0 3.106818 -0.138603 -1.433625 47 1 0 7.236278 -0.207017 1.309237 48 1 0 5.262412 0.563542 -2.439270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615405 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201836 2.933217 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804531 7 N 5.937201 4.752366 6.550035 2.773703 1.351343 8 N 7.162662 4.994533 6.399301 4.786186 2.189932 9 N 9.353059 12.853045 15.797772 9.552650 11.083523 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089026 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836209 6.109235 4.205343 1.342262 22 C 1.712383 6.008093 10.152977 5.143085 5.873801 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637314 11.138140 5.197244 6.608139 25 C 7.079327 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722162 12.439995 6.560460 7.724647 27 C 4.975926 8.071046 11.084322 4.923580 6.700717 28 C 6.078850 9.998655 13.545582 7.484103 8.744337 29 C 6.293703 9.434037 12.306357 6.093255 7.850763 30 C 6.767359 10.324076 13.490233 7.287876 8.805440 31 C 8.192128 11.714621 14.750394 8.513094 10.042306 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279258 3.895067 7.443584 2.595742 2.072996 34 H 3.419298 2.311739 6.348559 3.355605 2.059645 35 H 4.382078 4.949544 6.938156 2.533826 5.195792 36 H 4.783434 3.898563 5.446905 3.106340 5.176052 37 H 3.817929 4.593899 7.066407 3.849430 5.940391 38 H 5.212335 4.606790 6.392898 0.977305 2.437525 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872055 3.465963 6.136065 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188160 6.699280 44 H 8.012794 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691437 12.674403 7.053110 7.960834 46 H 4.906616 7.457467 10.165165 4.003537 6.059289 47 H 6.777928 10.852828 14.536726 8.520240 9.643257 48 H 7.117243 9.915327 12.429103 6.252219 8.164979 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687208 12.670852 0.000000 10 C 3.232169 2.974923 4.500669 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580221 2.428534 3.609047 10.431949 1.547241 13 C 4.673629 3.425574 4.414790 11.831372 1.535104 14 C 3.026747 5.382882 7.028795 10.102143 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522931 4.316390 4.697886 12.930299 2.577881 17 C 5.502528 3.707319 4.733087 12.227380 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239607 5.250774 14.227871 3.868017 20 C 6.837829 4.736624 5.279768 13.581416 3.844575 21 C 6.050855 2.198907 1.324127 12.266696 3.605854 22 C 2.315013 6.473071 7.942383 7.775020 4.817373 23 C 7.398135 5.389906 5.500543 14.501208 4.333159 24 C 2.454107 6.699936 8.594385 5.395640 5.552542 25 C 6.391856 1.323749 1.353444 11.718730 4.127126 26 C 3.744473 7.867234 9.648200 4.833093 6.837163 27 C 2.830263 6.519980 8.595192 4.834193 5.618907 28 C 4.879040 8.727450 10.574317 3.510996 7.937360 29 C 4.215603 7.530033 9.619168 3.511841 6.911008 30 C 5.072752 8.581185 10.565676 2.592061 7.974745 31 C 6.467488 9.712976 11.701911 1.163303 9.292472 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958992 2.733403 4.160834 9.456382 2.160460 34 H 4.064216 3.303346 3.920077 11.116350 2.194224 35 H 2.798592 5.290655 7.175679 9.320295 2.832340 36 H 4.064586 5.509795 6.985937 11.067874 2.767949 37 H 3.259612 6.386871 7.987789 10.143538 3.502252 38 H 3.787303 1.919166 4.053385 9.723014 1.934201 39 H 5.276738 3.551237 4.963421 11.527750 2.709451 40 H 7.584706 6.076562 5.807848 15.066008 4.730802 41 H 7.580110 5.311261 5.864857 13.992364 4.714054 42 H 6.404359 3.228132 2.152663 12.874579 4.015820 43 H 3.358992 7.333582 8.684881 7.746745 5.836998 44 H 7.093859 2.103204 2.150176 11.876321 4.960919 45 H 4.108614 8.268903 9.891120 5.633876 7.126042 46 H 2.449199 5.792093 7.950323 5.653489 4.842503 47 H 5.845615 9.669651 11.438320 3.493412 8.914270 48 H 4.844466 7.677755 9.827991 3.495098 7.240480 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451837 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573351 7.050610 5.333500 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146726 26 C 6.172381 6.703783 8.343266 6.612476 4.731475 27 C 5.222221 5.834024 7.068981 5.375122 4.122398 28 C 7.364121 7.833520 9.448039 7.687364 5.979005 29 C 6.584772 7.100621 8.339036 6.647911 5.508027 30 C 7.546806 8.012300 9.451805 7.708008 6.309100 31 C 8.921244 9.334570 10.751226 9.014044 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829199 4.236719 3.129724 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102083 2.874217 3.940819 6.407424 5.623991 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359821 6.873540 8.608876 6.922700 4.862770 46 H 4.569125 5.243185 6.226839 4.610565 3.714439 47 H 8.303687 8.731676 10.430341 8.664092 6.875782 48 H 7.047570 7.537430 8.590377 6.974423 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823130 4.539406 4.998127 22 C 6.662063 7.301170 1.373723 8.014508 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272537 9.174833 25 C 4.909013 4.344963 7.247164 5.582477 5.079248 26 C 9.131677 9.162801 2.511226 10.497566 10.528372 27 C 8.125570 7.591351 2.482171 9.426567 8.962049 28 C 10.328410 10.158294 3.780536 11.686691 11.536703 29 C 9.446768 8.760182 3.762194 10.730753 10.120532 30 C 10.475692 9.983812 4.273635 11.798665 11.357600 31 C 11.821380 11.201801 5.702373 13.129898 12.565843 32 H 2.737748 3.855374 4.307987 3.968566 4.822490 33 H 4.139714 4.492841 3.626009 5.471877 5.749543 34 H 2.893113 4.123379 4.791464 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355004 3.006757 5.346974 4.136720 3.847508 37 H 4.532975 4.634490 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802753 7.097810 4.399696 5.370546 43 H 7.580682 8.340837 2.220200 8.922205 9.592993 44 H 5.795696 4.895663 7.950363 6.365758 5.536676 45 H 9.252856 9.552692 2.745430 10.621696 10.892864 46 H 7.366158 6.634770 2.669534 8.621624 7.993172 47 H 11.257990 11.186925 4.656070 12.625306 12.564318 48 H 9.788208 8.844354 4.629661 11.017192 10.171116 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076297 8.854079 0.000000 24 C 7.812888 2.538933 9.809069 0.000000 25 C 2.090476 7.665118 5.632909 7.936430 0.000000 26 C 8.854133 3.027681 11.109459 1.403571 9.051366 27 C 7.977863 3.776790 9.771466 1.403093 7.746530 28 C 9.890375 4.411200 12.214858 2.425722 9.873881 29 C 9.111264 4.959017 11.006275 2.426447 8.687962 30 C 10.011924 5.219547 12.173841 2.803580 9.712871 31 C 11.236790 6.624656 13.444647 4.232337 10.787634 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199772 3.826418 6.132547 4.651823 3.870960 34 H 2.647396 4.612493 5.109530 6.054377 4.137541 35 H 6.407855 4.868180 5.731306 4.899212 6.525042 36 H 6.153344 5.780611 4.319324 6.397743 6.581119 37 H 7.009289 4.632291 5.934587 5.357820 7.592442 38 H 3.677857 5.671857 5.127316 5.626445 3.140401 39 H 4.690080 7.285655 3.373301 7.430875 4.281888 40 H 5.052410 8.513979 2.162603 9.986601 6.332230 41 H 5.781130 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945817 5.172682 8.202874 3.150063 43 H 7.615150 1.080629 9.825361 2.948838 8.472400 44 H 3.136140 8.483326 6.223776 8.498360 1.081456 45 H 9.005981 2.731113 11.351990 2.165336 9.430465 46 H 7.377100 4.041456 8.868289 2.147004 7.039439 47 H 10.741295 5.070965 13.204120 3.408790 10.785287 48 H 9.438634 5.900824 11.160646 3.409767 8.788948 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141691 8.077182 7.520991 8.393964 33 H 5.726913 4.968734 6.830286 6.206157 7.042070 34 H 7.078001 6.518571 8.298423 7.825338 8.634179 35 H 6.239147 4.685565 7.179504 5.872986 7.027573 36 H 7.693916 6.363924 8.753234 7.604947 8.719595 37 H 6.520965 5.546278 7.618162 6.798632 7.744328 38 H 6.947249 5.287081 7.803143 6.362806 7.553237 39 H 8.816966 7.036614 9.704629 8.113028 9.396321 40 H 11.152712 10.249098 12.390743 11.580711 12.592611 41 H 11.227076 9.504568 12.162633 10.585349 11.875643 42 H 9.175484 8.528786 10.292016 9.718027 10.544308 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611924 8.158304 10.322182 8.977824 10.035264 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359698 3.254422 0.000000 34 H 9.995470 2.607710 1.779207 0.000000 35 H 8.269381 3.059453 4.260700 4.746757 0.000000 36 H 9.998990 2.497797 4.715413 4.528806 1.776171 37 H 9.053552 2.474963 4.853547 4.877972 1.774253 38 H 8.720692 4.034410 2.598004 3.460425 3.488483 39 H 10.545587 4.314894 4.529923 4.582021 3.542640 40 H 13.950584 4.493967 6.149611 4.651045 6.443973 41 H 13.021040 5.801969 6.602777 6.117936 5.556880 42 H 11.815299 4.914420 3.582831 2.547754 6.843741 43 H 6.635424 5.144819 4.667963 5.394806 5.924295 44 H 11.012710 6.969254 4.765678 5.189724 7.119829 45 H 4.581345 6.841909 5.914011 7.086205 6.709213 46 H 4.597525 5.574537 4.499249 6.023861 3.819680 47 H 2.675549 8.954857 7.709776 9.131234 8.201738 48 H 2.676028 8.049929 6.707715 8.356709 6.084923 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416181 0.000000 40 H 4.939762 6.139089 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358834 4.694187 43 H 6.815407 5.592004 6.667462 8.346797 9.353484 44 H 7.264906 8.338173 3.664634 4.667076 7.150659 45 H 8.008640 6.741303 7.464033 9.318914 11.187813 46 H 5.527982 4.924988 4.392402 6.023748 9.496636 47 H 9.741279 8.536224 8.827646 10.760015 13.291289 48 H 7.847364 7.205708 6.459262 8.091243 11.925073 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812581 4.167134 9.292798 0.000000 45 H 11.663415 9.204565 2.256696 10.073646 0.000000 46 H 8.488635 7.991748 4.794799 7.426542 4.297770 47 H 13.212230 11.095344 4.704871 11.240351 2.452714 48 H 10.531464 10.134404 6.345758 8.960401 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800130477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1277 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2436 764. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000620 -0.000003065 -0.000002116 2 9 0.000000383 -0.000002209 -0.000000498 3 9 -0.000000335 0.000001467 0.000000230 4 8 -0.000000260 0.000001478 0.000000638 5 7 0.000000042 -0.000000852 0.000002957 6 7 -0.000000043 -0.000000274 -0.000001446 7 7 -0.000000203 0.000000330 0.000003970 8 7 -0.000000096 -0.000000921 0.000005399 9 7 -0.000000356 0.000002215 -0.000000584 10 6 -0.000000110 0.000000107 0.000000222 11 6 0.000000116 -0.000000383 -0.000001559 12 6 0.000000181 -0.000001239 0.000001391 13 6 -0.000000171 0.000000410 0.000000186 14 6 -0.000000131 0.000001075 -0.000002735 15 6 0.000000200 -0.000001032 -0.000001702 16 6 0.000000247 -0.000000649 -0.000000266 17 6 -0.000000280 0.000001979 0.000000672 18 6 0.000000342 -0.000001239 -0.000001581 19 6 0.000000080 -0.000000407 -0.000000078 20 6 -0.000000379 0.000002379 0.000000523 21 6 0.000000403 -0.000001949 0.000003924 22 6 0.000000495 -0.000002774 -0.000001936 23 6 -0.000000212 0.000001138 0.000000286 24 6 0.000000124 -0.000000497 -0.000001414 25 6 -0.000000070 0.000000309 0.000005012 26 6 0.000000324 -0.000001372 -0.000001644 27 6 -0.000000165 0.000001102 -0.000000956 28 6 0.000000157 -0.000000663 -0.000001515 29 6 -0.000000245 0.000001795 -0.000000682 30 6 -0.000000074 0.000000922 -0.000000992 31 6 -0.000000386 0.000001596 -0.000000705 32 1 0.000000301 -0.000001293 -0.000001991 33 1 0.000000189 -0.000001443 0.000001415 34 1 0.000000425 -0.000002370 0.000000956 35 1 -0.000000298 0.000001989 -0.000002395 36 1 -0.000000188 0.000001548 -0.000002719 37 1 -0.000000023 0.000000685 -0.000003986 38 1 -0.000000301 0.000001509 0.000001758 39 1 -0.000000559 0.000002911 0.000000794 40 1 0.000000239 -0.000001337 -0.000000372 41 1 -0.000000665 0.000003554 0.000000822 42 1 0.000000413 -0.000002848 0.000003580 43 1 0.000000728 -0.000003763 -0.000002165 44 1 -0.000000382 0.000001282 0.000006052 45 1 0.000000506 -0.000002607 -0.000002045 46 1 -0.000000305 0.000001761 -0.000000719 47 1 0.000000265 -0.000001376 -0.000001659 48 1 -0.000000541 0.000003018 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000035 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 7.73D-12 DEPred=-2.16D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.80965827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17081 0.82919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.398052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716889 2.570075 2 9 0 -3.569141 -1.124045 1.740375 3 9 0 -7.011478 -1.113601 -1.428639 4 8 0 -0.871652 0.275435 -1.264321 5 7 0 -2.122062 2.042586 0.714925 6 7 0 1.547885 -1.021102 0.236551 7 7 0 -1.813697 2.737683 -0.402161 8 7 0 -3.474236 3.765182 0.724596 9 7 0 8.648127 0.957610 -1.666373 10 6 0 -1.559276 -0.214789 -0.140721 11 6 0 -0.888225 -1.566561 0.262678 12 6 0 -1.431725 0.804092 1.016676 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806525 -2.523764 -0.929618 15 6 0 0.476514 -1.386721 0.873048 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518356 -0.256803 -1.770156 18 6 0 2.650205 -0.972069 1.061018 19 6 0 -5.304776 -1.125909 0.179657 20 6 0 -4.850681 -0.470459 -2.111013 21 6 0 -3.113219 2.666949 1.370246 22 6 0 2.403006 -1.318246 2.367222 23 6 0 -5.723125 -0.901915 -1.123823 24 6 0 3.945437 -0.566071 0.496041 25 6 0 -2.654852 3.758621 -0.352612 26 6 0 5.122843 -0.581225 1.259912 27 6 0 4.015310 -0.150138 -0.842162 28 6 0 6.332343 -0.190428 0.709810 29 6 0 5.219922 0.242389 -1.403886 30 6 0 6.388325 0.225276 -0.629184 31 6 0 7.633872 0.628839 -1.201107 32 1 0 -1.530542 -2.010858 1.029094 33 1 0 -0.372753 1.027409 1.169505 34 1 0 -1.852046 0.410576 1.942023 35 1 0 -0.151251 -2.114465 -1.699840 36 1 0 -1.797565 -2.688150 -1.360250 37 1 0 -0.407133 -3.488996 -0.607520 38 1 0 -1.065083 1.231404 -1.326230 39 1 0 -2.813444 0.072264 -2.525210 40 1 0 -5.990430 -1.464572 0.947123 41 1 0 -5.210740 -0.308475 -3.120712 42 1 0 -3.527639 2.296580 2.297592 43 1 0 3.086167 -1.357598 3.203584 44 1 0 -2.668025 4.520421 -1.120098 45 1 0 5.101839 -0.905880 2.294914 46 1 0 3.106828 -0.138647 -1.433640 47 1 0 7.236272 -0.206978 1.309249 48 1 0 5.262423 0.563493 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081770 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720327 3.128544 4.804533 7 N 5.937197 4.752366 6.550035 2.773704 1.351343 8 N 7.162658 4.994533 6.399299 4.786186 2.189932 9 N 9.353059 12.853048 15.797773 9.552653 11.083534 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965118 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143083 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637316 11.138140 5.197245 6.608143 25 C 7.079323 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722161 12.439994 6.560456 7.724639 27 C 4.975927 8.071052 11.084325 4.923588 6.700738 28 C 6.078851 9.998655 13.545581 7.484101 8.744332 29 C 6.293703 9.434043 12.306359 6.093262 7.850784 30 C 6.767360 10.324079 13.490234 7.287878 8.805448 31 C 8.192128 11.714625 14.750394 8.513097 10.042316 32 H 2.768075 2.334148 6.073399 3.304698 4.108407 33 H 3.279253 3.895067 7.443584 2.595742 2.072996 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949544 6.938154 2.533826 5.195792 36 H 4.783436 3.898562 5.446905 3.106341 5.176052 37 H 3.817932 4.593898 7.066407 3.849430 5.940391 38 H 5.212333 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465962 6.136063 4.881242 2.131899 43 H 2.446991 6.818259 11.112130 6.188158 6.699278 44 H 8.012790 6.391738 7.120603 4.611688 3.131301 45 H 4.435237 8.691433 12.674401 7.053102 7.960814 46 H 4.906616 7.457476 10.165169 4.003552 6.059323 47 H 6.777928 10.852826 14.536724 8.520235 9.643245 48 H 7.117244 9.915335 12.429106 6.252231 8.165010 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687219 12.670867 0.000000 10 C 3.232171 2.974924 4.500668 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580224 2.428534 3.609047 10.431957 1.547241 13 C 4.673630 3.425574 4.414789 11.831375 1.535104 14 C 3.026746 5.382883 7.028795 10.102139 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697884 12.930302 2.577881 17 C 5.502529 3.707319 4.733085 12.227382 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227874 3.868017 20 C 6.837829 4.736625 5.279766 13.581417 3.844575 21 C 6.050858 2.198907 1.324127 12.266709 3.605853 22 C 2.315013 6.473069 7.942381 7.775021 4.817372 23 C 7.398136 5.389907 5.500541 14.501209 4.333159 24 C 2.454108 6.699939 8.594390 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718744 4.127126 26 C 3.744473 7.867224 9.648190 4.833093 6.837160 27 C 2.830262 6.520002 8.595217 4.834193 5.618915 28 C 4.879040 8.727444 10.574311 3.510996 7.937358 29 C 4.215602 7.530056 9.619194 3.511841 6.911015 30 C 5.072751 8.581194 10.565687 2.592061 7.974748 31 C 6.467488 9.712986 11.701924 1.163303 9.292476 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958995 2.733403 4.160834 9.456391 2.160460 34 H 4.064219 3.303346 3.920077 11.116357 2.194224 35 H 2.798591 5.290655 7.175679 9.320291 2.832341 36 H 4.064585 5.509796 6.985936 11.067870 2.767949 37 H 3.259610 6.386871 7.987788 10.143531 3.502252 38 H 3.787304 1.919166 4.053385 9.723020 1.934201 39 H 5.276738 3.551238 4.963420 11.527751 2.709451 40 H 7.584706 6.076562 5.807846 15.066010 4.730802 41 H 7.580110 5.311261 5.864855 13.992364 4.714054 42 H 6.404362 3.228132 2.152663 12.874592 4.015819 43 H 3.358992 7.333580 8.684880 7.746746 5.836997 44 H 7.093862 2.103204 2.150176 11.876335 4.960919 45 H 4.108616 8.268882 9.891096 5.633875 7.126035 46 H 2.449197 5.792131 7.950362 5.653489 4.842516 47 H 5.845615 9.669637 11.438306 3.493412 8.914266 48 H 4.844464 7.677790 9.828030 3.495098 7.240490 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941633 5.573354 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703777 8.343264 6.612481 4.731476 27 C 5.222220 5.834040 7.068986 5.375113 4.122397 28 C 7.364121 7.833517 9.448038 7.687367 5.979005 29 C 6.584771 7.100637 8.339042 6.647902 5.508026 30 C 7.546806 8.012307 9.451807 7.708005 6.309100 31 C 8.921244 9.334577 10.751228 9.014040 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873525 8.608872 6.922710 4.862771 46 H 4.569123 5.243211 6.226848 4.610548 3.714438 47 H 8.303688 8.731668 10.430338 8.664098 6.875783 48 H 7.047568 7.537452 8.590385 6.974409 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823132 4.539405 4.998126 22 C 6.662063 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247165 5.582476 5.079247 26 C 9.131675 9.162798 2.511226 10.497565 10.528370 27 C 8.125575 7.591355 2.482171 9.426571 8.962052 28 C 10.328409 10.158293 3.780536 11.686691 11.536702 29 C 9.446773 8.760186 3.762194 10.730756 10.120535 30 C 10.475694 9.983814 4.273635 11.798667 11.357601 31 C 11.821383 11.201802 5.702373 13.129900 12.565844 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139714 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995644 36 H 3.355003 3.006758 5.346973 4.136719 3.847508 37 H 4.532974 4.634490 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709090 4.802752 7.097812 4.399694 5.370544 43 H 7.580682 8.340837 2.220200 8.922205 9.592992 44 H 5.795696 4.895662 7.950364 6.365757 5.536676 45 H 9.252852 9.552688 2.745431 10.621693 10.892861 46 H 7.366166 6.634777 2.669534 8.621630 7.993177 47 H 11.257988 11.186922 4.656070 12.625304 12.564316 48 H 9.788215 8.844360 4.629661 11.017198 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812892 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632909 7.936435 0.000000 26 C 8.854125 3.027681 11.109458 1.403571 9.051355 27 C 7.977885 3.776790 9.771469 1.403093 7.746555 28 C 9.890371 4.411200 12.214857 2.425722 9.873875 29 C 9.111287 4.959018 11.006278 2.426447 8.687988 30 C 10.011934 5.219548 12.173842 2.803580 9.712881 31 C 11.236802 6.624657 13.444648 4.232337 10.787647 32 H 4.950064 4.212255 4.841751 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651827 3.870960 34 H 2.647395 4.612492 5.109530 6.054380 4.137541 35 H 6.407855 4.868181 5.731304 4.899211 6.525042 36 H 6.153343 5.780612 4.319323 6.397742 6.581119 37 H 7.009288 4.632292 5.934587 5.357818 7.592442 38 H 3.677857 5.671855 5.127316 5.626447 3.140401 39 H 4.690079 7.285654 3.373301 7.430875 4.281887 40 H 5.052409 8.513979 2.162603 9.986603 6.332229 41 H 5.781128 9.439607 2.145292 9.847986 5.544024 42 H 1.081150 6.945816 5.172680 8.202879 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472398 44 H 3.136140 8.483324 6.223775 8.498365 1.081456 45 H 9.005959 2.731112 11.351987 2.165336 9.430441 46 H 7.377136 4.041456 8.868294 2.147004 7.039480 47 H 10.741282 5.070965 13.204118 3.408790 10.785272 48 H 9.438668 5.900825 11.160651 3.409767 8.788987 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520990 8.393964 33 H 5.726905 4.968753 6.830282 6.206175 7.042078 34 H 7.077996 6.518585 8.298421 7.825352 8.634185 35 H 6.239152 4.685554 7.179507 5.872977 7.027570 36 H 7.693921 6.363916 8.753237 7.604938 8.719592 37 H 6.520972 5.546263 7.618166 6.798617 7.744323 38 H 6.947243 5.287095 7.803139 6.362820 7.553241 39 H 8.816964 7.036618 9.704627 8.113032 9.396322 40 H 11.152711 10.249102 12.390742 11.580715 12.592612 41 H 11.227074 9.504570 12.162631 10.585351 11.875643 42 H 9.175477 8.528807 10.292012 9.718048 10.544318 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611913 8.158329 10.322175 8.977851 10.035275 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359707 3.254422 0.000000 34 H 9.995477 2.607710 1.779207 0.000000 35 H 8.269377 3.059453 4.260701 4.746757 0.000000 36 H 9.998987 2.497797 4.715414 4.528805 1.776171 37 H 9.053546 2.474963 4.853547 4.877972 1.774253 38 H 8.720698 4.034410 2.598004 3.460425 3.488483 39 H 10.545589 4.314894 4.529922 4.582021 3.542639 40 H 13.950586 4.493968 6.149611 4.651046 6.443972 41 H 13.021041 5.801970 6.602777 6.117936 5.556879 42 H 11.815311 4.914419 3.582832 2.547754 6.843740 43 H 6.635425 5.144818 4.667961 5.394805 5.924296 44 H 11.012723 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841912 5.913992 7.086191 6.709224 46 H 4.597525 5.574534 4.499281 6.023884 3.819660 47 H 2.675549 8.954859 7.709766 9.131227 8.201744 48 H 2.676028 8.049926 6.707741 8.356729 6.084908 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358832 4.694185 43 H 6.815408 5.592005 6.667460 8.346796 9.353484 44 H 7.264907 8.338174 3.664635 4.667075 7.150658 45 H 8.008650 6.741320 7.464020 9.318909 11.187810 46 H 5.527967 4.924961 4.392428 6.023756 9.496642 47 H 9.741285 8.536234 8.827638 10.760011 13.291287 48 H 7.847351 7.205686 6.459283 8.091249 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812580 4.167134 9.292796 0.000000 45 H 11.663412 9.204545 2.256693 10.073621 0.000000 46 H 8.488639 7.991781 4.794801 7.426584 4.297770 47 H 13.212227 11.095332 4.704870 11.240335 2.452714 48 H 10.531468 10.134436 6.345760 8.960444 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798953075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1340. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1675 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2435 927. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000594 -0.000003082 -0.000002084 2 9 0.000000402 -0.000002208 -0.000000481 3 9 -0.000000251 0.000001481 0.000000257 4 8 -0.000000260 0.000001448 0.000000616 5 7 0.000000140 -0.000000998 0.000002981 6 7 0.000000071 -0.000000271 -0.000001419 7 7 -0.000000151 0.000000447 0.000003727 8 7 0.000000090 -0.000000998 0.000005287 9 7 -0.000000360 0.000002221 -0.000000582 10 6 0.000000007 0.000000108 0.000000182 11 6 0.000000118 -0.000000384 -0.000001577 12 6 0.000000205 -0.000001307 0.000001368 13 6 -0.000000054 0.000000455 0.000000229 14 6 -0.000000125 0.000001069 -0.000002734 15 6 0.000000223 -0.000001023 -0.000001685 16 6 0.000000111 -0.000000714 -0.000000094 17 6 -0.000000414 0.000001992 0.000000471 18 6 0.000000267 -0.000001224 -0.000001614 19 6 0.000000040 -0.000000390 -0.000000158 20 6 -0.000000434 0.000002351 0.000000586 21 6 0.000000149 -0.000001667 0.000003949 22 6 0.000000536 -0.000002768 -0.000001988 23 6 -0.000000202 0.000001153 0.000000240 24 6 0.000000098 -0.000000510 -0.000001402 25 6 -0.000000224 0.000000291 0.000005222 26 6 0.000000302 -0.000001384 -0.000001660 27 6 -0.000000167 0.000001104 -0.000000930 28 6 0.000000164 -0.000000676 -0.000001513 29 6 -0.000000263 0.000001808 -0.000000677 30 6 -0.000000101 0.000000919 -0.000000983 31 6 -0.000000347 0.000001604 -0.000000720 32 1 0.000000270 -0.000001302 -0.000001968 33 1 0.000000221 -0.000001429 0.000001412 34 1 0.000000388 -0.000002398 0.000000999 35 1 -0.000000294 0.000002001 -0.000002392 36 1 -0.000000214 0.000001548 -0.000002727 37 1 -0.000000025 0.000000687 -0.000003977 38 1 -0.000000318 0.000001542 0.000001794 39 1 -0.000000523 0.000002912 0.000000792 40 1 0.000000254 -0.000001330 -0.000000372 41 1 -0.000000641 0.000003551 0.000000846 42 1 0.000000416 -0.000002891 0.000003619 43 1 0.000000720 -0.000003765 -0.000002165 44 1 -0.000000360 0.000001227 0.000006074 45 1 0.000000509 -0.000002628 -0.000002048 46 1 -0.000000301 0.000001780 -0.000000714 47 1 0.000000274 -0.000001391 -0.000001663 48 1 -0.000000541 0.000003040 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000013 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 DE= -4.77D-11 DEPred=-7.40D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.03346458D-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: 0.72057 0.27943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 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0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 -0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 0.00000 -0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 0.00000 0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 -0.00000 -0.00000 -0.88932 D39 1.15858 -0.00000 -0.00000 0.00000 0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 -0.00000 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0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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=-4.739744D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716877 2.570079 2 9 0 -3.569144 -1.124048 1.740373 3 9 0 -7.011474 -1.113607 -1.428647 4 8 0 -0.871650 0.275439 -1.264317 5 7 0 -2.122068 2.042587 0.714928 6 7 0 1.547887 -1.021100 0.236552 7 7 0 -1.813701 2.737685 -0.402156 8 7 0 -3.474245 3.765180 0.724597 9 7 0 8.648130 0.957597 -1.666380 10 6 0 -1.559277 -0.214787 -0.140718 11 6 0 -0.888224 -1.566558 0.262681 12 6 0 -1.431729 0.804093 1.016680 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806523 -2.523761 -0.929615 15 6 0 0.476515 -1.386716 0.873050 16 6 0 -3.968857 -0.899540 0.467971 17 6 0 -3.518353 -0.256802 -1.770156 18 6 0 2.650206 -0.972065 1.061019 19 6 0 -5.304776 -1.125914 0.179652 20 6 0 -4.850677 -0.470460 -2.111016 21 6 0 -3.113229 2.666947 1.370247 22 6 0 2.403007 -1.318236 2.367225 23 6 0 -5.723122 -0.901919 -1.123828 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654859 3.758621 -0.352609 26 6 0 5.122846 -0.581231 1.259909 27 6 0 4.015310 -0.150136 -0.842162 28 6 0 6.332347 -0.190437 0.709805 29 6 0 5.219924 0.242388 -1.403888 30 6 0 6.388327 0.225269 -0.629188 31 6 0 7.633875 0.628829 -1.201113 32 1 0 -1.530540 -2.010856 1.029097 33 1 0 -0.372758 1.027413 1.169511 34 1 0 -1.852052 0.410577 1.942026 35 1 0 -0.151250 -2.114461 -1.699837 36 1 0 -1.797562 -2.688148 -1.360246 37 1 0 -0.407129 -3.488992 -0.607517 38 1 0 -1.065083 1.231408 -1.326225 39 1 0 -2.813440 0.072267 -2.525209 40 1 0 -5.990430 -1.464579 0.947116 41 1 0 -5.210735 -0.308475 -3.120716 42 1 0 -3.527650 2.296577 2.297591 43 1 0 3.086168 -1.357585 3.203587 44 1 0 -2.668031 4.520423 -1.120094 45 1 0 5.101843 -0.905889 2.294910 46 1 0 3.106828 -0.138640 -1.433638 47 1 0 7.236276 -0.206992 1.309242 48 1 0 5.262423 0.563494 -2.439287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334423 8.720327 3.128543 4.804538 7 N 5.937192 4.752368 6.550037 2.773704 1.351343 8 N 7.162654 4.994533 6.399297 4.786185 2.189932 9 N 9.353059 12.853054 15.797772 9.552655 11.083546 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678124 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914321 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400787 5.655308 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143080 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637320 11.138140 5.197244 6.608150 25 C 7.079318 5.390450 6.623939 4.017910 2.090042 26 C 4.703976 8.722166 12.439995 6.560456 7.724649 27 C 4.975927 8.071055 11.084323 4.923588 6.700744 28 C 6.078851 9.998660 13.545581 7.484101 8.744344 29 C 6.293703 9.434046 12.306357 6.093262 7.850792 30 C 6.767360 10.324084 13.490233 7.287879 8.805459 31 C 8.192128 11.714629 14.750393 8.513098 10.042327 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279248 3.895068 7.443584 2.595742 2.072995 34 H 3.419293 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938150 2.533827 5.195793 36 H 4.783437 3.898557 5.446901 3.106343 5.176051 37 H 3.817935 4.593896 7.066405 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872050 3.465961 6.136060 4.881241 2.131899 43 H 2.446991 6.818262 11.112132 6.188154 6.699277 44 H 8.012784 6.391739 7.120603 4.611688 3.131301 45 H 4.435237 8.691439 12.674402 7.053102 7.960825 46 H 4.906616 7.457478 10.165167 4.003551 6.059326 47 H 6.777928 10.852832 14.536725 8.520236 9.643258 48 H 7.117244 9.915338 12.429103 6.252231 8.165017 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687230 12.670883 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431967 1.547241 13 C 4.673630 3.425575 4.414788 11.831376 1.535104 14 C 3.026743 5.382884 7.028794 10.102135 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697884 12.930305 2.577881 17 C 5.502528 3.707319 4.733083 12.227381 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853700 5.239609 5.250772 14.227875 3.868017 20 C 6.837828 4.736625 5.279764 13.581415 3.844575 21 C 6.050864 2.198907 1.324127 12.266725 3.605852 22 C 2.315013 6.473066 7.942382 7.775021 4.817371 23 C 7.398135 5.389908 5.500540 14.501209 4.333159 24 C 2.454107 6.699944 8.594399 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718758 4.127126 26 C 3.744473 7.867232 9.648203 4.833092 6.837163 27 C 2.830262 6.520007 8.595224 4.834193 5.618916 28 C 4.879040 8.727454 10.574326 3.510996 7.937361 29 C 4.215602 7.530063 9.619204 3.511841 6.911017 30 C 5.072752 8.581203 10.565701 2.592061 7.974751 31 C 6.467488 9.712996 11.701940 1.163303 9.292479 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160834 9.456403 2.160460 34 H 4.064225 3.303346 3.920077 11.116368 2.194224 35 H 2.798590 5.290656 7.175678 9.320287 2.832340 36 H 4.064584 5.509797 6.985934 11.067866 2.767950 37 H 3.259606 6.386872 7.987787 10.143523 3.502252 38 H 3.787305 1.919167 4.053385 9.723024 1.934201 39 H 5.276737 3.551237 4.963417 11.527749 2.709451 40 H 7.584707 6.076564 5.807846 15.066012 4.730802 41 H 7.580108 5.311261 5.864852 13.992361 4.714054 42 H 6.404368 3.228132 2.152663 12.874609 4.015818 43 H 3.358992 7.333576 8.684879 7.746745 5.836996 44 H 7.093865 2.103204 2.150176 11.876349 4.960919 45 H 4.108615 8.268890 9.891110 5.633875 7.126038 46 H 2.449198 5.792133 7.950365 5.653489 4.842517 47 H 5.845615 9.669648 11.438323 3.493412 8.914269 48 H 4.844465 7.677796 9.828038 3.495098 7.240492 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828562 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573361 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172382 6.703785 8.343266 6.612477 4.731476 27 C 5.222220 5.834045 7.068986 5.375111 4.122397 28 C 7.364121 7.833527 9.448040 7.687363 5.979005 29 C 6.584771 7.100644 8.339042 6.647900 5.508026 30 C 7.546806 8.012316 9.451808 7.708001 6.309100 31 C 8.921244 9.334586 10.751229 9.014036 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359822 6.873534 8.608874 6.922706 4.862771 46 H 4.569124 5.243215 6.226848 4.610548 3.714439 47 H 8.303687 8.731678 10.430340 8.664093 6.875783 48 H 7.047568 7.537458 8.590385 6.974407 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309822 6.823138 4.539404 4.998123 22 C 6.662065 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344961 7.247168 5.582477 5.079246 26 C 9.131678 9.162798 2.511226 10.497568 10.528370 27 C 8.125576 7.591353 2.482171 9.426572 8.962049 28 C 10.328413 10.158292 3.780536 11.686693 11.536701 29 C 9.446774 8.760184 3.762194 10.730757 10.120533 30 C 10.475697 9.983813 4.273635 11.798668 11.357599 31 C 11.821385 11.201801 5.702373 13.129902 12.565842 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169900 5.118118 35 H 4.555167 3.846196 4.095797 5.573915 4.995640 36 H 3.354999 3.006758 5.346972 4.136715 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709088 4.802749 7.097819 4.399691 5.370541 43 H 7.580684 8.340836 2.220200 8.922208 9.592992 44 H 5.795697 4.895662 7.950366 6.365758 5.536676 45 H 9.252856 9.552689 2.745430 10.621697 10.892862 46 H 7.366166 6.634774 2.669534 8.621629 7.993174 47 H 11.257992 11.186922 4.656070 12.625307 12.564315 48 H 9.788215 8.844357 4.629661 11.017197 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076294 8.854080 0.000000 24 C 7.812902 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632909 7.936441 0.000000 26 C 8.854138 3.027681 11.109459 1.403571 9.051365 27 C 7.977893 3.776790 9.771468 1.403093 7.746560 28 C 9.890385 4.411200 12.214858 2.425722 9.873887 29 C 9.111297 4.959018 11.006277 2.426447 8.687996 30 C 10.011947 5.219548 12.173842 2.803580 9.712892 31 C 11.236817 6.624657 13.444647 4.232337 10.787659 32 H 4.950063 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826415 6.132547 4.651836 3.870960 34 H 2.647395 4.612495 5.109530 6.054388 4.137541 35 H 6.407854 4.868181 5.731300 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632293 5.934586 5.357813 7.592442 38 H 3.677857 5.671852 5.127317 5.626448 3.140401 39 H 4.690076 7.285652 3.373301 7.430873 4.281886 40 H 5.052408 8.513983 2.162603 9.986605 6.332230 41 H 5.781125 9.439606 2.145292 9.847984 5.544023 42 H 1.081150 6.945819 5.172677 8.202890 3.150063 43 H 7.615150 1.080629 9.825362 2.948839 8.472395 44 H 3.136140 8.483321 6.223776 8.498370 1.081456 45 H 9.005973 2.731113 11.351989 2.165336 9.430452 46 H 7.377140 4.041456 8.868292 2.147004 7.039481 47 H 10.741299 5.070965 13.204119 3.408789 10.785286 48 H 9.438676 5.900824 11.160649 3.409767 8.788994 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077182 7.520990 8.393964 33 H 5.726916 4.968761 6.830294 6.206184 7.042089 34 H 7.078006 6.518592 8.298432 7.825360 8.634195 35 H 6.239149 4.685553 7.179504 5.872975 7.027567 36 H 7.693918 6.363914 8.753234 7.604936 8.719589 37 H 6.520965 5.546260 7.618159 6.798613 7.744317 38 H 6.947245 5.287096 7.803143 6.362822 7.553245 39 H 8.816962 7.036615 9.704626 8.113029 9.396320 40 H 11.152715 10.249103 12.390746 11.580716 12.592615 41 H 11.227072 9.504566 12.162629 10.585347 11.875640 42 H 9.175491 8.528816 10.292028 9.718059 10.544333 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611922 8.158334 10.322186 8.977858 10.035285 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359718 3.254420 0.000000 34 H 9.995487 2.607709 1.779207 0.000000 35 H 8.269373 3.059453 4.260703 4.746758 0.000000 36 H 9.998984 2.497796 4.715414 4.528804 1.776171 37 H 9.053539 2.474964 4.853548 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314896 4.529922 4.582021 3.542637 40 H 13.950589 4.493969 6.149612 4.651046 6.443968 41 H 13.021037 5.801972 6.602777 6.117936 5.556876 42 H 11.815327 4.914417 3.582832 2.547754 6.843739 43 H 6.635425 5.144819 4.667959 5.394807 5.924297 44 H 11.012735 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.914003 7.086202 6.709220 46 H 4.597525 5.574535 4.499286 6.023888 3.819660 47 H 2.675549 8.954858 7.709778 9.131238 8.201740 48 H 2.676028 8.049927 6.707750 8.356736 6.084907 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358829 4.694183 43 H 6.815408 5.592007 6.667456 8.346793 9.353488 44 H 7.264907 8.338174 3.664634 4.667074 7.150660 45 H 8.008646 6.741312 7.464023 9.318908 11.187815 46 H 5.527967 4.924960 4.392427 6.023752 9.496642 47 H 9.741280 8.536225 8.827642 10.760010 13.291291 48 H 7.847350 7.205682 6.459285 8.091246 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812580 4.167134 9.292792 0.000000 45 H 11.663411 9.204561 2.256694 10.073631 0.000000 46 H 8.488635 7.991786 4.794800 7.426585 4.297770 47 H 13.212226 11.095351 4.704870 11.240348 2.452714 48 H 10.531463 10.134445 6.345759 8.960450 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797667110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000587 -0.000003083 -0.000002090 2 9 0.000000431 -0.000002212 -0.000000437 3 9 -0.000000176 0.000001497 0.000000287 4 8 -0.000000266 0.000001412 0.000000595 5 7 0.000000202 -0.000001076 0.000003012 6 7 0.000000142 -0.000000232 -0.000001454 7 7 -0.000000152 0.000000505 0.000003572 8 7 0.000000180 -0.000001042 0.000005244 9 7 -0.000000298 0.000002248 -0.000000609 10 6 0.000000075 0.000000099 0.000000162 11 6 0.000000100 -0.000000357 -0.000001594 12 6 0.000000211 -0.000001348 0.000001371 13 6 0.000000027 0.000000494 0.000000227 14 6 -0.000000108 0.000001056 -0.000002735 15 6 0.000000228 -0.000001078 -0.000001625 16 6 -0.000000015 -0.000000747 -0.000000035 17 6 -0.000000482 0.000001994 0.000000374 18 6 0.000000195 -0.000001218 -0.000001613 19 6 0.000000041 -0.000000378 -0.000000187 20 6 -0.000000471 0.000002333 0.000000632 21 6 0.000000011 -0.000001524 0.000003981 22 6 0.000000546 -0.000002799 -0.000001989 23 6 -0.000000223 0.000001159 0.000000202 24 6 0.000000079 -0.000000509 -0.000001411 25 6 -0.000000286 0.000000310 0.000005316 26 6 0.000000372 -0.000001371 -0.000001642 27 6 -0.000000128 0.000001118 -0.000000998 28 6 0.000000202 -0.000000607 -0.000001673 29 6 -0.000000110 0.000001797 -0.000000592 30 6 -0.000000013 0.000000956 -0.000001033 31 6 -0.000000673 0.000001495 -0.000000566 32 1 0.000000253 -0.000001297 -0.000001961 33 1 0.000000237 -0.000001427 0.000001407 34 1 0.000000379 -0.000002414 0.000001011 35 1 -0.000000292 0.000002008 -0.000002387 36 1 -0.000000225 0.000001548 -0.000002730 37 1 -0.000000029 0.000000692 -0.000003969 38 1 -0.000000339 0.000001557 0.000001838 39 1 -0.000000504 0.000002910 0.000000786 40 1 0.000000258 -0.000001323 -0.000000380 41 1 -0.000000629 0.000003551 0.000000852 42 1 0.000000431 -0.000002906 0.000003626 43 1 0.000000716 -0.000003767 -0.000002163 44 1 -0.000000349 0.000001196 0.000006081 45 1 0.000000500 -0.000002623 -0.000002030 46 1 -0.000000309 0.000001765 -0.000000710 47 1 0.000000233 -0.000001383 -0.000001658 48 1 -0.000000561 0.000003021 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000044 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.72193417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 -0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 -0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 0.00000 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0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.119631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750068 -1.716928 2.570057 2 9 0 -3.569134 -1.124046 1.740376 3 9 0 -7.011488 -1.113576 -1.428619 4 8 0 -0.871655 0.275430 -1.264332 5 7 0 -2.122046 2.042581 0.714928 6 7 0 1.547882 -1.021108 0.236543 7 7 0 -1.813686 2.737679 -0.402159 8 7 0 -3.474211 3.765183 0.724614 9 7 0 8.648120 0.957637 -1.666357 10 6 0 -1.559275 -0.214795 -0.140729 11 6 0 -0.888228 -1.566570 0.262662 12 6 0 -1.431713 0.804082 1.016671 13 6 0 -3.037261 -0.461098 -0.474549 14 6 0 -0.806530 -2.523767 -0.929639 15 6 0 0.476511 -1.386738 0.873034 16 6 0 -3.968856 -0.899534 0.467977 17 6 0 -3.518364 -0.256796 -1.770153 18 6 0 2.650201 -0.972082 1.061012 19 6 0 -5.304778 -1.125897 0.179667 20 6 0 -4.850692 -0.470444 -2.111003 21 6 0 -3.113196 2.666947 1.370258 22 6 0 2.403001 -1.318278 2.367211 23 6 0 -5.723133 -0.901898 -1.123810 24 6 0 3.945433 -0.566073 0.496041 25 6 0 -2.654836 3.758621 -0.352601 26 6 0 5.122825 -0.581156 1.259935 27 6 0 4.015319 -0.150200 -0.842179 28 6 0 6.332324 -0.190352 0.709837 29 6 0 5.219931 0.242334 -1.403900 30 6 0 6.388319 0.225289 -0.629176 31 6 0 7.633866 0.628860 -1.201095 32 1 0 -1.530546 -2.010870 1.029075 33 1 0 -0.372739 1.027394 1.169494 34 1 0 -1.852031 0.410565 1.942019 35 1 0 -0.151253 -2.114467 -1.699857 36 1 0 -1.797570 -2.688145 -1.360274 37 1 0 -0.407143 -3.489003 -0.607546 38 1 0 -1.065084 1.231400 -1.326236 39 1 0 -2.813454 0.072269 -2.525211 40 1 0 -5.990429 -1.464558 0.947136 41 1 0 -5.210756 -0.308456 -3.120700 42 1 0 -3.527609 2.296578 2.297606 43 1 0 3.086162 -1.357647 3.203572 44 1 0 -2.668011 4.520423 -1.120084 45 1 0 5.101811 -0.905756 2.294955 46 1 0 3.106848 -0.138760 -1.433674 47 1 0 7.236242 -0.206847 1.309294 48 1 0 5.262442 0.563390 -2.439314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437949 0.000000 3 F 8.751869 4.678936 0.000000 4 O 4.615411 4.273546 6.297133 0.000000 5 N 5.081777 3.629481 6.201835 2.933218 0.000000 6 N 2.562413 5.334414 8.720329 3.128545 4.804520 7 N 5.937207 4.752365 6.550033 2.773704 1.351344 8 N 7.162663 4.994532 6.399300 4.786187 2.189933 9 N 9.353060 12.853036 15.797777 9.552651 11.083506 10 C 3.864950 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678134 2.968164 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138895 2.419934 2.919055 14 C 3.914315 4.089032 6.382721 2.819888 5.028590 15 C 1.750356 4.145906 7.838518 3.024680 4.305546 16 C 5.230212 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662303 18 C 2.538212 6.258176 9.978302 4.400793 5.655290 19 C 6.536394 2.334154 2.345122 4.868412 4.522780 20 C 7.405036 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836208 6.109235 4.205344 1.342262 22 C 1.712383 6.008082 10.152972 5.143091 5.873795 23 C 7.497417 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637305 11.138141 5.197247 6.608123 25 C 7.079332 5.390447 6.623937 4.017911 2.090042 26 C 4.703977 8.722139 12.439990 6.560446 7.724583 27 C 4.975928 8.071053 11.084335 4.923605 6.700755 28 C 6.078852 9.998634 13.545577 7.484090 8.744278 29 C 6.293705 9.434041 12.306369 6.093274 7.850793 30 C 6.767361 10.324067 13.490237 7.287878 8.805423 31 C 8.192129 11.714612 14.750398 8.513095 10.042289 32 H 2.768074 2.334148 6.073394 3.304697 4.108409 33 H 3.279265 3.895067 7.443584 2.595741 2.072996 34 H 3.419295 2.311739 6.348559 3.355605 2.059645 35 H 4.382076 4.949551 6.938168 2.533825 5.195792 36 H 4.783432 3.898574 5.446915 3.106333 5.176052 37 H 3.817925 4.593903 7.066412 3.849428 5.940391 38 H 5.212343 4.606789 6.392896 0.977305 2.437526 39 H 6.470061 4.494158 4.498025 2.324151 3.854695 40 H 6.937714 2.570573 2.609590 5.841233 5.226694 41 H 8.360618 5.195206 2.598845 4.755505 5.457063 42 H 5.872051 3.465963 6.136067 4.881243 2.131899 43 H 2.446990 6.818246 11.112124 6.188168 6.699279 44 H 8.012800 6.391736 7.120600 4.611688 3.131302 45 H 4.435239 8.691404 12.674391 7.053085 7.960734 46 H 4.906617 7.457487 10.165186 4.003587 6.059379 47 H 6.777928 10.852798 14.536716 8.520218 9.643171 48 H 7.117244 9.915341 12.429122 6.252251 8.165042 6 7 8 9 10 6 N 0.000000 7 N 5.082968 0.000000 8 N 6.954726 2.254490 0.000000 9 N 7.612479 10.687195 12.670832 0.000000 10 C 3.232167 2.974923 4.500669 10.387158 0.000000 11 C 2.496567 4.452530 5.943762 10.051601 1.562154 12 C 3.580210 2.428534 3.609047 10.431934 1.547242 13 C 4.673629 3.425573 4.414791 11.831371 1.535104 14 C 3.026751 5.382881 7.028796 10.102145 2.553499 15 C 1.298708 4.886915 6.494038 8.872418 2.558436 16 C 5.522929 4.316388 4.697885 12.930296 2.577881 17 C 5.502532 3.707319 4.733089 12.227385 2.548493 18 C 1.377410 5.985773 7.750050 6.865667 4.442674 19 C 6.853698 5.239605 5.250773 14.227870 3.868017 20 C 6.837833 4.736624 5.279769 13.581423 3.844575 21 C 6.050843 2.198907 1.324127 12.266675 3.605854 22 C 2.315013 6.473071 7.942376 7.775022 4.817372 23 C 7.398137 5.389904 5.500543 14.501212 4.333159 24 C 2.454108 6.699925 8.594367 5.395639 5.552538 25 C 6.391849 1.323749 1.353444 11.718715 4.127126 26 C 3.744476 7.867173 9.648122 4.833092 6.837144 27 C 2.830259 6.520028 8.595239 4.834193 5.618923 28 C 4.879042 8.727393 10.574243 3.510995 7.937342 29 C 4.215600 7.530073 9.619207 3.511840 6.911020 30 C 5.072751 8.581173 10.565657 2.592060 7.974742 31 C 6.467487 9.712963 11.701891 1.163303 9.292468 32 H 3.329333 4.967627 6.101912 10.939956 2.143631 33 H 2.958976 2.733404 4.160834 9.456363 2.160460 34 H 4.064203 3.303346 3.920077 11.116332 2.194224 35 H 2.798596 5.290654 7.175681 9.320296 2.832342 36 H 4.064590 5.509792 6.985938 11.067875 2.767948 37 H 3.259620 6.386870 7.987789 10.143544 3.502252 38 H 3.787303 1.919166 4.053386 9.723012 1.934200 39 H 5.276743 3.551238 4.963424 11.527758 2.709451 40 H 7.584704 6.076559 5.807845 15.066005 4.730802 41 H 7.580115 5.311260 5.864858 13.992374 4.714054 42 H 6.404345 3.228132 2.152663 12.874555 4.015820 43 H 3.358992 7.333588 8.684879 7.746749 5.836998 44 H 7.093854 2.103204 2.150176 11.876308 4.960919 45 H 4.108622 8.268805 9.890996 5.633874 7.126012 46 H 2.449191 5.792200 7.950429 5.653488 4.842540 47 H 5.845618 9.669566 11.438211 3.493411 8.914244 48 H 4.844460 7.677833 9.828074 3.495098 7.240503 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072112 0.000000 15 C 1.505791 2.908890 3.875485 2.487702 0.000000 16 C 3.158696 3.104910 1.395869 3.819918 4.490293 17 C 3.572879 3.639500 1.397064 3.633135 4.921609 18 C 3.675767 4.451825 5.913229 4.280118 2.220857 19 C 4.439256 4.407497 2.451854 4.839302 5.828559 20 C 4.747305 4.805848 2.442662 4.686897 6.174396 21 C 4.909166 2.534299 3.632320 6.128111 5.437425 22 C 3.914456 4.586219 6.197323 4.756418 2.438978 23 C 5.073499 5.090021 2.798169 5.180844 6.531312 24 C 4.941633 5.573336 7.050609 5.333505 3.584555 25 C 5.644211 3.478539 4.238767 6.574010 6.146726 26 C 6.172386 6.703732 8.343252 6.612505 4.731478 27 C 5.222217 5.834049 7.068995 5.375099 4.122395 28 C 7.364124 7.833474 9.448027 7.687389 5.979007 29 C 6.584768 7.100640 8.339049 6.647892 5.508025 30 C 7.546806 8.012285 9.451804 7.708011 6.309100 31 C 8.921243 9.334554 10.751224 9.014046 7.719610 32 H 1.094241 2.816714 2.633034 2.150308 2.107645 33 H 2.795840 1.093000 3.466723 4.147925 2.576266 34 H 2.767349 1.089858 2.829200 4.236720 3.129718 35 H 2.166750 4.187723 3.544580 1.090940 2.746534 36 H 2.172269 4.240208 2.698348 1.092990 3.442785 37 H 2.164360 4.703020 4.012906 1.093130 2.718912 38 H 3.222501 2.409612 2.734850 3.784894 3.750727 39 H 3.763580 3.871652 2.130677 3.648699 4.949813 40 H 5.148919 5.092490 3.427728 5.614002 6.467833 41 H 5.631540 5.712858 3.427753 5.394957 7.032610 42 H 5.102083 2.874217 3.940821 6.407427 5.623985 43 H 4.948573 5.465053 7.199215 5.796233 3.498933 44 H 6.490848 4.461541 5.036727 7.288484 6.982485 45 H 6.359831 6.873462 8.608854 6.922749 4.862777 46 H 4.569117 5.243250 6.226869 4.610513 3.714434 47 H 8.303692 8.731612 10.430321 8.664128 6.875785 48 H 7.047563 7.537471 8.590398 6.974387 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645966 6.824831 0.000000 19 C 1.385298 2.783597 8.005131 0.000000 20 C 2.759147 1.391733 8.159456 2.425487 0.000000 21 C 3.777042 4.309828 6.823115 4.539406 4.998129 22 C 6.662057 7.301171 1.373723 8.014501 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921360 7.806379 1.470258 9.272535 9.174837 25 C 4.909012 4.344963 7.247156 5.582474 5.079247 26 C 9.131660 9.162794 2.511227 10.497553 10.528367 27 C 8.125580 7.591368 2.482171 9.426577 8.962065 28 C 10.328395 10.158289 3.780537 11.686680 11.536700 29 C 9.446777 8.760198 3.762195 10.730762 10.120548 30 C 10.475688 9.983817 4.273635 11.798664 11.357607 31 C 11.821376 11.201805 5.702373 13.129897 12.565850 32 H 2.737746 3.855370 4.307987 3.968564 4.822486 33 H 4.139714 4.492842 3.625994 5.471877 5.749543 34 H 2.893114 4.123380 4.791448 4.169900 5.118118 35 H 4.555180 3.846208 4.095801 5.573931 4.995655 36 H 3.355014 3.006758 5.346977 4.136732 3.847512 37 H 4.532979 4.634492 4.297247 5.494616 5.578280 38 H 4.023925 2.903510 4.935345 5.079331 4.224093 39 H 3.352392 1.084110 6.618398 3.867643 2.148591 40 H 2.153045 3.866970 8.655403 1.083428 3.411668 41 H 3.843214 2.165834 8.928704 3.401393 1.084146 42 H 3.709093 4.802757 7.097792 4.399697 5.370549 43 H 7.580675 8.340838 2.220200 8.922196 9.592992 44 H 5.795694 4.895663 7.950357 6.365754 5.536675 45 H 9.252831 9.552678 2.745433 10.621676 10.892854 46 H 7.366182 6.634801 2.669533 8.621645 7.993199 47 H 11.257968 11.186913 4.656071 12.625288 12.564310 48 H 9.788225 8.844378 4.629661 11.017209 10.171139 21 22 23 24 25 21 C 0.000000 22 C 6.877816 0.000000 23 C 5.076298 8.854075 0.000000 24 C 7.812868 2.538934 9.809070 0.000000 25 C 2.090476 7.665116 5.632907 7.936417 0.000000 26 C 8.854059 3.027680 11.109451 1.403572 9.051295 27 C 7.977901 3.776793 9.771479 1.403093 7.746582 28 C 9.890306 4.411200 12.214852 2.425722 9.873815 29 C 9.111295 4.959020 11.006288 2.426447 8.688007 30 C 10.011904 5.219549 12.173844 2.803580 9.712857 31 C 11.236769 6.624658 13.444650 4.232337 10.787619 32 H 4.950066 4.212254 4.841747 5.688402 6.038218 33 H 3.199772 3.826413 6.132546 4.651804 3.870961 34 H 2.647396 4.612481 5.109530 6.054359 4.137541 35 H 6.407856 4.868180 5.731317 4.899217 6.525043 36 H 6.153348 5.780612 4.319333 6.397748 6.581117 37 H 7.009290 4.632293 5.934592 5.357830 7.592442 38 H 3.677858 5.671863 5.127315 5.626445 3.140401 39 H 4.690083 7.285659 3.373301 7.430882 4.281890 40 H 5.052409 8.513970 2.162603 9.986597 6.332226 41 H 5.781132 9.439608 2.145291 9.847993 5.544025 42 H 1.081150 6.945803 5.172684 8.202851 3.150063 43 H 7.615145 1.080629 9.825356 2.948840 8.472403 44 H 3.136140 8.483326 6.223773 8.498350 1.081456 45 H 9.005864 2.731111 11.351976 2.165337 9.430351 46 H 7.377192 4.041459 8.868312 2.147003 7.039553 47 H 10.741194 5.070965 13.204108 3.408789 10.785186 48 H 9.438702 5.900827 11.160666 3.409767 8.789037 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718822 2.452912 2.453082 1.428757 32 H 6.809165 6.141686 8.077186 7.520987 8.393964 33 H 5.726851 4.968763 6.830231 6.206177 7.042052 34 H 7.077949 6.518589 8.298376 7.825351 8.634161 35 H 6.239175 4.685539 7.179528 5.872965 7.027576 36 H 7.693943 6.363903 8.753257 7.604928 8.719598 37 H 6.521013 5.546245 7.618203 6.798605 7.744336 38 H 6.947219 5.287119 7.803116 6.362838 7.553236 39 H 8.816962 7.036635 9.704627 8.113048 9.396329 40 H 11.152697 10.249106 12.390729 11.580718 12.592607 41 H 11.227075 9.504586 12.162634 10.585367 11.875652 42 H 9.175409 8.528818 10.291945 9.718052 10.544285 43 H 2.920387 4.323120 4.256626 5.323693 5.300933 44 H 9.611853 8.158361 10.322115 8.977874 10.035252 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873808 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359679 3.254425 0.000000 34 H 9.995451 2.607713 1.779207 0.000000 35 H 8.269382 3.059453 4.260695 4.746756 0.000000 36 H 9.998992 2.497797 4.715411 4.528809 1.776171 37 H 9.053559 2.474963 4.853545 4.877972 1.774253 38 H 8.720691 4.034410 2.598005 3.460426 3.488482 39 H 10.545595 4.314890 4.529923 4.582022 3.542646 40 H 13.950581 4.493966 6.149611 4.651045 6.443984 41 H 13.021050 5.801964 6.602777 6.117937 5.556891 42 H 11.815275 4.914422 3.582831 2.547754 6.843743 43 H 6.635428 5.144816 4.667964 5.394797 5.924294 44 H 11.012697 6.969254 4.765679 5.189724 7.119829 45 H 4.581344 6.841922 5.913918 7.086126 6.709261 46 H 4.597524 5.574527 4.499325 6.023914 3.819619 47 H 2.675549 8.954864 7.709700 9.131168 8.201773 48 H 2.676028 8.049921 6.707761 8.356743 6.084883 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987547 4.819918 0.000000 39 H 3.163699 4.706425 2.416180 0.000000 40 H 4.939775 6.139096 6.057676 4.950980 0.000000 41 H 4.517949 6.285421 4.772615 2.499322 4.300204 42 H 6.420326 7.186805 4.508976 5.358837 4.694187 43 H 6.815406 5.592002 6.667471 8.346802 9.353472 44 H 7.264903 8.338173 3.664634 4.667077 7.150655 45 H 8.008687 6.741384 7.463984 9.318903 11.187791 46 H 5.527935 4.924911 4.392482 6.023783 9.496654 47 H 9.741313 8.536285 8.827603 10.760006 13.291268 48 H 7.847329 7.205655 6.459316 8.091272 11.925088 41 42 43 44 45 41 H 0.000000 42 H 6.243175 0.000000 43 H 10.485040 7.610263 0.000000 44 H 5.812580 4.167134 9.292805 0.000000 45 H 11.663409 9.204447 2.256686 10.073532 0.000000 46 H 8.488662 7.991830 4.794806 7.426663 4.297771 47 H 13.212226 11.095242 4.704869 11.240248 2.452712 48 H 10.531489 10.134464 6.345766 8.960500 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595239 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802072762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1640 1444. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000630 -0.000003087 -0.000002127 2 9 0.000000361 -0.000002206 -0.000000529 3 9 -0.000000453 0.000001449 0.000000188 4 8 -0.000000303 0.000001564 0.000000647 5 7 -0.000000190 -0.000000680 0.000003035 6 7 -0.000000082 -0.000000394 -0.000001424 7 7 -0.000000096 0.000000210 0.000003982 8 7 -0.000000088 -0.000000968 0.000005553 9 7 -0.000000473 0.000002172 -0.000000531 10 6 -0.000000181 0.000000086 0.000000259 11 6 0.000000149 -0.000000420 -0.000001550 12 6 0.000000192 -0.000001189 0.000001333 13 6 -0.000000296 0.000000376 0.000000175 14 6 -0.000000165 0.000001091 -0.000002728 15 6 0.000000189 -0.000000929 -0.000001725 16 6 0.000000416 -0.000000588 -0.000000377 17 6 -0.000000174 0.000001976 0.000000827 18 6 0.000000411 -0.000001174 -0.000001550 19 6 0.000000049 -0.000000414 -0.000000075 20 6 -0.000000337 0.000002399 0.000000458 21 6 0.000000512 -0.000002081 0.000003865 22 6 0.000000516 -0.000002757 -0.000001931 23 6 -0.000000150 0.000001125 0.000000389 24 6 0.000000177 -0.000000504 -0.000001405 25 6 -0.000000074 0.000000299 0.000004924 26 6 0.000000204 -0.000001399 -0.000001693 27 6 -0.000000237 0.000001074 -0.000000824 28 6 0.000000066 -0.000000791 -0.000001255 29 6 -0.000000517 0.000001821 -0.000000805 30 6 -0.000000203 0.000000873 -0.000000905 31 6 0.000000183 0.000001787 -0.000000970 32 1 0.000000337 -0.000001321 -0.000001991 33 1 0.000000174 -0.000001425 0.000001422 34 1 0.000000428 -0.000002361 0.000000928 35 1 -0.000000307 0.000001982 -0.000002383 36 1 -0.000000182 0.000001545 -0.000002723 37 1 -0.000000019 0.000000672 -0.000003993 38 1 -0.000000246 0.000001508 0.000001731 39 1 -0.000000578 0.000002902 0.000000792 40 1 0.000000244 -0.000001339 -0.000000362 41 1 -0.000000680 0.000003552 0.000000801 42 1 0.000000412 -0.000002809 0.000003517 43 1 0.000000733 -0.000003769 -0.000002174 44 1 -0.000000389 0.000001302 0.000006040 45 1 0.000000503 -0.000002630 -0.000002077 46 1 -0.000000289 0.000001800 -0.000000732 47 1 0.000000335 -0.000001393 -0.000001660 48 1 -0.000000511 0.000003063 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 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 0.000000414 RMS 0.000000068 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= -5.18D-11 DEPred=-9.12D-12 R= 5.68D+00 Trust test= 5.68D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.42158714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31057 0.68943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 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0.00000 0.00000 -3.14015 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 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=-1.977455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716905 2.570070 2 9 0 -3.569139 -1.124043 1.740377 3 9 0 -7.011482 -1.113592 -1.428629 4 8 0 -0.871653 0.275430 -1.264326 5 7 0 -2.122055 2.042585 0.714922 6 7 0 1.547884 -1.021105 0.236549 7 7 0 -1.813692 2.737679 -0.402165 8 7 0 -3.474223 3.765184 0.724597 9 7 0 8.648122 0.957626 -1.666365 10 6 0 -1.559276 -0.214792 -0.140725 11 6 0 -0.888227 -1.566565 0.262674 12 6 0 -1.431720 0.804088 1.016672 13 6 0 -3.037260 -0.461101 -0.474549 14 6 0 -0.806527 -2.523768 -0.929623 15 6 0 0.476512 -1.386728 0.873044 16 6 0 -3.968856 -0.899536 0.467976 17 6 0 -3.518359 -0.256803 -1.770154 18 6 0 2.650203 -0.972075 1.061016 19 6 0 -5.304777 -1.125904 0.179663 20 6 0 -4.850685 -0.470456 -2.111008 21 6 0 -3.113208 2.666950 1.370247 22 6 0 2.403004 -1.318259 2.367219 23 6 0 -5.723128 -0.901909 -1.123816 24 6 0 3.945435 -0.566072 0.496042 25 6 0 -2.654844 3.758620 -0.352614 26 6 0 5.122838 -0.581211 1.259917 27 6 0 4.015310 -0.150148 -0.842164 28 6 0 6.332338 -0.190410 0.709817 29 6 0 5.219922 0.242383 -1.403886 30 6 0 6.388321 0.225284 -0.629180 31 6 0 7.633868 0.628852 -1.201101 32 1 0 -1.530544 -2.010862 1.029089 33 1 0 -0.372747 1.027404 1.169499 34 1 0 -1.852040 0.410574 1.942020 35 1 0 -0.151253 -2.114469 -1.699844 36 1 0 -1.797568 -2.688151 -1.360256 37 1 0 -0.407138 -3.489001 -0.607526 38 1 0 -1.065083 1.231400 -1.326234 39 1 0 -2.813448 0.072262 -2.525211 40 1 0 -5.990430 -1.464564 0.947130 41 1 0 -5.210746 -0.308471 -3.120707 42 1 0 -3.527625 2.296584 2.297594 43 1 0 3.086166 -1.357617 3.203580 44 1 0 -2.668017 4.520420 -1.120100 45 1 0 5.101832 -0.905857 2.294923 46 1 0 3.106831 -0.138667 -1.433645 47 1 0 7.236264 -0.206949 1.309260 48 1 0 5.262424 0.563479 -2.439289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615407 4.273546 6.297133 0.000000 5 N 5.081775 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334418 8.720328 3.128544 4.804527 7 N 5.937203 4.752366 6.550034 2.773703 1.351343 8 N 7.162662 4.994533 6.399300 4.786186 2.189932 9 N 9.353059 12.853042 15.797774 9.552651 11.083518 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678132 2.968164 6.386763 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089028 6.382716 2.819889 5.028590 15 C 1.750356 4.145909 7.838518 3.024677 4.305548 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258182 9.978303 4.400790 5.655298 19 C 6.536399 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836209 6.109235 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143087 5.873799 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637311 11.138140 5.197245 6.608134 25 C 7.079328 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722153 12.439993 6.560454 7.724622 27 C 4.975927 8.071050 11.084327 4.923590 6.700734 28 C 6.078851 9.998648 13.545580 7.484098 8.744315 29 C 6.293704 9.434040 12.306362 6.093263 7.850777 30 C 6.767360 10.324073 13.490235 7.287877 8.805435 31 C 8.192128 11.714618 14.750395 8.513095 10.042301 32 H 2.768075 2.334148 6.073397 3.304698 4.108408 33 H 3.279260 3.895067 7.443584 2.595742 2.072996 34 H 3.419297 2.311739 6.348559 3.355605 2.059644 35 H 4.382078 4.949546 6.938160 2.533825 5.195792 36 H 4.783434 3.898566 5.446909 3.106337 5.176052 37 H 3.817928 4.593900 7.066409 3.849429 5.940391 38 H 5.212338 4.606790 6.392897 0.977305 2.437526 39 H 6.470060 4.494158 4.498025 2.324151 3.854693 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872054 3.465964 6.136066 4.881243 2.131899 43 H 2.446990 6.818254 11.112129 6.188163 6.699279 44 H 8.012796 6.391738 7.120601 4.611688 3.131301 45 H 4.435237 8.691424 12.674398 7.053099 7.960794 46 H 4.906616 7.457476 10.165174 4.003558 6.059327 47 H 6.777928 10.852817 14.536722 8.520231 9.643223 48 H 7.117244 9.915334 12.429110 6.252232 8.165006 6 7 8 9 10 6 N 0.000000 7 N 5.082972 0.000000 8 N 6.954733 2.254490 0.000000 9 N 7.612479 10.687204 12.670846 0.000000 10 C 3.232169 2.974923 4.500669 10.387161 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580218 2.428534 3.609047 10.431945 1.547241 13 C 4.673629 3.425573 4.414790 11.831372 1.535104 14 C 3.026748 5.382882 7.028795 10.102143 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522930 4.316389 4.697886 12.930298 2.577881 17 C 5.502530 3.707318 4.733087 12.227382 2.548493 18 C 1.377410 5.985778 7.750058 6.865667 4.442676 19 C 6.853698 5.239607 5.250774 14.227871 3.868017 20 C 6.837830 4.736624 5.279768 13.581418 3.844575 21 C 6.050851 2.198907 1.324127 12.266690 3.605854 22 C 2.315013 6.473071 7.942380 7.775021 4.817373 23 C 7.398136 5.389906 5.500543 14.501209 4.333159 24 C 2.454108 6.699932 8.594379 5.395639 5.552541 25 C 6.391854 1.323749 1.353444 11.718726 4.127126 26 C 3.744474 7.867210 9.648170 4.833092 6.837156 27 C 2.830261 6.520001 8.595213 4.834193 5.618914 28 C 4.879040 8.727428 10.574289 3.510995 7.937353 29 C 4.215602 7.530051 9.619186 3.511840 6.911014 30 C 5.072751 8.581182 10.565671 2.592061 7.974745 31 C 6.467488 9.712972 11.701905 1.163303 9.292471 32 H 3.329333 4.967626 6.101911 10.939956 2.143632 33 H 2.958987 2.733403 4.160834 9.456377 2.160460 34 H 4.064212 3.303346 3.920077 11.116344 2.194224 35 H 2.798594 5.290654 7.175680 9.320294 2.832341 36 H 4.064587 5.509794 6.985937 11.067873 2.767949 37 H 3.259614 6.386871 7.987789 10.143539 3.502252 38 H 3.787303 1.919166 4.053385 9.723013 1.934201 39 H 5.276740 3.551237 4.963422 11.527752 2.709451 40 H 7.584705 6.076561 5.807847 15.066007 4.730802 41 H 7.580112 5.311260 5.864857 13.992367 4.714054 42 H 6.404355 3.228132 2.152663 12.874572 4.015820 43 H 3.358992 7.333584 8.684881 7.746746 5.836998 44 H 7.093857 2.103204 2.150176 11.876317 4.960919 45 H 4.108617 8.268864 9.891071 5.633875 7.126030 46 H 2.449196 5.792138 7.950367 5.653488 4.842519 47 H 5.845616 9.669617 11.438278 3.493411 8.914260 48 H 4.844463 7.677789 9.828027 3.495098 7.240490 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487702 0.000000 16 C 3.158696 3.104910 1.395869 3.819913 4.490294 17 C 3.572879 3.639500 1.397064 3.633133 4.921608 18 C 3.675766 4.451833 5.913230 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839296 5.828561 20 C 4.747305 4.805848 2.442662 4.686894 6.174395 21 C 4.909166 2.534299 3.632319 6.128110 5.437427 22 C 3.914456 4.586223 6.197325 4.756418 2.438979 23 C 5.073499 5.090020 2.798169 5.180840 6.531313 24 C 4.941633 5.573346 7.050610 5.333502 3.584555 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172383 6.703764 8.343260 6.612487 4.731476 27 C 5.222219 5.834036 7.068987 5.375112 4.122397 28 C 7.364122 7.833503 9.448034 7.687374 5.979006 29 C 6.584771 7.100631 8.339042 6.647903 5.508026 30 C 7.546806 8.012296 9.451805 7.708009 6.309100 31 C 8.921244 9.334565 10.751225 9.014044 7.719610 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576268 34 H 2.767349 1.089858 2.829199 4.236720 3.129723 35 H 2.166750 4.187724 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750725 39 H 3.763580 3.871651 2.130677 3.648699 4.949811 40 H 5.148918 5.092490 3.427728 5.613997 6.467835 41 H 5.631540 5.712857 3.427753 5.394954 7.032609 42 H 5.102083 2.874217 3.940820 6.407425 5.623989 43 H 4.948574 5.465055 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982484 45 H 6.359825 6.873510 8.608867 6.922719 4.862773 46 H 4.569122 5.243213 6.226852 4.610544 3.714437 47 H 8.303688 8.731651 10.430333 8.664106 6.875783 48 H 7.047567 7.537448 8.590386 6.974408 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777042 4.309826 6.823125 4.539406 4.998128 22 C 6.662061 7.301170 1.373723 8.014505 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806377 1.470258 9.272537 9.174834 25 C 4.909013 4.344963 7.247161 5.582476 5.079247 26 C 9.131671 9.162798 2.511226 10.497562 10.528370 27 C 8.125575 7.591358 2.482171 9.426572 8.962055 28 C 10.328405 10.158292 3.780536 11.686687 11.536701 29 C 9.446772 8.760188 3.762194 10.730757 10.120538 30 C 10.475691 9.983814 4.273635 11.798665 11.357603 31 C 11.821379 11.201802 5.702372 13.129898 12.565845 32 H 2.737748 3.855373 4.307987 3.968566 4.822489 33 H 4.139714 4.492842 3.626004 5.471877 5.749543 34 H 2.893113 4.123379 4.791459 4.169900 5.118118 35 H 4.555174 3.846203 4.095799 5.573924 4.995648 36 H 3.355007 3.006758 5.346975 4.136724 3.847509 37 H 4.532976 4.634491 4.297242 5.494612 5.578278 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618395 3.867643 2.148591 40 H 2.153045 3.866970 8.655406 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709093 4.802754 7.097804 4.399696 5.370547 43 H 7.580680 8.340838 2.220200 8.922202 9.592993 44 H 5.795695 4.895662 7.950361 6.365756 5.536676 45 H 9.252846 9.552687 2.745431 10.621688 10.892860 46 H 7.366168 6.634782 2.669534 8.621633 7.993182 47 H 11.257982 11.186920 4.656070 12.625299 12.564315 48 H 9.788215 8.844363 4.629661 11.017199 10.171125 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076297 8.854078 0.000000 24 C 7.812881 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632908 7.936426 0.000000 26 C 8.854105 3.027681 11.109456 1.403571 9.051338 27 C 7.977880 3.776791 9.771471 1.403093 7.746553 28 C 9.890349 4.411200 12.214856 2.425722 9.873856 29 C 9.111279 4.959018 11.006280 2.426447 8.687982 30 C 10.011918 5.219548 12.173842 2.803580 9.712867 31 C 11.236784 6.624657 13.444648 4.232337 10.787630 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651817 3.870960 34 H 2.647396 4.612490 5.109530 6.054371 4.137541 35 H 6.407855 4.868180 5.731309 4.899214 6.525042 36 H 6.153346 5.780612 4.319327 6.397745 6.581118 37 H 7.009289 4.632292 5.934589 5.357823 7.592442 38 H 3.677857 5.671859 5.127316 5.626445 3.140401 39 H 4.690081 7.285657 3.373301 7.430877 4.281888 40 H 5.052410 8.513976 2.162603 9.986600 6.332229 41 H 5.781130 9.439608 2.145292 9.847989 5.544024 42 H 1.081150 6.945812 5.172682 8.202867 3.150063 43 H 7.615148 1.080629 9.825359 2.948839 8.472401 44 H 3.136140 8.483326 6.223775 8.498357 1.081456 45 H 9.005935 2.731112 11.351985 2.165336 9.430420 46 H 7.377139 4.041457 8.868298 2.147003 7.039486 47 H 10.741256 5.070965 13.204115 3.408789 10.785247 48 H 9.438664 5.900825 11.160654 3.409767 8.788986 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718822 2.452912 2.453082 1.428757 32 H 6.809161 6.141689 8.077183 7.520989 8.393964 33 H 5.726890 4.968748 6.830266 6.206167 7.042065 34 H 7.077981 6.518580 8.298406 7.825345 8.634174 35 H 6.239159 4.685554 7.179513 5.872977 7.027574 36 H 7.693927 6.363915 8.753243 7.604939 8.719596 37 H 6.520983 5.546264 7.618178 6.798620 7.744331 38 H 6.947237 5.287097 7.803133 6.362820 7.553237 39 H 8.816964 7.036622 9.704628 8.113036 9.396324 40 H 11.152707 10.249102 12.390738 11.580714 12.592610 41 H 11.227075 9.504575 12.162633 10.585356 11.875646 42 H 9.175456 8.528801 10.291989 9.718039 10.544301 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611896 8.158328 10.322156 8.977846 10.035261 45 H 1.084930 3.404840 2.130392 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359692 3.254423 0.000000 34 H 9.995464 2.607711 1.779207 0.000000 35 H 8.269381 3.059453 4.260699 4.746757 0.000000 36 H 9.998990 2.497797 4.715413 4.528807 1.776171 37 H 9.053553 2.474963 4.853546 4.877972 1.774253 38 H 8.720692 4.034410 2.598004 3.460425 3.488482 39 H 10.545590 4.314893 4.529923 4.582021 3.542642 40 H 13.950583 4.493967 6.149611 4.651045 6.443977 41 H 13.021044 5.801968 6.602777 6.117936 5.556884 42 H 11.815292 4.914421 3.582831 2.547754 6.843741 43 H 6.635426 5.144818 4.667964 5.394804 5.924295 44 H 11.012706 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841914 5.913974 7.086174 6.709233 46 H 4.597524 5.574533 4.499282 6.023884 3.819655 47 H 2.675549 8.954860 7.709747 9.131209 8.201752 48 H 2.676028 8.049925 6.707736 8.356725 6.084906 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987551 4.819919 0.000000 39 H 3.163702 4.706425 2.416180 0.000000 40 H 4.939766 6.139091 6.057677 4.950980 0.000000 41 H 4.517948 6.285419 4.772616 2.499322 4.300204 42 H 6.420323 7.186804 4.508976 5.358835 4.694187 43 H 6.815407 5.592003 6.667465 8.346798 9.353480 44 H 7.264905 8.338173 3.664634 4.667076 7.150657 45 H 8.008659 6.741335 7.464013 9.318909 11.187804 46 H 5.527963 4.924956 4.392435 6.023762 9.496644 47 H 9.741292 8.536248 8.827629 10.760011 13.291281 48 H 7.847349 7.205685 6.459285 8.091254 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485040 7.610271 0.000000 44 H 5.812580 4.167134 9.292801 0.000000 45 H 11.663412 9.204519 2.256692 10.073600 0.000000 46 H 8.488645 7.991783 4.794802 7.426592 4.297770 47 H 13.212228 11.095305 4.704870 11.240310 2.452713 48 H 10.531473 10.134431 6.345761 8.960443 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800619854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000589 -0.000003079 -0.000002082 2 9 0.000000385 -0.000002204 -0.000000523 3 9 -0.000000298 0.000001473 0.000000241 4 8 -0.000000269 0.000001477 0.000000641 5 7 0.000000094 -0.000000880 0.000002921 6 7 0.000000025 -0.000000277 -0.000001414 7 7 -0.000000188 0.000000396 0.000003837 8 7 -0.000000019 -0.000000953 0.000005370 9 7 -0.000000444 0.000002190 -0.000000543 10 6 -0.000000047 0.000000119 0.000000160 11 6 0.000000123 -0.000000389 -0.000001575 12 6 0.000000185 -0.000001272 0.000001363 13 6 -0.000000108 0.000000438 0.000000213 14 6 -0.000000127 0.000001068 -0.000002740 15 6 0.000000262 -0.000001025 -0.000001699 16 6 0.000000198 -0.000000689 -0.000000111 17 6 -0.000000357 0.000001989 0.000000556 18 6 0.000000281 -0.000001216 -0.000001631 19 6 0.000000059 -0.000000400 -0.000000114 20 6 -0.000000406 0.000002366 0.000000549 21 6 0.000000252 -0.000001819 0.000003964 22 6 0.000000532 -0.000002775 -0.000001969 23 6 -0.000000201 0.000001151 0.000000243 24 6 0.000000122 -0.000000507 -0.000001381 25 6 -0.000000099 0.000000262 0.000005100 26 6 0.000000248 -0.000001385 -0.000001655 27 6 -0.000000203 0.000001079 -0.000000904 28 6 0.000000126 -0.000000720 -0.000001353 29 6 -0.000000383 0.000001794 -0.000000760 30 6 -0.000000209 0.000000886 -0.000000946 31 6 -0.000000007 0.000001716 -0.000000875 32 1 0.000000277 -0.000001301 -0.000001970 33 1 0.000000217 -0.000001437 0.000001416 34 1 0.000000398 -0.000002400 0.000000994 35 1 -0.000000300 0.000001996 -0.000002385 36 1 -0.000000202 0.000001548 -0.000002722 37 1 -0.000000025 0.000000688 -0.000003978 38 1 -0.000000310 0.000001512 0.000001790 39 1 -0.000000540 0.000002910 0.000000791 40 1 0.000000244 -0.000001334 -0.000000370 41 1 -0.000000650 0.000003551 0.000000840 42 1 0.000000411 -0.000002866 0.000003600 43 1 0.000000721 -0.000003765 -0.000002165 44 1 -0.000000375 0.000001254 0.000006068 45 1 0.000000515 -0.000002609 -0.000002064 46 1 -0.000000292 0.000001773 -0.000000719 47 1 0.000000313 -0.000001374 -0.000001657 48 1 -0.000000519 0.000003041 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001649 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 0.000000024 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= -4.09D-12 DEPred=-1.98D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.22123379D-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: 0.73464 0.26536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 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0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 -0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00001 -0.00000 -0.92028 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00000 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00000 -2.98549 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00000 -2.99048 D34 -0.82066 -0.00000 0.00000 -0.00001 -0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00001 -0.00000 1.22749 D36 1.17589 -0.00000 0.00000 -0.00001 -0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 -0.00001 -0.00000 -2.93748 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00000 -0.88932 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.699008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716884 2.570074 2 9 0 -3.569143 -1.124054 1.740370 3 9 0 -7.011475 -1.113600 -1.428649 4 8 0 -0.871651 0.275445 -1.264316 5 7 0 -2.122068 2.042585 0.714936 6 7 0 1.547887 -1.021101 0.236549 7 7 0 -1.813702 2.737687 -0.402146 8 7 0 -3.474246 3.765178 0.724612 9 7 0 8.648132 0.957591 -1.666381 10 6 0 -1.559277 -0.214786 -0.140719 11 6 0 -0.888224 -1.566558 0.262675 12 6 0 -1.431729 0.804090 1.016683 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806522 -2.523757 -0.929624 15 6 0 0.476515 -1.386718 0.873045 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518354 -0.256795 -1.770156 18 6 0 2.650206 -0.972066 1.061016 19 6 0 -5.304776 -1.125914 0.179650 20 6 0 -4.850678 -0.470451 -2.111016 21 6 0 -3.113228 2.666942 1.370258 22 6 0 2.403006 -1.318242 2.367221 23 6 0 -5.723123 -0.901914 -1.123829 24 6 0 3.945439 -0.566071 0.496039 25 6 0 -2.654860 3.758623 -0.352594 26 6 0 5.122839 -0.581191 1.259920 27 6 0 4.015319 -0.150175 -0.842175 28 6 0 6.332340 -0.190399 0.709816 29 6 0 5.219932 0.242347 -1.403901 30 6 0 6.388328 0.225266 -0.629189 31 6 0 7.633877 0.628824 -1.201114 32 1 0 -1.530540 -2.010859 1.029089 33 1 0 -0.372757 1.027409 1.169514 34 1 0 -1.852051 0.410571 1.942028 35 1 0 -0.151250 -2.114454 -1.699845 36 1 0 -1.797562 -2.688142 -1.360256 37 1 0 -0.407129 -3.488990 -0.607530 38 1 0 -1.065085 1.231414 -1.326221 39 1 0 -2.813442 0.072277 -2.525208 40 1 0 -5.990429 -1.464581 0.947113 41 1 0 -5.210736 -0.308463 -3.120715 42 1 0 -3.527649 2.296569 2.297601 43 1 0 3.086167 -1.357596 3.203583 44 1 0 -2.668033 4.520427 -1.120076 45 1 0 5.101829 -0.905814 2.294932 46 1 0 3.106842 -0.138709 -1.433660 47 1 0 7.236263 -0.206924 1.309263 48 1 0 5.262438 0.563421 -2.439310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081765 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334423 8.720327 3.128544 4.804539 7 N 5.937191 4.752368 6.550036 2.773704 1.351343 8 N 7.162652 4.994533 6.399296 4.786185 2.189932 9 N 9.353060 12.853055 15.797774 9.552657 11.083551 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914322 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978304 4.400788 5.655307 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836208 6.109231 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143080 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637319 11.138141 5.197245 6.608150 25 C 7.079317 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722160 12.439993 6.560450 7.724628 27 C 4.975927 8.071061 11.084327 4.923599 6.700769 28 C 6.078851 9.998656 13.545580 7.484096 8.744327 29 C 6.293704 9.434052 12.306361 6.093272 7.850815 30 C 6.767361 10.324084 13.490235 7.287881 8.805462 31 C 8.192129 11.714630 14.750395 8.513100 10.042332 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279247 3.895068 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949542 6.938151 2.533827 5.195793 36 H 4.783438 3.898558 5.446902 3.106342 5.176051 37 H 3.817936 4.593897 7.066406 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872048 3.465961 6.136060 4.881242 2.131899 43 H 2.446990 6.818261 11.112132 6.188155 6.699276 44 H 8.012783 6.391739 7.120602 4.611688 3.131301 45 H 4.435237 8.691428 12.674398 7.053091 7.960787 46 H 4.906617 7.457489 10.165174 4.003574 6.059373 47 H 6.777928 10.852824 14.536721 8.520227 9.643230 48 H 7.117244 9.915348 12.429110 6.252247 8.165055 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687236 12.670890 0.000000 10 C 3.232173 2.974924 4.500668 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431970 1.547241 13 C 4.673631 3.425575 4.414788 11.831378 1.535104 14 C 3.026744 5.382884 7.028794 10.102133 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316391 4.697884 12.930306 2.577881 17 C 5.502529 3.707319 4.733083 12.227383 2.548493 18 C 1.377410 5.985782 7.750068 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227876 3.868017 20 C 6.837829 4.736625 5.279764 13.581417 3.844575 21 C 6.050864 2.198907 1.324127 12.266730 3.605852 22 C 2.315013 6.473065 7.942380 7.775022 4.817371 23 C 7.398136 5.389907 5.500539 14.501210 4.333159 24 C 2.454108 6.699945 8.594399 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718765 4.127126 26 C 3.744475 7.867211 9.648178 4.833093 6.837156 27 C 2.830261 6.520035 8.595253 4.834193 5.618926 28 C 4.879041 8.727437 10.574305 3.510996 7.937356 29 C 4.215601 7.530089 9.619233 3.511841 6.911026 30 C 5.072752 8.581207 10.565705 2.592061 7.974752 31 C 6.467488 9.713001 11.701945 1.163303 9.292480 32 H 3.329332 4.967626 6.101910 10.939955 2.143632 33 H 2.959002 2.733402 4.160834 9.456407 2.160460 34 H 4.064224 3.303346 3.920077 11.116371 2.194224 35 H 2.798590 5.290656 7.175678 9.320285 2.832340 36 H 4.064584 5.509797 6.985934 11.067864 2.767949 37 H 3.259606 6.386872 7.987787 10.143520 3.502252 38 H 3.787306 1.919167 4.053385 9.723028 1.934201 39 H 5.276738 3.551237 4.963417 11.527751 2.709451 40 H 7.584708 6.076563 5.807845 15.066013 4.730801 41 H 7.580109 5.311261 5.864851 13.992363 4.714054 42 H 6.404368 3.228132 2.152663 12.874613 4.015818 43 H 3.358992 7.333576 8.684879 7.746748 5.836995 44 H 7.093866 2.103204 2.150176 11.876357 4.960919 45 H 4.108618 8.268852 9.891063 5.633875 7.126026 46 H 2.449195 5.792186 7.950420 5.653489 4.842535 47 H 5.845616 9.669619 11.438287 3.493412 8.914260 48 H 4.844463 7.677840 9.828087 3.495099 7.240505 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451841 5.913232 4.280113 2.220857 19 C 4.439256 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573361 7.050612 5.333497 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703770 8.343261 6.612487 4.731477 27 C 5.222218 5.834064 7.068994 5.375099 4.122396 28 C 7.364122 7.833514 9.448036 7.687371 5.979006 29 C 6.584769 7.100661 8.339049 6.647889 5.508026 30 C 7.546806 8.012318 9.451810 7.708000 6.309100 31 C 8.921244 9.334589 10.751231 9.014034 7.719610 32 H 1.094241 2.816711 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576270 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623992 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359826 6.873506 8.608865 6.922725 4.862774 46 H 4.569120 5.243251 6.226861 4.610523 3.714437 47 H 8.303689 8.731658 10.430333 8.664106 6.875784 48 H 7.047566 7.537485 8.590395 6.974389 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309822 6.823136 4.539403 4.998123 22 C 6.662064 7.301168 1.373723 8.014509 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806376 1.470258 9.272540 9.174833 25 C 4.909013 4.344961 7.247168 5.582476 5.079245 26 C 9.131674 9.162795 2.511226 10.497564 10.528367 27 C 8.125582 7.591360 2.482171 9.426577 8.962055 28 C 10.328409 10.158290 3.780536 11.686690 11.536699 29 C 9.446780 8.760191 3.762194 10.730762 10.120538 30 C 10.475698 9.983814 4.273635 11.798669 11.357601 31 C 11.821386 11.201803 5.702373 13.129903 12.565844 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626015 5.471877 5.749543 34 H 2.893114 4.123379 4.791470 4.169900 5.118117 35 H 4.555168 3.846197 4.095798 5.573916 4.995641 36 H 3.355000 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802749 7.097817 4.399691 5.370541 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950366 6.365758 5.536675 45 H 9.252847 9.552682 2.745432 10.621690 10.892857 46 H 7.366178 6.634787 2.669534 8.621639 7.993184 47 H 11.257985 11.186917 4.656070 12.625301 12.564311 48 H 9.788224 8.844367 4.629661 11.017205 10.171125 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076294 8.854080 0.000000 24 C 7.812901 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632908 7.936441 0.000000 26 C 8.854115 3.027681 11.109456 1.403571 9.051341 27 C 7.977919 3.776791 9.771473 1.403093 7.746591 28 C 9.890366 4.411200 12.214856 2.425722 9.873867 29 C 9.111322 4.959019 11.006282 2.426447 8.688026 30 C 10.011951 5.219549 12.173843 2.803580 9.712897 31 C 11.236821 6.624658 13.444649 4.232337 10.787665 32 H 4.950063 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826414 6.132547 4.651835 3.870960 34 H 2.647395 4.612493 5.109530 6.054387 4.137541 35 H 6.407854 4.868182 5.731301 4.899210 6.525042 36 H 6.153342 5.780613 4.319321 6.397740 6.581119 37 H 7.009288 4.632294 5.934586 5.357814 7.592442 38 H 3.677857 5.671852 5.127316 5.626449 3.140401 39 H 4.690076 7.285652 3.373301 7.430874 4.281886 40 H 5.052408 8.513981 2.162603 9.986605 6.332229 41 H 5.781125 9.439606 2.145292 9.847985 5.544022 42 H 1.081150 6.945816 5.172677 8.202889 3.150063 43 H 7.615149 1.080629 9.825362 2.948840 8.472395 44 H 3.136140 8.483320 6.223775 8.498371 1.081456 45 H 9.005930 2.731112 11.351984 2.165336 9.430408 46 H 7.377188 4.041458 8.868301 2.147004 7.039538 47 H 10.741266 5.070965 13.204115 3.408789 10.785251 48 H 9.438718 5.900826 11.160656 3.409767 8.789044 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809161 6.141687 8.077183 7.520988 8.393963 33 H 5.726897 4.968783 6.830279 6.206204 7.042091 34 H 7.077991 6.518608 8.298420 7.825374 8.634197 35 H 6.239160 4.685539 7.179512 5.872963 7.027566 36 H 7.693927 6.363903 8.753241 7.604926 8.719588 37 H 6.520982 5.546240 7.618172 6.798595 7.744315 38 H 6.947233 5.287115 7.803133 6.362839 7.553248 39 H 8.816959 7.036622 9.704623 8.113036 9.396322 40 H 11.152711 10.249108 12.390742 11.580720 12.592615 41 H 11.227071 9.504572 12.162628 10.585353 11.875642 42 H 9.175468 8.528840 10.292009 9.718082 10.544335 43 H 2.920387 4.323117 4.256625 5.323690 5.300931 44 H 9.611897 8.158366 10.322166 8.977890 10.035290 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359721 3.254421 0.000000 34 H 9.995489 2.607709 1.779207 0.000000 35 H 8.269372 3.059453 4.260703 4.746758 0.000000 36 H 9.998982 2.497796 4.715414 4.528804 1.776171 37 H 9.053536 2.474964 4.853548 4.877972 1.774253 38 H 8.720705 4.034410 2.598004 3.460426 3.488484 39 H 10.545589 4.314896 4.529922 4.582021 3.542638 40 H 13.950590 4.493969 6.149611 4.651045 6.443969 41 H 13.021039 5.801972 6.602777 6.117936 5.556877 42 H 11.815331 4.914418 3.582832 2.547754 6.843739 43 H 6.635427 5.144818 4.667959 5.394806 5.924298 44 H 11.012742 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841915 5.913968 7.086174 6.709240 46 H 4.597525 5.574531 4.499329 6.023919 3.819631 47 H 2.675550 8.954860 7.709754 9.131219 8.201753 48 H 2.676029 8.049923 6.707781 8.356760 6.084886 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706426 2.416179 0.000000 40 H 4.939756 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772615 2.499322 4.300204 42 H 6.420316 7.186801 4.508976 5.358830 4.694183 43 H 6.815408 5.592006 6.667457 8.346794 9.353486 44 H 7.264907 8.338174 3.664635 4.667074 7.150659 45 H 8.008664 6.741343 7.464002 9.318902 11.187808 46 H 5.527945 4.924923 4.392465 6.023765 9.496650 47 H 9.741293 8.536247 8.827625 10.760005 13.291285 48 H 7.847332 7.205653 6.459313 8.091257 11.925086 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812579 4.167134 9.292793 0.000000 45 H 11.663407 9.204518 2.256690 10.073586 0.000000 46 H 8.488644 7.991831 4.794803 7.426645 4.297770 47 H 13.212222 11.095319 4.704869 11.240312 2.452713 48 H 10.531471 10.134484 6.345763 8.960504 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796691646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1947. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3523 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1947. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2282 2061. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000581 -0.000003066 -0.000002113 2 9 0.000000411 -0.000002203 -0.000000478 3 9 -0.000000254 0.000001481 0.000000266 4 8 -0.000000280 0.000001459 0.000000608 5 7 0.000000082 -0.000000969 0.000003072 6 7 0.000000179 -0.000000233 -0.000001448 7 7 -0.000000159 0.000000383 0.000003682 8 7 0.000000078 -0.000001022 0.000005341 9 7 -0.000000407 0.000002208 -0.000000562 10 6 -0.000000024 0.000000079 0.000000171 11 6 0.000000064 -0.000000326 -0.000001592 12 6 0.000000188 -0.000001281 0.000001374 13 6 -0.000000079 0.000000468 0.000000177 14 6 -0.000000110 0.000001052 -0.000002739 15 6 0.000000222 -0.000001121 -0.000001593 16 6 0.000000084 -0.000000712 -0.000000119 17 6 -0.000000351 0.000001984 0.000000555 18 6 0.000000215 -0.000001206 -0.000001629 19 6 0.000000108 -0.000000389 -0.000000096 20 6 -0.000000449 0.000002352 0.000000568 21 6 0.000000202 -0.000001728 0.000003935 22 6 0.000000572 -0.000002798 -0.000002005 23 6 -0.000000219 0.000001156 0.000000216 24 6 0.000000144 -0.000000500 -0.000001399 25 6 -0.000000216 0.000000386 0.000005174 26 6 0.000000214 -0.000001398 -0.000001699 27 6 -0.000000193 0.000001080 -0.000000856 28 6 0.000000152 -0.000000749 -0.000001298 29 6 -0.000000442 0.000001808 -0.000000785 30 6 -0.000000236 0.000000887 -0.000000934 31 6 -0.000000038 0.000001703 -0.000000852 32 1 0.000000270 -0.000001292 -0.000001971 33 1 0.000000228 -0.000001431 0.000001411 34 1 0.000000404 -0.000002408 0.000000987 35 1 -0.000000294 0.000002005 -0.000002384 36 1 -0.000000209 0.000001548 -0.000002725 37 1 -0.000000025 0.000000690 -0.000003968 38 1 -0.000000311 0.000001528 0.000001821 39 1 -0.000000531 0.000002904 0.000000776 40 1 0.000000235 -0.000001326 -0.000000390 41 1 -0.000000648 0.000003551 0.000000833 42 1 0.000000432 -0.000002871 0.000003582 43 1 0.000000702 -0.000003760 -0.000002173 44 1 -0.000000359 0.000001220 0.000006068 45 1 0.000000530 -0.000002627 -0.000002070 46 1 -0.000000278 0.000001795 -0.000000709 47 1 0.000000320 -0.000001382 -0.000001682 48 1 -0.000000504 0.000003071 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000029 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= 8.59D-11 DEPred=-3.70D-12 R=-2.32D+01 Trust test=-2.32D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.61239952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32968 0.67032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 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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=-5.537982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716895 2.570072 2 9 0 -3.569141 -1.124048 1.740374 3 9 0 -7.011479 -1.113596 -1.428639 4 8 0 -0.871652 0.275437 -1.264321 5 7 0 -2.122061 2.042585 0.714928 6 7 0 1.547885 -1.021103 0.236549 7 7 0 -1.813696 2.737683 -0.402157 8 7 0 -3.474233 3.765182 0.724603 9 7 0 8.648127 0.957610 -1.666373 10 6 0 -1.559276 -0.214789 -0.140722 11 6 0 -0.888226 -1.566562 0.262675 12 6 0 -1.431724 0.804089 1.016677 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806525 -2.523763 -0.929623 15 6 0 0.476514 -1.386723 0.873045 16 6 0 -3.968857 -0.899538 0.467973 17 6 0 -3.518357 -0.256800 -1.770155 18 6 0 2.650205 -0.972071 1.061016 19 6 0 -5.304777 -1.125908 0.179657 20 6 0 -4.850682 -0.470454 -2.111012 21 6 0 -3.113217 2.666947 1.370251 22 6 0 2.403005 -1.318251 2.367220 23 6 0 -5.723126 -0.901912 -1.123822 24 6 0 3.945437 -0.566072 0.496040 25 6 0 -2.654851 3.758621 -0.352606 26 6 0 5.122839 -0.581204 1.259918 27 6 0 4.015313 -0.150158 -0.842168 28 6 0 6.332339 -0.190408 0.709816 29 6 0 5.219926 0.242369 -1.403892 30 6 0 6.388324 0.225276 -0.629184 31 6 0 7.633872 0.628840 -1.201107 32 1 0 -1.530542 -2.010861 1.029090 33 1 0 -0.372752 1.027406 1.169506 34 1 0 -1.852045 0.410573 1.942024 35 1 0 -0.151252 -2.114463 -1.699844 36 1 0 -1.797565 -2.688147 -1.360255 37 1 0 -0.407134 -3.488996 -0.607527 38 1 0 -1.065083 1.231406 -1.326228 39 1 0 -2.813445 0.072268 -2.525210 40 1 0 -5.990430 -1.464572 0.947122 41 1 0 -5.210741 -0.308468 -3.120711 42 1 0 -3.527636 2.296578 2.297597 43 1 0 3.086166 -1.357607 3.203582 44 1 0 -2.668024 4.520423 -1.120090 45 1 0 5.101832 -0.905842 2.294926 46 1 0 3.106835 -0.138682 -1.433651 47 1 0 7.236264 -0.206942 1.309260 48 1 0 5.262430 0.563457 -2.439297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081770 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128544 4.804532 7 N 5.937197 4.752367 6.550035 2.773704 1.351343 8 N 7.162658 4.994533 6.399299 4.786186 2.189932 9 N 9.353059 12.853048 15.797774 9.552653 11.083533 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840941 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382714 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965119 3.836209 6.109233 4.205343 1.342262 22 C 1.712383 6.008092 10.152976 5.143084 5.873798 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637315 11.138140 5.197245 6.608141 25 C 7.079323 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722157 12.439993 6.560452 7.724626 27 C 4.975927 8.071055 11.084327 4.923593 6.700748 28 C 6.078851 9.998652 13.545580 7.484097 8.744321 29 C 6.293704 9.434045 12.306361 6.093266 7.850793 30 C 6.767360 10.324078 13.490235 7.287878 8.805448 31 C 8.192129 11.714624 14.750395 8.513097 10.042315 32 H 2.768075 2.334148 6.073399 3.304698 4.108408 33 H 3.279254 3.895067 7.443584 2.595742 2.072996 34 H 3.419295 2.311739 6.348559 3.355605 2.059644 35 H 4.382080 4.949544 6.938155 2.533826 5.195792 36 H 4.783435 3.898562 5.446905 3.106340 5.176052 37 H 3.817931 4.593898 7.066407 3.849430 5.940391 38 H 5.212333 4.606790 6.392897 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465963 6.136064 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188159 6.699278 44 H 8.012790 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691427 12.674398 7.053096 7.960794 46 H 4.906616 7.457481 10.165173 4.003563 6.059345 47 H 6.777928 10.852821 14.536722 8.520230 9.643228 48 H 7.117244 9.915339 12.429109 6.252238 8.165026 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954739 2.254490 0.000000 9 N 7.612480 10.687219 12.670866 0.000000 10 C 3.232170 2.974924 4.500669 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580223 2.428534 3.609047 10.431957 1.547241 13 C 4.673630 3.425574 4.414789 11.831375 1.535104 14 C 3.026746 5.382883 7.028795 10.102139 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930302 2.577881 17 C 5.502529 3.707319 4.733086 12.227382 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227874 3.868017 20 C 6.837830 4.736624 5.279767 13.581417 3.844575 21 C 6.050857 2.198907 1.324127 12.266708 3.605853 22 C 2.315013 6.473069 7.942380 7.775022 4.817372 23 C 7.398136 5.389906 5.500542 14.501210 4.333159 24 C 2.454108 6.699938 8.594388 5.395640 5.552543 25 C 6.391858 1.323749 1.353444 11.718743 4.127126 26 C 3.744474 7.867212 9.648175 4.833093 6.837156 27 C 2.830261 6.520014 8.595229 4.834193 5.618919 28 C 4.879041 8.727433 10.574298 3.510996 7.937355 29 C 4.215601 7.530067 9.619205 3.511841 6.911018 30 C 5.072752 8.581193 10.565686 2.592061 7.974748 31 C 6.467488 9.712985 11.701923 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958994 2.733403 4.160834 9.456391 2.160460 34 H 4.064218 3.303346 3.920077 11.116357 2.194224 35 H 2.798592 5.290655 7.175679 9.320290 2.832341 36 H 4.064586 5.509795 6.985936 11.067870 2.767949 37 H 3.259611 6.386871 7.987788 10.143531 3.502252 38 H 3.787304 1.919166 4.053385 9.723020 1.934201 39 H 5.276739 3.551237 4.963420 11.527752 2.709451 40 H 7.584706 6.076562 5.807846 15.066010 4.730802 41 H 7.580110 5.311260 5.864855 13.992365 4.714054 42 H 6.404361 3.228132 2.152663 12.874591 4.015819 43 H 3.358992 7.333581 8.684880 7.746747 5.836997 44 H 7.093861 2.103204 2.150176 11.876335 4.960919 45 H 4.108617 8.268861 9.891070 5.633875 7.126029 46 H 2.449195 5.792157 7.950388 5.653489 4.842525 47 H 5.845616 9.669620 11.438284 3.493412 8.914261 48 H 4.844463 7.677809 9.828051 3.495099 7.240496 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451837 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586223 6.197325 4.756418 2.438979 23 C 5.073499 5.090020 2.798169 5.180837 6.531313 24 C 4.941633 5.573353 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703767 8.343261 6.612487 4.731476 27 C 5.222219 5.834047 7.068989 5.375107 4.122396 28 C 7.364122 7.833509 9.448035 7.687372 5.979006 29 C 6.584770 7.100643 8.339044 6.647897 5.508026 30 C 7.546806 8.012306 9.451807 7.708005 6.309100 31 C 8.921244 9.334576 10.751228 9.014040 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092490 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359825 6.873510 8.608867 6.922721 4.862773 46 H 4.569121 5.243228 6.226855 4.610536 3.714437 47 H 8.303689 8.731656 10.430334 8.664105 6.875784 48 H 7.047567 7.537463 8.590389 6.974400 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385299 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823131 4.539405 4.998126 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921365 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247164 5.582476 5.079247 26 C 9.131672 9.162796 2.511226 10.497563 10.528368 27 C 8.125577 7.591358 2.482171 9.426574 8.962054 28 C 10.328407 10.158291 3.780536 11.686689 11.536700 29 C 9.446775 8.760189 3.762194 10.730759 10.120537 30 C 10.475694 9.983814 4.273635 11.798667 11.357602 31 C 11.821382 11.201802 5.702373 13.129900 12.565845 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139714 4.492841 3.626009 5.471877 5.749543 34 H 2.893114 4.123379 4.791465 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355003 3.006758 5.346974 4.136720 3.847508 37 H 4.532975 4.634491 4.297240 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709091 4.802752 7.097810 4.399694 5.370545 43 H 7.580681 8.340837 2.220200 8.922204 9.592992 44 H 5.795696 4.895662 7.950363 6.365757 5.536676 45 H 9.252847 9.552685 2.745431 10.621690 10.892859 46 H 7.366172 6.634783 2.669534 8.621634 7.993182 47 H 11.257983 11.186919 4.656070 12.625301 12.564313 48 H 9.788218 8.844364 4.629661 11.017201 10.171124 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812890 2.538933 9.809070 0.000000 25 C 2.090476 7.665115 5.632908 7.936433 0.000000 26 C 8.854111 3.027681 11.109456 1.403571 9.051341 27 C 7.977896 3.776791 9.771471 1.403093 7.746568 28 C 9.890358 4.411200 12.214856 2.425722 9.873862 29 C 9.111297 4.959019 11.006280 2.426447 8.688000 30 C 10.011933 5.219548 12.173843 2.803580 9.712880 31 C 11.236801 6.624658 13.444648 4.232337 10.787646 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199773 3.826415 6.132547 4.651826 3.870960 34 H 2.647395 4.612491 5.109530 6.054379 4.137541 35 H 6.407855 4.868181 5.731305 4.899212 6.525042 36 H 6.153344 5.780612 4.319324 6.397743 6.581118 37 H 7.009289 4.632293 5.934588 5.357819 7.592442 38 H 3.677857 5.671856 5.127316 5.626447 3.140401 39 H 4.690079 7.285655 3.373301 7.430876 4.281887 40 H 5.052409 8.513979 2.162603 9.986602 6.332229 41 H 5.781128 9.439607 2.145292 9.847987 5.544024 42 H 1.081150 6.945814 5.172680 8.202877 3.150063 43 H 7.615149 1.080629 9.825360 2.948839 8.472398 44 H 3.136140 8.483324 6.223775 8.498363 1.081456 45 H 9.005936 2.731112 11.351985 2.165336 9.430417 46 H 7.377159 4.041457 8.868298 2.147004 7.039506 47 H 10.741263 5.070965 13.204115 3.408790 10.785251 48 H 9.438686 5.900825 11.160654 3.409767 8.789009 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141688 8.077183 7.520989 8.393964 33 H 5.726894 4.968763 6.830273 6.206183 7.042077 34 H 7.077987 6.518592 8.298413 7.825358 8.634184 35 H 6.239158 4.685548 7.179512 5.872972 7.027570 36 H 7.693926 6.363911 8.753242 7.604934 8.719592 37 H 6.520982 5.546254 7.618174 6.798610 7.744323 38 H 6.947236 5.287103 7.803133 6.362827 7.553241 39 H 8.816962 7.036621 9.704625 8.113035 9.396323 40 H 11.152709 10.249104 12.390740 11.580717 12.592612 41 H 11.227073 9.504573 12.162630 10.585354 11.875644 42 H 9.175463 8.528817 10.292000 9.718057 10.544317 43 H 2.920388 4.323117 4.256625 5.323689 5.300930 44 H 9.611898 8.158343 10.322161 8.977864 10.035274 45 H 1.084930 3.404840 2.130391 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359706 3.254422 0.000000 34 H 9.995476 2.607710 1.779207 0.000000 35 H 8.269377 3.059453 4.260701 4.746757 0.000000 36 H 9.998987 2.497797 4.715413 4.528805 1.776171 37 H 9.053546 2.474963 4.853547 4.877972 1.774253 38 H 8.720698 4.034410 2.598004 3.460426 3.488483 39 H 10.545589 4.314894 4.529922 4.582021 3.542640 40 H 13.950586 4.493968 6.149611 4.651045 6.443973 41 H 13.021041 5.801969 6.602777 6.117936 5.556880 42 H 11.815310 4.914419 3.582831 2.547754 6.843740 43 H 6.635426 5.144818 4.667962 5.394805 5.924296 44 H 11.012722 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841914 5.913974 7.086176 6.709235 46 H 4.597525 5.574532 4.499301 6.023898 3.819646 47 H 2.675550 8.954860 7.709752 9.131215 8.201752 48 H 2.676029 8.049925 6.707755 8.356740 6.084898 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706426 2.416180 0.000000 40 H 4.939761 6.139089 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694186 43 H 6.815407 5.592005 6.667461 8.346796 9.353483 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008660 6.741337 7.464009 9.318906 11.187806 46 H 5.527956 4.924943 4.392446 6.023762 9.496646 47 H 9.741292 8.536246 8.827628 10.760008 13.291283 48 H 7.847343 7.205672 6.459295 8.091254 11.925082 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812580 4.167134 9.292797 0.000000 45 H 11.663410 9.204521 2.256691 10.073596 0.000000 46 H 8.488644 7.991802 4.794802 7.426612 4.297770 47 H 13.212225 11.095313 4.704870 11.240313 2.452713 48 H 10.531471 10.134452 6.345762 8.960468 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798709729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.79D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003067 -0.000002107 2 9 0.000000403 -0.000002212 -0.000000462 3 9 -0.000000270 0.000001477 0.000000254 4 8 -0.000000274 0.000001461 0.000000617 5 7 0.000000059 -0.000000925 0.000003028 6 7 0.000000080 -0.000000277 -0.000001443 7 7 -0.000000146 0.000000392 0.000003766 8 7 0.000000030 -0.000001009 0.000005362 9 7 -0.000000379 0.000002210 -0.000000574 10 6 -0.000000034 0.000000090 0.000000189 11 6 0.000000095 -0.000000363 -0.000001575 12 6 0.000000199 -0.000001277 0.000001372 13 6 -0.000000099 0.000000454 0.000000181 14 6 -0.000000122 0.000001062 -0.000002735 15 6 0.000000221 -0.000001054 -0.000001650 16 6 0.000000125 -0.000000689 -0.000000180 17 6 -0.000000342 0.000001986 0.000000574 18 6 0.000000250 -0.000001212 -0.000001612 19 6 0.000000076 -0.000000396 -0.000000116 20 6 -0.000000428 0.000002357 0.000000565 21 6 0.000000238 -0.000001777 0.000003935 22 6 0.000000540 -0.000002785 -0.000001966 23 6 -0.000000207 0.000001147 0.000000252 24 6 0.000000140 -0.000000499 -0.000001411 25 6 -0.000000175 0.000000341 0.000005131 26 6 0.000000285 -0.000001377 -0.000001686 27 6 -0.000000165 0.000001097 -0.000000908 28 6 0.000000158 -0.000000697 -0.000001445 29 6 -0.000000313 0.000001802 -0.000000711 30 6 -0.000000162 0.000000899 -0.000000955 31 6 -0.000000258 0.000001637 -0.000000758 32 1 0.000000283 -0.000001298 -0.000001977 33 1 0.000000215 -0.000001433 0.000001413 34 1 0.000000405 -0.000002394 0.000000980 35 1 -0.000000295 0.000002001 -0.000002389 36 1 -0.000000205 0.000001546 -0.000002726 37 1 -0.000000025 0.000000688 -0.000003976 38 1 -0.000000312 0.000001528 0.000001800 39 1 -0.000000538 0.000002912 0.000000786 40 1 0.000000244 -0.000001331 -0.000000383 41 1 -0.000000651 0.000003553 0.000000832 42 1 0.000000424 -0.000002864 0.000003576 43 1 0.000000717 -0.000003761 -0.000002167 44 1 -0.000000366 0.000001239 0.000006068 45 1 0.000000513 -0.000002617 -0.000002049 46 1 -0.000000293 0.000001777 -0.000000715 47 1 0.000000284 -0.000001377 -0.000001675 48 1 -0.000000521 0.000003039 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 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 0.000000040 RMS 0.000000008 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= -4.96D-11 DEPred=-5.54D-12 R= 8.95D+00 Trust test= 8.95D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.10000691D-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= 5.38259591D-04 Skip linear search -- no minimum in search direction. 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 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 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D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 -0.00001 -0.00001 1.93368 D64 -1.23942 -0.00000 0.00000 -0.00001 -0.00001 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3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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 0.000011 0.000004 NO Predicted change in Energy=-6.267166D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716880 2.570075 2 9 0 -3.569143 -1.124054 1.740370 3 9 0 -7.011474 -1.113602 -1.428650 4 8 0 -0.871651 0.275445 -1.264315 5 7 0 -2.122069 2.042586 0.714936 6 7 0 1.547887 -1.021100 0.236549 7 7 0 -1.813703 2.737688 -0.402146 8 7 0 -3.474249 3.765177 0.724611 9 7 0 8.648134 0.957587 -1.666382 10 6 0 -1.559277 -0.214785 -0.140718 11 6 0 -0.888224 -1.566557 0.262676 12 6 0 -1.431730 0.804091 1.016684 13 6 0 -3.037259 -0.461098 -0.474550 14 6 0 -0.806522 -2.523756 -0.929623 15 6 0 0.476515 -1.386717 0.873046 16 6 0 -3.968857 -0.899542 0.467969 17 6 0 -3.518354 -0.256795 -1.770156 18 6 0 2.650207 -0.972065 1.061017 19 6 0 -5.304776 -1.125915 0.179649 20 6 0 -4.850677 -0.470452 -2.111017 21 6 0 -3.113231 2.666941 1.370257 22 6 0 2.403006 -1.318238 2.367222 23 6 0 -5.723122 -0.901916 -1.123830 24 6 0 3.945440 -0.566071 0.496039 25 6 0 -2.654862 3.758623 -0.352595 26 6 0 5.122840 -0.581196 1.259918 27 6 0 4.015318 -0.150171 -0.842174 28 6 0 6.332342 -0.190406 0.709814 29 6 0 5.219932 0.242350 -1.403900 30 6 0 6.388329 0.225264 -0.629190 31 6 0 7.633878 0.628822 -1.201115 32 1 0 -1.530539 -2.010858 1.029091 33 1 0 -0.372758 1.027411 1.169515 34 1 0 -1.852052 0.410571 1.942028 35 1 0 -0.151249 -2.114453 -1.699844 36 1 0 -1.797561 -2.688142 -1.360255 37 1 0 -0.407128 -3.488989 -0.607529 38 1 0 -1.065085 1.231414 -1.326220 39 1 0 -2.813441 0.072277 -2.525208 40 1 0 -5.990429 -1.464583 0.947112 41 1 0 -5.210735 -0.308464 -3.120715 42 1 0 -3.527652 2.296568 2.297600 43 1 0 3.086167 -1.357591 3.203584 44 1 0 -2.668035 4.520427 -1.120077 45 1 0 5.101831 -0.905823 2.294930 46 1 0 3.106841 -0.138700 -1.433658 47 1 0 7.236266 -0.206934 1.309260 48 1 0 5.262437 0.563428 -2.439308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081763 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334424 8.720327 3.128544 4.804540 7 N 5.937189 4.752367 6.550036 2.773705 1.351343 8 N 7.162651 4.994532 6.399295 4.786185 2.189932 9 N 9.353060 12.853056 15.797774 9.552658 11.083554 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978304 4.400787 5.655308 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965112 3.836207 6.109230 4.205343 1.342262 22 C 1.712383 6.008096 10.152977 5.143079 5.873797 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637320 11.138141 5.197245 6.608152 25 C 7.079315 5.390449 6.623937 4.017910 2.090042 26 C 4.703976 8.722162 12.439993 6.560451 7.724633 27 C 4.975927 8.071062 11.084327 4.923598 6.700768 28 C 6.078851 9.998657 13.545580 7.484097 8.744332 29 C 6.293704 9.434052 12.306361 6.093272 7.850815 30 C 6.767360 10.324085 13.490235 7.287881 8.805465 31 C 8.192129 11.714631 14.750395 8.513101 10.042335 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595742 2.072995 34 H 3.419290 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949541 6.938150 2.533827 5.195793 36 H 4.783438 3.898557 5.446902 3.106343 5.176051 37 H 3.817937 4.593896 7.066405 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872046 3.465960 6.136058 4.881241 2.131899 43 H 2.446990 6.818261 11.112132 6.188154 6.699276 44 H 8.012782 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691430 12.674399 7.053092 7.960794 46 H 4.906617 7.457489 10.165173 4.003572 6.059370 47 H 6.777928 10.852826 14.536722 8.520229 9.643236 48 H 7.117244 9.915348 12.429109 6.252246 8.165054 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687239 12.670895 0.000000 10 C 3.232173 2.974924 4.500668 10.387172 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431973 1.547241 13 C 4.673631 3.425575 4.414787 11.831379 1.535104 14 C 3.026743 5.382884 7.028793 10.102132 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930307 2.577881 17 C 5.502529 3.707319 4.733082 12.227383 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853701 5.239609 5.250770 14.227877 3.868017 20 C 6.837829 4.736625 5.279762 13.581417 3.844575 21 C 6.050865 2.198907 1.324127 12.266734 3.605852 22 C 2.315013 6.473065 7.942380 7.775022 4.817370 23 C 7.398136 5.389907 5.500538 14.501211 4.333159 24 C 2.454108 6.699947 8.594401 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718769 4.127126 26 C 3.744474 7.867216 9.648184 4.833093 6.837158 27 C 2.830261 6.520034 8.595253 4.834193 5.618925 28 C 4.879041 8.727441 10.574312 3.510996 7.937357 29 C 4.215601 7.530089 9.619233 3.511841 6.911026 30 C 5.072752 8.581210 10.565709 2.592061 7.974753 31 C 6.467488 9.713005 11.701950 1.163303 9.292481 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959004 2.733402 4.160835 9.456410 2.160460 34 H 4.064225 3.303346 3.920077 11.116373 2.194224 35 H 2.798590 5.290657 7.175678 9.320284 2.832340 36 H 4.064584 5.509797 6.985934 11.067863 2.767950 37 H 3.259605 6.386872 7.987787 10.143519 3.502252 38 H 3.787307 1.919167 4.053385 9.723029 1.934201 39 H 5.276738 3.551237 4.963416 11.527751 2.709451 40 H 7.584708 6.076563 5.807844 15.066014 4.730801 41 H 7.580109 5.311261 5.864850 13.992363 4.714054 42 H 6.404370 3.228132 2.152663 12.874618 4.015817 43 H 3.358992 7.333575 8.684878 7.746747 5.836995 44 H 7.093868 2.103204 2.150176 11.876361 4.960919 45 H 4.108618 8.268858 9.891072 5.633875 7.126028 46 H 2.449195 5.792182 7.950416 5.653489 4.842534 47 H 5.845616 9.669625 11.438296 3.493412 8.914262 48 H 4.844463 7.677838 9.828086 3.495099 7.240505 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451842 5.913232 4.280112 2.220857 19 C 4.439256 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941633 5.573362 7.050613 5.333496 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703773 8.343262 6.612485 4.731476 27 C 5.222219 5.834064 7.068993 5.375100 4.122396 28 C 7.364122 7.833518 9.448037 7.687370 5.979006 29 C 6.584770 7.100661 8.339049 6.647889 5.508026 30 C 7.546806 8.012320 9.451810 7.707999 6.309100 31 C 8.921244 9.334591 10.751232 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359826 6.873510 8.608867 6.922722 4.862773 46 H 4.569121 5.243248 6.226860 4.610526 3.714437 47 H 8.303689 8.731662 10.430335 8.664104 6.875784 48 H 7.047566 7.537484 8.590395 6.974390 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823138 4.539402 4.998122 22 C 6.662064 7.301168 1.373723 8.014509 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806376 1.470258 9.272541 9.174833 25 C 4.909013 4.344960 7.247169 5.582475 5.079245 26 C 9.131675 9.162795 2.511226 10.497565 10.528367 27 C 8.125582 7.591359 2.482171 9.426577 8.962054 28 C 10.328410 10.158290 3.780536 11.686691 11.536699 29 C 9.446780 8.760190 3.762194 10.730762 10.120537 30 C 10.475698 9.983815 4.273635 11.798670 11.357601 31 C 11.821387 11.201803 5.702373 13.129903 12.565844 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749542 34 H 2.893114 4.123379 4.791471 4.169901 5.118118 35 H 4.555167 3.846197 4.095797 5.573915 4.995641 36 H 3.354999 3.006758 5.346973 4.136715 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709087 4.802748 7.097819 4.399690 5.370539 43 H 7.580683 8.340835 2.220200 8.922207 9.592992 44 H 5.795696 4.895661 7.950367 6.365757 5.536674 45 H 9.252849 9.552683 2.745431 10.621691 10.892857 46 H 7.366177 6.634785 2.669534 8.621638 7.993183 47 H 11.257986 11.186918 4.656070 12.625303 12.564312 48 H 9.788224 8.844367 4.629661 11.017205 10.171124 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076292 8.854080 0.000000 24 C 7.812903 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632907 7.936444 0.000000 26 C 8.854120 3.027681 11.109456 1.403571 9.051347 27 C 7.977919 3.776791 9.771473 1.403093 7.746590 28 C 9.890372 4.411200 12.214856 2.425722 9.873873 29 C 9.111323 4.959019 11.006281 2.426447 8.688026 30 C 10.011954 5.219548 12.173843 2.803580 9.712901 31 C 11.236825 6.624658 13.444649 4.232337 10.787669 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826413 6.132547 4.651837 3.870960 34 H 2.647395 4.612493 5.109530 6.054389 4.137541 35 H 6.407854 4.868182 5.731301 4.899209 6.525042 36 H 6.153341 5.780613 4.319321 6.397740 6.581119 37 H 7.009287 4.632294 5.934586 5.357812 7.592442 38 H 3.677857 5.671851 5.127316 5.626450 3.140401 39 H 4.690076 7.285652 3.373301 7.430874 4.281886 40 H 5.052407 8.513982 2.162603 9.986605 6.332229 41 H 5.781124 9.439606 2.145292 9.847985 5.544022 42 H 1.081150 6.945817 5.172675 8.202891 3.150063 43 H 7.615148 1.080629 9.825362 2.948839 8.472394 44 H 3.136140 8.483320 6.223775 8.498373 1.081456 45 H 9.005938 2.731112 11.351985 2.165336 9.430415 46 H 7.377185 4.041458 8.868300 2.147004 7.039534 47 H 10.741274 5.070965 13.204116 3.408790 10.785259 48 H 9.438717 5.900826 11.160656 3.409767 8.789043 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141687 8.077183 7.520988 8.393963 33 H 5.726901 4.968783 6.830283 6.206204 7.042094 34 H 7.077994 6.518607 8.298423 7.825375 8.634198 35 H 6.239158 4.685540 7.179510 5.872963 7.027565 36 H 7.693925 6.363904 8.753239 7.604927 8.719587 37 H 6.520979 5.546241 7.618169 6.798596 7.744313 38 H 6.947236 5.287114 7.803136 6.362839 7.553249 39 H 8.816959 7.036622 9.704624 8.113035 9.396322 40 H 11.152712 10.249108 12.390743 11.580720 12.592616 41 H 11.227071 9.504571 12.162628 10.585352 11.875642 42 H 9.175474 8.528840 10.292015 9.718083 10.544339 43 H 2.920388 4.323117 4.256625 5.323690 5.300931 44 H 9.611903 8.158365 10.322172 8.977891 10.035294 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359724 3.254421 0.000000 34 H 9.995491 2.607709 1.779207 0.000000 35 H 8.269371 3.059453 4.260704 4.746758 0.000000 36 H 9.998981 2.497796 4.715414 4.528804 1.776171 37 H 9.053534 2.474964 4.853548 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460426 3.488484 39 H 10.545589 4.314896 4.529922 4.582021 3.542638 40 H 13.950590 4.493969 6.149611 4.651046 6.443968 41 H 13.021039 5.801972 6.602777 6.117936 5.556876 42 H 11.815335 4.914417 3.582833 2.547754 6.843738 43 H 6.635427 5.144818 4.667958 5.394805 5.924298 44 H 11.012746 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841915 5.913974 7.086179 6.709237 46 H 4.597525 5.574531 4.499326 6.023917 3.819634 47 H 2.675550 8.954860 7.709759 9.131223 8.201751 48 H 2.676028 8.049924 6.707780 8.356759 6.084888 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416179 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772615 2.499322 4.300204 42 H 6.420315 7.186801 4.508976 5.358829 4.694181 43 H 6.815409 5.592007 6.667455 8.346793 9.353486 44 H 7.264907 8.338174 3.664635 4.667074 7.150658 45 H 8.008661 6.741338 7.464005 9.318903 11.187809 46 H 5.527947 4.924926 4.392462 6.023764 9.496650 47 H 9.741291 8.536242 8.827628 10.760006 13.291287 48 H 7.847334 7.205655 6.459312 8.091256 11.925086 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812578 4.167134 9.292792 0.000000 45 H 11.663408 9.204526 2.256690 10.073594 0.000000 46 H 8.488643 7.991828 4.794803 7.426641 4.297770 47 H 13.212223 11.095326 4.704870 11.240320 2.452713 48 H 10.531470 10.134483 6.345762 8.960503 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796565341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2533 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 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 0.000000598 -0.000003069 -0.000002149 2 9 0.000000421 -0.000002211 -0.000000433 3 9 -0.000000268 0.000001480 0.000000260 4 8 -0.000000287 0.000001469 0.000000614 5 7 -0.000000002 -0.000000901 0.000003090 6 7 0.000000063 -0.000000243 -0.000001474 7 7 -0.000000150 0.000000366 0.000003708 8 7 0.000000024 -0.000001031 0.000005435 9 7 -0.000000398 0.000002211 -0.000000566 10 6 -0.000000039 0.000000065 0.000000208 11 6 0.000000081 -0.000000330 -0.000001579 12 6 0.000000202 -0.000001288 0.000001378 13 6 -0.000000098 0.000000456 0.000000165 14 6 -0.000000113 0.000001065 -0.000002739 15 6 0.000000227 -0.000001091 -0.000001604 16 6 0.000000094 -0.000000680 -0.000000238 17 6 -0.000000316 0.000001979 0.000000613 18 6 0.000000215 -0.000001221 -0.000001621 19 6 0.000000102 -0.000000391 -0.000000090 20 6 -0.000000437 0.000002355 0.000000562 21 6 0.000000262 -0.000001791 0.000003938 22 6 0.000000538 -0.000002812 -0.000001922 23 6 -0.000000222 0.000001149 0.000000245 24 6 0.000000150 -0.000000497 -0.000001416 25 6 -0.000000143 0.000000350 0.000005086 26 6 0.000000323 -0.000001388 -0.000001653 27 6 -0.000000173 0.000001109 -0.000000953 28 6 0.000000169 -0.000000689 -0.000001470 29 6 -0.000000285 0.000001811 -0.000000702 30 6 -0.000000165 0.000000909 -0.000000959 31 6 -0.000000244 0.000001636 -0.000000761 32 1 0.000000286 -0.000001295 -0.000001978 33 1 0.000000208 -0.000001429 0.000001410 34 1 0.000000413 -0.000002391 0.000000968 35 1 -0.000000300 0.000001996 -0.000002382 36 1 -0.000000201 0.000001547 -0.000002725 37 1 -0.000000026 0.000000687 -0.000003974 38 1 -0.000000299 0.000001530 0.000001801 39 1 -0.000000541 0.000002901 0.000000780 40 1 0.000000237 -0.000001325 -0.000000389 41 1 -0.000000652 0.000003552 0.000000824 42 1 0.000000438 -0.000002853 0.000003557 43 1 0.000000723 -0.000003762 -0.000002162 44 1 -0.000000368 0.000001248 0.000006052 45 1 0.000000509 -0.000002634 -0.000002051 46 1 -0.000000306 0.000001784 -0.000000708 47 1 0.000000281 -0.000001387 -0.000001674 48 1 -0.000000531 0.000003054 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000022 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= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.08891590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92545 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00001 -0.00001 3.13488 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98308 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00001 0.00001 2.12441 D14 -2.07224 0.00000 0.00000 0.00001 0.00001 -2.07224 D15 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D16 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11940 D22 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 0.00000 0.00000 1.24954 D32 -2.98549 0.00000 0.00000 0.00000 0.00000 -2.98549 D33 -2.99048 0.00000 0.00000 0.00000 0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 0.00000 0.00000 -0.82067 D35 1.22749 0.00000 0.00000 0.00000 0.00000 1.22749 D36 1.17589 0.00000 0.00000 0.00000 0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 0.00000 0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 0.00000 0.00000 -0.88932 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 0.00000 0.00000 0.00000 0.00000 1.12735 D55 -0.97559 0.00000 0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 -0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93368 0.00000 0.00000 0.00002 0.00002 1.93370 D64 -1.23942 0.00000 0.00000 0.00002 0.00002 -1.23941 D65 -2.16756 0.00000 0.00000 0.00002 0.00002 -2.16754 D66 0.94252 0.00000 0.00000 0.00002 0.00002 0.94254 D67 -0.10430 0.00000 0.00000 0.00002 0.00002 -0.10428 D68 3.00578 0.00000 0.00000 0.00002 0.00002 3.00580 D69 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13771 0.00000 0.00000 0.00001 0.00001 -3.13770 D87 3.13963 -0.00000 0.00000 -0.00001 -0.00001 3.13963 D88 0.00096 -0.00000 0.00000 0.00001 0.00001 0.00096 D89 -3.06629 0.00000 0.00000 0.00009 0.00009 -3.06621 D90 0.07585 0.00000 0.00000 0.00009 0.00009 0.07593 D91 0.07833 0.00000 0.00000 0.00009 0.00009 0.07843 D92 -3.06271 0.00000 0.00000 0.00009 0.00009 -3.06262 D93 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 0.00000 0.00001 0.00001 -3.13770 D102 0.00961 0.00000 0.00000 0.00001 0.00001 0.00962 D103 0.00334 -0.00000 0.00000 0.00001 0.00001 0.00335 D104 -3.13253 0.00000 0.00000 0.00001 0.00001 -3.13252 D105 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00001 -0.00001 3.13420 D112 -0.00466 -0.00000 0.00000 -0.00001 -0.00001 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.438837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716899 2.570081 2 9 0 -3.569140 -1.124026 1.740385 3 9 0 -7.011482 -1.113602 -1.428623 4 8 0 -0.871651 0.275415 -1.264331 5 7 0 -2.122051 2.042589 0.714901 6 7 0 1.547882 -1.021105 0.236557 7 7 0 -1.813687 2.737672 -0.402194 8 7 0 -3.474213 3.765194 0.724562 9 7 0 8.648113 0.957653 -1.666359 10 6 0 -1.559275 -0.214797 -0.140724 11 6 0 -0.888228 -1.566567 0.262687 12 6 0 -1.431718 0.804095 1.016663 13 6 0 -3.037259 -0.461106 -0.474547 14 6 0 -0.806531 -2.523781 -0.929601 15 6 0 0.476511 -1.386727 0.873055 16 6 0 -3.968857 -0.899531 0.467982 17 6 0 -3.518358 -0.256820 -1.770155 18 6 0 2.650203 -0.972075 1.061021 19 6 0 -5.304778 -1.125900 0.179670 20 6 0 -4.850684 -0.470475 -2.111007 21 6 0 -3.113201 2.666965 1.370221 22 6 0 2.403007 -1.318256 2.367226 23 6 0 -5.723128 -0.901918 -1.123811 24 6 0 3.945433 -0.566072 0.496045 25 6 0 -2.654836 3.758615 -0.352651 26 6 0 5.122853 -0.581300 1.259892 27 6 0 4.015289 -0.150056 -0.842133 28 6 0 6.332351 -0.190492 0.709793 29 6 0 5.219900 0.242483 -1.403854 30 6 0 6.388315 0.225297 -0.629175 31 6 0 7.633860 0.628873 -1.201096 32 1 0 -1.530546 -2.010856 1.029106 33 1 0 -0.372745 1.027410 1.169488 34 1 0 -1.852039 0.410590 1.942014 35 1 0 -0.151255 -2.114490 -1.699826 36 1 0 -1.797571 -2.688166 -1.360232 37 1 0 -0.407143 -3.489012 -0.607495 38 1 0 -1.065079 1.231384 -1.326247 39 1 0 -2.813446 0.072236 -2.525214 40 1 0 -5.990431 -1.464552 0.947140 41 1 0 -5.210744 -0.308500 -3.120707 42 1 0 -3.527618 2.296609 2.297573 43 1 0 3.086169 -1.357604 3.203587 44 1 0 -2.668008 4.520408 -1.120145 45 1 0 5.101862 -0.906028 2.294872 46 1 0 3.106797 -0.138508 -1.433593 47 1 0 7.236291 -0.207101 1.309213 48 1 0 5.262387 0.563652 -2.439235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615410 4.273546 6.297133 0.000000 5 N 5.081785 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334417 8.720326 3.128540 4.804523 7 N 5.937212 4.752365 6.550033 2.773702 1.351343 8 N 7.162672 4.994535 6.399306 4.786186 2.189932 9 N 9.353058 12.853037 15.797770 9.552643 11.083497 10 C 3.864953 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678142 2.968164 6.386764 2.407511 1.449651 13 C 5.019030 2.372400 4.138896 2.419934 2.919055 14 C 3.914313 4.089028 6.382715 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024677 4.305548 16 C 5.230221 1.352472 3.591727 3.738193 3.482489 17 C 6.260110 3.616423 3.612843 2.746668 3.662303 18 C 2.538211 6.258183 9.978302 4.400790 5.655299 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405041 4.111290 2.355485 4.135930 4.663335 21 C 5.965133 3.836211 6.109240 4.205344 1.342262 22 C 1.712383 6.008094 10.152977 5.143089 5.873806 23 C 7.497424 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637310 11.138138 5.197242 6.608129 25 C 7.079338 5.390449 6.623940 4.017909 2.090042 26 C 4.703975 8.722165 12.439998 6.560468 7.724664 27 C 4.975926 8.071034 11.084316 4.923562 6.700671 28 C 6.078850 9.998656 13.545584 7.484108 8.744346 29 C 6.293702 9.434024 12.306351 6.093237 7.850716 30 C 6.767359 10.324069 13.490231 7.287870 8.805420 31 C 8.192127 11.714614 14.750391 8.513087 10.042283 32 H 2.768075 2.334148 6.073397 3.304698 4.108408 33 H 3.279270 3.895067 7.443584 2.595742 2.072996 34 H 3.419307 2.311739 6.348559 3.355605 2.059645 35 H 4.382074 4.949546 6.938158 2.533825 5.195791 36 H 4.783431 3.898566 5.446907 3.106338 5.176052 37 H 3.817921 4.593900 7.066408 3.849429 5.940391 38 H 5.212343 4.606790 6.392898 0.977305 2.437525 39 H 6.470062 4.494158 4.498025 2.324150 3.854694 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360622 5.195206 2.598845 4.755504 5.457063 42 H 5.872065 3.465967 6.136073 4.881244 2.131899 43 H 2.446992 6.818259 11.112131 6.188164 6.699285 44 H 8.012805 6.391737 7.120603 4.611687 3.131302 45 H 4.435236 8.691447 12.674407 7.053126 7.960877 46 H 4.906615 7.457447 10.165156 4.003502 6.059213 47 H 6.777927 10.852834 14.536730 8.520250 9.643281 48 H 7.117242 9.915309 12.429094 6.252192 8.164910 6 7 8 9 10 6 N 0.000000 7 N 5.082967 0.000000 8 N 6.954728 2.254490 0.000000 9 N 7.612480 10.687181 12.670816 0.000000 10 C 3.232166 2.974922 4.500670 10.387154 0.000000 11 C 2.496566 4.452528 5.943763 10.051602 1.562155 12 C 3.580214 2.428534 3.609047 10.431931 1.547241 13 C 4.673627 3.425572 4.414793 11.831366 1.535104 14 C 3.026750 5.382880 7.028796 10.102152 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522929 4.316388 4.697889 12.930293 2.577881 17 C 5.502527 3.707317 4.733091 12.227376 2.548493 18 C 1.377410 5.985778 7.750058 6.865667 4.442676 19 C 6.853697 5.239606 5.250778 14.227866 3.868017 20 C 6.837828 4.736623 5.279774 13.581413 3.844575 21 C 6.050847 2.198907 1.324127 12.266665 3.605855 22 C 2.315013 6.473078 7.942387 7.775019 4.817376 23 C 7.398134 5.389905 5.500548 14.501204 4.333159 24 C 2.454108 6.699927 8.594372 5.395639 5.552538 25 C 6.391849 1.323749 1.353444 11.718698 4.127126 26 C 3.744471 7.867254 9.648219 4.833092 6.837169 27 C 2.830265 6.519930 8.595136 4.834193 5.618890 28 C 4.879039 8.727462 10.574326 3.510996 7.937363 29 C 4.215604 7.529982 9.619108 3.511841 6.910992 30 C 5.072752 8.581165 10.565649 2.592061 7.974739 31 C 6.467489 9.712952 11.701879 1.163303 9.292465 32 H 3.329333 4.967625 6.101912 10.939958 2.143632 33 H 2.958983 2.733404 4.160833 9.456361 2.160460 34 H 4.064210 3.303346 3.920077 11.116332 2.194224 35 H 2.798595 5.290652 7.175680 9.320304 2.832340 36 H 4.064588 5.509792 6.985939 11.067882 2.767949 37 H 3.259617 6.386869 7.987790 10.143553 3.502252 38 H 3.787298 1.919164 4.053386 9.722999 1.934201 39 H 5.276737 3.551236 4.963425 11.527746 2.709451 40 H 7.584704 6.076560 5.807851 15.066003 4.730802 41 H 7.580109 5.311259 5.864862 13.992362 4.714054 42 H 6.404351 3.228132 2.152663 12.874548 4.015822 43 H 3.358992 7.333589 8.684885 7.746742 5.837000 44 H 7.093852 2.103204 2.150176 11.876286 4.960919 45 H 4.108610 8.268950 9.891170 5.633876 7.126056 46 H 2.449203 5.792008 7.950234 5.653489 4.842474 47 H 5.845613 9.669679 11.438349 3.493412 8.914278 48 H 4.844468 7.677677 9.827903 3.495098 7.240457 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531171 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819913 4.490294 17 C 3.572878 3.639500 1.397064 3.633131 4.921608 18 C 3.675766 4.451834 5.913230 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839295 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909167 2.534299 3.632322 6.128111 5.437428 22 C 3.914456 4.586229 6.197328 4.756415 2.438979 23 C 5.073499 5.090021 2.798169 5.180838 6.531313 24 C 4.941633 5.573343 7.050607 5.333503 3.584554 25 C 5.644210 3.478539 4.238768 6.574009 6.146725 26 C 6.172379 6.703796 8.343270 6.612466 4.731474 27 C 5.222223 5.833988 7.068968 5.375143 4.122399 28 C 7.364119 7.833527 9.448042 7.687359 5.979004 29 C 6.584774 7.100586 8.339024 6.647931 5.508028 30 C 7.546806 8.012285 9.451800 7.708015 6.309100 31 C 8.921245 9.334552 10.751220 9.014052 7.719610 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129723 35 H 2.166750 4.187724 3.544574 1.090940 2.746533 36 H 2.172270 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734852 3.784896 3.750724 39 H 3.763579 3.871651 2.130677 3.648697 4.949810 40 H 5.148918 5.092490 3.427728 5.613996 6.467835 41 H 5.631539 5.712858 3.427753 5.394952 7.032609 42 H 5.102084 2.874217 3.940824 6.407427 5.623990 43 H 4.948575 5.465060 7.199219 5.796233 3.498934 44 H 6.490847 4.461541 5.036727 7.288484 6.982484 45 H 6.359816 6.873572 8.608887 6.922676 4.862767 46 H 4.569129 5.243126 6.226818 4.610603 3.714441 47 H 8.303684 8.731694 10.430348 8.664079 6.875781 48 H 7.047573 7.537380 8.590359 6.974454 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824829 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777046 4.309830 6.823125 4.539410 4.998132 22 C 6.662064 7.301172 1.373723 8.014508 8.566757 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921362 7.806374 1.470258 9.272535 9.174832 25 C 4.909014 4.344964 7.247161 5.582477 5.079249 26 C 9.131680 9.162805 2.511225 10.497569 10.528375 27 C 8.125559 7.591341 2.482171 9.426558 8.962041 28 C 10.328412 10.158297 3.780535 11.686693 11.536705 29 C 9.446757 8.760172 3.762194 10.730744 10.120525 30 C 10.475687 9.983809 4.273634 11.798661 11.357598 31 C 11.821374 11.201797 5.702372 13.129894 12.565840 32 H 2.737748 3.855372 4.307986 3.968566 4.822489 33 H 4.139714 4.492842 3.626006 5.471877 5.749543 34 H 2.893113 4.123379 4.791461 4.169900 5.118118 35 H 4.555173 3.846201 4.095798 5.573922 4.995646 36 H 3.355006 3.006757 5.346974 4.136723 3.847508 37 H 4.532976 4.634490 4.297241 5.494611 5.578276 38 H 4.023926 2.903512 4.935342 5.079333 4.224095 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084147 42 H 3.709098 4.802759 7.097804 4.399702 5.370553 43 H 7.580683 8.340839 2.220199 8.922206 9.592994 44 H 5.795696 4.895663 7.950360 6.365757 5.536677 45 H 9.252865 9.552701 2.745429 10.621703 10.892871 46 H 7.366140 6.634753 2.669535 8.621609 7.993159 47 H 11.257996 11.186932 4.656070 12.625310 12.564324 48 H 9.788191 8.844339 4.629661 11.017179 10.171104 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 5.076302 8.854080 0.000000 24 C 7.812876 2.538933 9.809067 0.000000 25 C 2.090476 7.665123 5.632910 7.936420 0.000000 26 C 8.854150 3.027681 11.109462 1.403571 9.051387 27 C 7.977812 3.776788 9.771459 1.403093 7.746475 28 C 9.890383 4.411200 12.214860 2.425721 9.873893 29 C 9.111211 4.959016 11.006268 2.426446 8.687904 30 C 10.011900 5.219546 12.173838 2.803579 9.712846 31 C 11.236762 6.624655 13.444643 4.232337 10.787605 32 H 4.950067 4.212255 4.841750 5.688401 6.038218 33 H 3.199771 3.826423 6.132547 4.651814 3.870960 34 H 2.647396 4.612497 5.109530 6.054369 4.137541 35 H 6.407856 4.868177 5.731308 4.899215 6.525041 36 H 6.153347 5.780610 4.319326 6.397745 6.581118 37 H 7.009291 4.632287 5.934588 5.357826 7.592441 38 H 3.677858 5.671862 5.127317 5.626440 3.140400 39 H 4.690084 7.285658 3.373301 7.430874 4.281890 40 H 5.052414 8.513979 2.162603 9.986599 6.332230 41 H 5.781135 9.439609 2.145292 9.847986 5.544026 42 H 1.081150 6.945819 5.172689 8.202862 3.150063 43 H 7.615154 1.080629 9.825362 2.948838 8.472406 44 H 3.136140 8.483333 6.223776 8.498350 1.081456 45 H 9.006026 2.731114 11.351996 2.165335 9.430516 46 H 7.377020 4.041454 8.868277 2.147004 7.039348 47 H 10.741320 5.070965 13.204125 3.408789 10.785318 48 H 9.438557 5.900822 11.160635 3.409767 8.788859 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141694 8.077180 7.520994 8.393965 33 H 5.726929 4.968690 6.830294 6.206115 7.042053 34 H 7.078012 6.518538 8.298428 7.825306 8.634165 35 H 6.239136 4.685588 7.179498 5.873008 7.027580 36 H 7.693907 6.363943 8.753229 7.604966 8.719602 37 H 6.520949 5.546313 7.618153 6.798665 7.744341 38 H 6.947261 5.287048 7.803151 6.362775 7.553225 39 H 8.816971 7.036604 9.704633 8.113018 9.396318 40 H 11.152714 10.249090 12.390744 11.580702 12.592606 41 H 11.227079 9.504562 12.162636 10.585343 11.875641 42 H 9.175499 8.528738 10.292021 9.717976 10.544284 43 H 2.920390 4.323111 4.256625 5.323683 5.300926 44 H 9.611947 8.158246 10.322195 8.977762 10.035239 45 H 1.084930 3.404840 2.130393 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359678 3.254423 0.000000 34 H 9.995453 2.607711 1.779207 0.000000 35 H 8.269389 3.059453 4.260699 4.746756 0.000000 36 H 9.998998 2.497797 4.715413 4.528806 1.776171 37 H 9.053566 2.474963 4.853546 4.877972 1.774253 38 H 8.720678 4.034411 2.598004 3.460425 3.488482 39 H 10.545584 4.314892 4.529923 4.582021 3.542639 40 H 13.950580 4.493967 6.149611 4.651045 6.443976 41 H 13.021038 5.801967 6.602778 6.117936 5.556881 42 H 11.815271 4.914423 3.582830 2.547755 6.843743 43 H 6.635421 5.144819 4.667969 5.394810 5.924293 44 H 11.012679 6.969254 4.765678 5.189724 7.119827 45 H 4.581346 6.841903 5.914050 7.086235 6.709190 46 H 4.597525 5.574543 4.499178 6.023810 3.819723 47 H 2.675549 8.954855 7.709796 9.131250 8.201725 48 H 2.676028 8.049934 6.707657 8.356665 6.084957 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163701 4.706424 2.416181 0.000000 40 H 4.939765 6.139091 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772617 2.499322 4.300204 42 H 6.420326 7.186807 4.508977 5.358839 4.694194 43 H 6.815406 5.592001 6.667467 8.346799 9.353484 44 H 7.264905 8.338172 3.664633 4.667076 7.150658 45 H 8.008619 6.741266 7.464060 9.318923 11.187819 46 H 5.528016 4.925046 4.392343 6.023730 9.496623 47 H 9.741267 8.536204 8.827663 10.760021 13.291292 48 H 7.847393 7.205757 6.459213 8.091227 11.925061 41 42 43 44 45 41 H 0.000000 42 H 6.243178 0.000000 43 H 10.485041 7.610276 0.000000 44 H 5.812582 4.167134 9.292805 0.000000 45 H 11.663420 9.204608 2.256701 10.073700 0.000000 46 H 8.488624 7.991674 4.794795 7.426447 4.297770 47 H 13.212235 11.095366 4.704872 11.240385 2.452715 48 H 10.531455 10.134332 6.345754 8.960306 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739702 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802796012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2139 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000596 -0.000003070 -0.000002028 2 9 0.000000372 -0.000002203 -0.000000545 3 9 -0.000000274 0.000001477 0.000000245 4 8 -0.000000195 0.000001414 0.000000617 5 7 0.000000235 -0.000001022 0.000002868 6 7 0.000000051 -0.000000227 -0.000001403 7 7 -0.000000248 0.000000478 0.000003964 8 7 -0.000000049 -0.000000892 0.000005213 9 7 -0.000000343 0.000002218 -0.000000587 10 6 -0.000000055 0.000000162 0.000000161 11 6 0.000000128 -0.000000400 -0.000001581 12 6 0.000000164 -0.000001290 0.000001387 13 6 -0.000000083 0.000000432 0.000000257 14 6 -0.000000118 0.000001062 -0.000002752 15 6 0.000000244 -0.000001041 -0.000001734 16 6 0.000000197 -0.000000697 -0.000000049 17 6 -0.000000409 0.000001989 0.000000482 18 6 0.000000359 -0.000001265 -0.000001603 19 6 0.000000062 -0.000000408 -0.000000100 20 6 -0.000000390 0.000002372 0.000000548 21 6 0.000000282 -0.000001765 0.000003924 22 6 0.000000494 -0.000002739 -0.000002044 23 6 -0.000000229 0.000001149 0.000000217 24 6 0.000000078 -0.000000508 -0.000001382 25 6 -0.000000154 0.000000309 0.000005161 26 6 0.000000228 -0.000001378 -0.000001667 27 6 -0.000000169 0.000001079 -0.000000900 28 6 0.000000150 -0.000000692 -0.000001393 29 6 -0.000000341 0.000001781 -0.000000738 30 6 -0.000000117 0.000000916 -0.000000994 31 6 -0.000000286 0.000001627 -0.000000756 32 1 0.000000260 -0.000001288 -0.000001972 33 1 0.000000237 -0.000001464 0.000001413 34 1 0.000000404 -0.000002390 0.000000994 35 1 -0.000000291 0.000001998 -0.000002395 36 1 -0.000000203 0.000001546 -0.000002718 37 1 -0.000000025 0.000000688 -0.000003977 38 1 -0.000000371 0.000001494 0.000001808 39 1 -0.000000533 0.000002925 0.000000788 40 1 0.000000244 -0.000001336 -0.000000366 41 1 -0.000000650 0.000003551 0.000000851 42 1 0.000000401 -0.000002884 0.000003654 43 1 0.000000708 -0.000003761 -0.000002179 44 1 -0.000000374 0.000001233 0.000006096 45 1 0.000000530 -0.000002595 -0.000002064 46 1 -0.000000288 0.000001759 -0.000000714 47 1 0.000000295 -0.000001370 -0.000001664 48 1 -0.000000522 0.000003027 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 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 0.000000171 RMS 0.000000039 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= 1.41D-11 DEPred=-1.44D-11 R=-9.80D-01 Trust test=-9.80D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.88296064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36465 0.63535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92545 0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 0.00000 -0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 -0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 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0.00000 2.11042 A73 2.07346 -0.00000 -0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 0.00000 -0.00000 0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 0.00000 2.09087 A79 2.09984 0.00000 -0.00000 0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A81 2.09170 -0.00000 -0.00000 0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 0.00000 0.00000 -0.00407 D4 3.13488 0.00000 0.00001 0.00000 0.00001 3.13489 D5 -2.80169 0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.336311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716894 2.570075 2 9 0 -3.569141 -1.124041 1.740377 3 9 0 -7.011479 -1.113599 -1.428635 4 8 0 -0.871651 0.275431 -1.264324 5 7 0 -2.122059 2.042587 0.714921 6 7 0 1.547884 -1.021103 0.236552 7 7 0 -1.813695 2.737680 -0.402167 8 7 0 -3.474230 3.765184 0.724591 9 7 0 8.648124 0.957620 -1.666370 10 6 0 -1.559276 -0.214791 -0.140722 11 6 0 -0.888226 -1.566563 0.262679 12 6 0 -1.431723 0.804091 1.016673 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806526 -2.523768 -0.929616 15 6 0 0.476513 -1.386723 0.873048 16 6 0 -3.968857 -0.899536 0.467975 17 6 0 -3.518356 -0.256806 -1.770155 18 6 0 2.650204 -0.972071 1.061018 19 6 0 -5.304777 -1.125906 0.179660 20 6 0 -4.850682 -0.470461 -2.111011 21 6 0 -3.113214 2.666951 1.370243 22 6 0 2.403005 -1.318250 2.367222 23 6 0 -5.723126 -0.901914 -1.123820 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654848 3.758619 -0.352618 26 6 0 5.122844 -0.581234 1.259910 27 6 0 4.015306 -0.150127 -0.842158 28 6 0 6.332343 -0.190435 0.709808 29 6 0 5.219918 0.242403 -1.403881 30 6 0 6.388322 0.225281 -0.629182 31 6 0 7.633869 0.628847 -1.201105 32 1 0 -1.530543 -2.010859 1.029095 33 1 0 -0.372750 1.027408 1.169501 34 1 0 -1.852043 0.410578 1.942021 35 1 0 -0.151252 -2.114470 -1.699838 36 1 0 -1.797566 -2.688153 -1.360248 37 1 0 -0.407136 -3.489000 -0.607517 38 1 0 -1.065083 1.231400 -1.326234 39 1 0 -2.813445 0.072259 -2.525211 40 1 0 -5.990430 -1.464566 0.947127 41 1 0 -5.210741 -0.308479 -3.120710 42 1 0 -3.527632 2.296586 2.297590 43 1 0 3.086167 -1.357603 3.203584 44 1 0 -2.668022 4.520419 -1.120106 45 1 0 5.101841 -0.905900 2.294909 46 1 0 3.106823 -0.138628 -1.433633 47 1 0 7.236273 -0.206993 1.309245 48 1 0 5.262417 0.563516 -2.439278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804530 7 N 5.937201 4.752365 6.550035 2.773704 1.351343 8 N 7.162661 4.994532 6.399300 4.786186 2.189932 9 N 9.353059 12.853046 15.797773 9.552651 11.083525 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840940 12 C 3.678131 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382714 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836208 6.109235 4.205344 1.342262 22 C 1.712383 6.008093 10.152976 5.143085 5.873800 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637314 11.138140 5.197244 6.608139 25 C 7.079326 5.390448 6.623938 4.017910 2.090042 26 C 4.703976 8.722160 12.439995 6.560457 7.724639 27 C 4.975927 8.071049 11.084323 4.923584 6.700726 28 C 6.078851 9.998654 13.545581 7.484101 8.744331 29 C 6.293703 9.434039 12.306358 6.093258 7.850771 30 C 6.767360 10.324076 13.490234 7.287876 8.805441 31 C 8.192128 11.714622 14.750394 8.513095 10.042307 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279258 3.895067 7.443584 2.595742 2.072996 34 H 3.419297 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949545 6.938156 2.533826 5.195792 36 H 4.783434 3.898564 5.446906 3.106340 5.176052 37 H 3.817929 4.593899 7.066407 3.849430 5.940391 38 H 5.212336 4.606790 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937723 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872054 3.465962 6.136065 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188160 6.699279 44 H 8.012794 6.391737 7.120602 4.611688 3.131302 45 H 4.435237 8.691434 12.674401 7.053105 7.960821 46 H 4.906616 7.457471 10.165168 4.003545 6.059306 47 H 6.777928 10.852826 14.536725 8.520236 9.643246 48 H 7.117243 9.915331 12.429105 6.252224 8.164993 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954736 2.254490 0.000000 9 N 7.612480 10.687210 12.670855 0.000000 10 C 3.232169 2.974923 4.500669 10.387163 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580221 2.428534 3.609047 10.431950 1.547241 13 C 4.673629 3.425573 4.414789 11.831373 1.535104 14 C 3.026747 5.382883 7.028795 10.102142 2.553499 15 C 1.298708 4.886914 6.494040 8.872418 2.558436 16 C 5.522931 4.316389 4.697885 12.930300 2.577881 17 C 5.502528 3.707319 4.733087 12.227381 2.548493 18 C 1.377410 5.985780 7.750062 6.865667 4.442677 19 C 6.853699 5.239607 5.250773 14.227872 3.868017 20 C 6.837829 4.736624 5.279768 13.581416 3.844575 21 C 6.050854 2.198907 1.324127 12.266698 3.605853 22 C 2.315013 6.473071 7.942382 7.775021 4.817373 23 C 7.398135 5.389906 5.500542 14.501208 4.333159 24 C 2.454108 6.699936 8.594385 5.395640 5.552542 25 C 6.391857 1.323749 1.353444 11.718733 4.127126 26 C 3.744473 7.867227 9.648191 4.833093 6.837161 27 C 2.830262 6.519990 8.595203 4.834193 5.618911 28 C 4.879040 8.727444 10.574309 3.510996 7.937358 29 C 4.215602 7.530043 9.619178 3.511841 6.911011 30 C 5.072752 8.581187 10.565678 2.592061 7.974746 31 C 6.467488 9.712978 11.701914 1.163303 9.292473 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958991 2.733403 4.160834 9.456383 2.160460 34 H 4.064215 3.303346 3.920077 11.116350 2.194224 35 H 2.798593 5.290655 7.175679 9.320293 2.832341 36 H 4.064586 5.509795 6.985937 11.067873 2.767949 37 H 3.259612 6.386871 7.987788 10.143536 3.502252 38 H 3.787303 1.919166 4.053386 9.723015 1.934201 39 H 5.276738 3.551238 4.963421 11.527750 2.709451 40 H 7.584706 6.076561 5.807846 15.066008 4.730802 41 H 7.580110 5.311261 5.864857 13.992364 4.714054 42 H 6.404358 3.228132 2.152663 12.874581 4.015819 43 H 3.358992 7.333582 8.684881 7.746746 5.836998 44 H 7.093860 2.103204 2.150176 11.876324 4.960919 45 H 4.108615 8.268889 9.891103 5.633875 7.126038 46 H 2.449198 5.792112 7.950342 5.653489 4.842510 47 H 5.845615 9.669640 11.438308 3.493412 8.914267 48 H 4.844465 7.677771 9.828009 3.495098 7.240485 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819912 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451836 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586224 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573351 7.050610 5.333500 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703777 8.343264 6.612480 4.731476 27 C 5.222220 5.834030 7.068983 5.375117 4.122397 28 C 7.364121 7.833516 9.448038 7.687367 5.979005 29 C 6.584771 7.100627 8.339039 6.647907 5.508027 30 C 7.546806 8.012301 9.451805 7.708007 6.309100 31 C 8.921244 9.334570 10.751226 9.014043 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129724 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631539 5.712858 3.427753 5.394952 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623990 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873530 8.608873 6.922707 4.862771 46 H 4.569124 5.243198 6.226844 4.610556 3.714438 47 H 8.303687 8.731669 10.430339 8.664097 6.875783 48 H 7.047569 7.537439 8.590380 6.974416 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309826 6.823130 4.539406 4.998128 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174833 25 C 4.909012 4.344962 7.247164 5.582475 5.079247 26 C 9.131675 9.162799 2.511226 10.497565 10.528370 27 C 8.125572 7.591352 2.482171 9.426569 8.962050 28 C 10.328409 10.158293 3.780536 11.686690 11.536702 29 C 9.446770 8.760184 3.762194 10.730754 10.120533 30 C 10.475692 9.983813 4.273635 11.798665 11.357600 31 C 11.821380 11.201801 5.702373 13.129899 12.565843 32 H 2.737748 3.855373 4.307987 3.968567 4.822490 33 H 4.139715 4.492841 3.626009 5.471877 5.749543 34 H 2.893114 4.123379 4.791463 4.169901 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355004 3.006757 5.346974 4.136721 3.847508 37 H 4.532975 4.634490 4.297240 5.494611 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709091 4.802754 7.097809 4.399695 5.370546 43 H 7.580682 8.340837 2.220200 8.922205 9.592993 44 H 5.795695 4.895662 7.950363 6.365756 5.536676 45 H 9.252853 9.552690 2.745431 10.621694 10.892863 46 H 7.366162 6.634774 2.669534 8.621627 7.993175 47 H 11.257988 11.186923 4.656070 12.625304 12.564316 48 H 9.788211 8.844356 4.629661 11.017195 10.171118 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076297 8.854079 0.000000 24 C 7.812887 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632908 7.936431 0.000000 26 C 8.854125 3.027681 11.109458 1.403571 9.051357 27 C 7.977872 3.776790 9.771468 1.403093 7.746542 28 C 9.890368 4.411200 12.214857 2.425722 9.873874 29 C 9.111273 4.959018 11.006276 2.426447 8.687973 30 C 10.011925 5.219548 12.173841 2.803580 9.712873 31 C 11.236792 6.624657 13.444647 4.232337 10.787637 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199772 3.826417 6.132547 4.651823 3.870960 34 H 2.647395 4.612492 5.109530 6.054376 4.137541 35 H 6.407855 4.868180 5.731306 4.899212 6.525042 36 H 6.153344 5.780611 4.319324 6.397743 6.581118 37 H 7.009289 4.632291 5.934588 5.357820 7.592442 38 H 3.677857 5.671857 5.127316 5.626445 3.140401 39 H 4.690080 7.285655 3.373301 7.430875 4.281888 40 H 5.052409 8.513979 2.162603 9.986601 6.332228 41 H 5.781130 9.439607 2.145292 9.847986 5.544025 42 H 1.081150 6.945815 5.172682 8.202874 3.150063 43 H 7.615150 1.080629 9.825361 2.948839 8.472400 44 H 3.136140 8.483326 6.223775 8.498361 1.081456 45 H 9.005965 2.731113 11.351988 2.165336 9.430449 46 H 7.377117 4.041456 8.868291 2.147004 7.039459 47 H 10.741283 5.070965 13.204119 3.408790 10.785275 48 H 9.438649 5.900824 11.160649 3.409767 8.788966 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141690 8.077182 7.520990 8.393964 33 H 5.726906 4.968742 6.830281 6.206163 7.042071 34 H 7.077995 6.518576 8.298419 7.825343 8.634179 35 H 6.239151 4.685560 7.179507 5.872982 7.027572 36 H 7.693920 6.363920 8.753237 7.604943 8.719594 37 H 6.520970 5.546271 7.618166 6.798625 7.744327 38 H 6.947245 5.287088 7.803140 6.362812 7.553238 39 H 8.816965 7.036616 9.704628 8.113030 9.396321 40 H 11.152711 10.249100 12.390742 11.580712 12.592611 41 H 11.227075 9.504569 12.162632 10.585350 11.875643 42 H 9.175476 8.528794 10.292009 9.718034 10.544309 43 H 2.920389 4.323115 4.256625 5.323687 5.300929 44 H 9.611915 8.158316 10.322175 8.977836 10.035267 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359699 3.254422 0.000000 34 H 9.995470 2.607710 1.779207 0.000000 35 H 8.269380 3.059453 4.260700 4.746757 0.000000 36 H 9.998989 2.497797 4.715413 4.528806 1.776171 37 H 9.053551 2.474963 4.853547 4.877972 1.774253 38 H 8.720693 4.034410 2.598004 3.460426 3.488483 39 H 10.545588 4.314894 4.529923 4.582021 3.542639 40 H 13.950585 4.493968 6.149611 4.651046 6.443974 41 H 13.021040 5.801969 6.602777 6.117936 5.556880 42 H 11.815301 4.914420 3.582831 2.547754 6.843741 43 H 6.635425 5.144818 4.667963 5.394805 5.924295 44 H 11.012713 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.913998 7.086195 6.709220 46 H 4.597525 5.574535 4.499264 6.023872 3.819669 47 H 2.675549 8.954858 7.709767 9.131227 8.201743 48 H 2.676028 8.049927 6.707726 8.356717 6.084916 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163703 4.706425 2.416180 0.000000 40 H 4.939762 6.139090 6.057677 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420321 7.186803 4.508976 5.358834 4.694186 43 H 6.815407 5.592004 6.667462 8.346797 9.353483 44 H 7.264906 8.338173 3.664635 4.667076 7.150657 45 H 8.008647 6.741314 7.464025 9.318911 11.187811 46 H 5.527974 4.924974 4.392415 6.023752 9.496639 47 H 9.741283 8.536232 8.827640 10.760012 13.291287 48 H 7.847358 7.205697 6.459272 8.091246 11.925076 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812580 4.167134 9.292799 0.000000 45 H 11.663413 9.204550 2.256694 10.073630 0.000000 46 H 8.488637 7.991764 4.794800 7.426564 4.297770 47 H 13.212228 11.095332 4.704871 11.240339 2.452714 48 H 10.531466 10.134418 6.345759 8.960421 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799984735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2310 1789. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1733. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000577 -0.000003100 -0.000001972 2 9 0.000000424 -0.000002219 -0.000000424 3 9 -0.000000163 0.000001494 0.000000280 4 8 -0.000000229 0.000001407 0.000000584 5 7 0.000000252 -0.000001165 0.000003009 6 7 0.000000313 -0.000000237 -0.000001388 7 7 -0.000000101 0.000000538 0.000003558 8 7 0.000000266 -0.000001064 0.000005130 9 7 -0.000000253 0.000002263 -0.000000629 10 6 0.000000085 0.000000125 0.000000135 11 6 0.000000076 -0.000000395 -0.000001627 12 6 0.000000204 -0.000001328 0.000001334 13 6 0.000000046 0.000000489 0.000000277 14 6 -0.000000126 0.000001051 -0.000002735 15 6 0.000000243 -0.000001022 -0.000001677 16 6 -0.000000046 -0.000000762 -0.000000004 17 6 -0.000000536 0.000002003 0.000000292 18 6 0.000000177 -0.000001229 -0.000001632 19 6 0.000000016 -0.000000374 -0.000000232 20 6 -0.000000481 0.000002324 0.000000653 21 6 -0.000000048 -0.000001427 0.000003943 22 6 0.000000574 -0.000002738 -0.000002117 23 6 -0.000000182 0.000001163 0.000000215 24 6 0.000000048 -0.000000522 -0.000001404 25 6 -0.000000418 0.000000342 0.000005435 26 6 0.000000270 -0.000001390 -0.000001712 27 6 -0.000000141 0.000001108 -0.000000876 28 6 0.000000191 -0.000000665 -0.000001597 29 6 -0.000000221 0.000001815 -0.000000619 30 6 -0.000000001 0.000000949 -0.000001023 31 6 -0.000000652 0.000001501 -0.000000582 32 1 0.000000237 -0.000001313 -0.000001938 33 1 0.000000272 -0.000001431 0.000001410 34 1 0.000000356 -0.000002432 0.000001052 35 1 -0.000000279 0.000002022 -0.000002398 36 1 -0.000000238 0.000001549 -0.000002731 37 1 -0.000000024 0.000000689 -0.000003964 38 1 -0.000000355 0.000001566 0.000001837 39 1 -0.000000494 0.000002919 0.000000791 40 1 0.000000272 -0.000001324 -0.000000375 41 1 -0.000000621 0.000003550 0.000000868 42 1 0.000000415 -0.000002928 0.000003660 43 1 0.000000691 -0.000003765 -0.000002182 44 1 -0.000000337 0.000001164 0.000006106 45 1 0.000000518 -0.000002644 -0.000002046 46 1 -0.000000284 0.000001797 -0.000000703 47 1 0.000000257 -0.000001408 -0.000001674 48 1 -0.000000547 0.000003053 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 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 0.000000293 RMS 0.000000057 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= -6.37D-12 DEPred=-2.34D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.59108970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43317 0.56683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 -0.00000 0.00000 0.00000 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-3.14015 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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 0.000019 0.000004 NO Predicted change in Energy=-1.496525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716875 2.570084 2 9 0 -3.569143 -1.124040 1.740378 3 9 0 -7.011475 -1.113610 -1.428642 4 8 0 -0.871650 0.275432 -1.264320 5 7 0 -2.122065 2.042589 0.714918 6 7 0 1.547886 -1.021101 0.236555 7 7 0 -1.813698 2.737682 -0.402169 8 7 0 -3.474241 3.765183 0.724581 9 7 0 8.648126 0.957609 -1.666376 10 6 0 -1.559276 -0.214789 -0.140719 11 6 0 -0.888225 -1.566559 0.262686 12 6 0 -1.431727 0.804096 1.016675 13 6 0 -3.037258 -0.461102 -0.474548 14 6 0 -0.806524 -2.523767 -0.929607 15 6 0 0.476514 -1.386716 0.873054 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518353 -0.256810 -1.770156 18 6 0 2.650206 -0.972066 1.061021 19 6 0 -5.304776 -1.125911 0.179657 20 6 0 -4.850677 -0.470468 -2.111015 21 6 0 -3.113225 2.666952 1.370235 22 6 0 2.403007 -1.318234 2.367227 23 6 0 -5.723123 -0.901922 -1.123824 24 6 0 3.945438 -0.566071 0.496042 25 6 0 -2.654855 3.758619 -0.352625 26 6 0 5.122852 -0.581269 1.259898 27 6 0 4.015301 -0.150096 -0.842148 28 6 0 6.332352 -0.190472 0.709796 29 6 0 5.219914 0.242432 -1.403873 30 6 0 6.388324 0.225276 -0.629185 31 6 0 7.633871 0.628839 -1.201109 32 1 0 -1.530541 -2.010853 1.029103 33 1 0 -0.372755 1.027415 1.169504 34 1 0 -1.852050 0.410583 1.942023 35 1 0 -0.151251 -2.114470 -1.699830 36 1 0 -1.797564 -2.688155 -1.360238 37 1 0 -0.407132 -3.488998 -0.607505 38 1 0 -1.065083 1.231401 -1.326232 39 1 0 -2.813441 0.072255 -2.525211 40 1 0 -5.990430 -1.464572 0.947123 41 1 0 -5.210735 -0.308488 -3.120715 42 1 0 -3.527646 2.296586 2.297581 43 1 0 3.086168 -1.357579 3.203590 44 1 0 -2.668027 4.520417 -1.120113 45 1 0 5.101855 -0.905963 2.294889 46 1 0 3.106813 -0.138571 -1.433615 47 1 0 7.236288 -0.207058 1.309223 48 1 0 5.262408 0.563569 -2.439263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081769 3.629482 6.201836 2.933217 0.000000 6 N 2.562413 5.334423 8.720326 3.128542 4.804536 7 N 5.937195 4.752367 6.550037 2.773704 1.351343 8 N 7.162658 4.994532 6.399298 4.786185 2.189932 9 N 9.353058 12.853050 15.797771 9.552651 11.083535 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368669 2.392687 3.840941 12 C 3.678127 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382710 2.819892 5.028590 15 C 1.750357 4.145913 7.838518 3.024674 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258189 9.978303 4.400787 5.655307 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965119 3.836207 6.109232 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143081 5.873800 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637319 11.138139 5.197243 6.608147 25 C 7.079321 5.390449 6.623939 4.017910 2.090042 26 C 4.703975 8.722170 12.439997 6.560463 7.724665 27 C 4.975926 8.071048 11.084319 4.923576 6.700715 28 C 6.078850 9.998663 13.545583 7.484106 8.744356 29 C 6.293703 9.434039 12.306353 6.093252 7.850764 30 C 6.767359 10.324081 13.490232 7.287876 8.805451 31 C 8.192127 11.714626 14.750392 8.513095 10.042317 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072996 34 H 3.419295 2.311739 6.348560 3.355605 2.059644 35 H 4.382081 4.949542 6.938151 2.533827 5.195792 36 H 4.783436 3.898559 5.446902 3.106343 5.176052 37 H 3.817933 4.593898 7.066405 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437525 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937726 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872053 3.465960 6.136061 4.881242 2.131899 43 H 2.446991 6.818262 11.112132 6.188155 6.699277 44 H 8.012788 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691447 12.674406 7.053114 7.960859 46 H 4.906616 7.457465 10.165160 4.003527 6.059276 47 H 6.777927 10.852838 14.536728 8.520245 9.643281 48 H 7.117243 9.915327 12.429098 6.252214 8.164973 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687218 12.670869 0.000000 10 C 3.232171 2.974924 4.500668 10.387165 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580227 2.428534 3.609047 10.431959 1.547241 13 C 4.673630 3.425575 4.414788 11.831374 1.535104 14 C 3.026744 5.382884 7.028794 10.102139 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930302 2.577881 17 C 5.502528 3.707320 4.733084 12.227379 2.548493 18 C 1.377410 5.985783 7.750069 6.865667 4.442678 19 C 6.853700 5.239609 5.250772 14.227873 3.868017 20 C 6.837828 4.736626 5.279765 13.581414 3.844575 21 C 6.050861 2.198907 1.324127 12.266712 3.605853 22 C 2.315013 6.473069 7.942384 7.775019 4.817372 23 C 7.398135 5.389908 5.500540 14.501207 4.333159 24 C 2.454107 6.699941 8.594395 5.395639 5.552544 25 C 6.391861 1.323749 1.353444 11.718744 4.127126 26 C 3.744472 7.867251 9.648224 4.833092 6.837169 27 C 2.830263 6.519975 8.595190 4.834193 5.618906 28 C 4.879039 8.727467 10.574341 3.510995 7.937365 29 C 4.215603 7.530032 9.619169 3.511840 6.911007 30 C 5.072751 8.581194 10.565691 2.592061 7.974748 31 C 6.467488 9.712986 11.701927 1.163303 9.292475 32 H 3.329333 4.967626 6.101909 10.939956 2.143632 33 H 2.958999 2.733402 4.160835 9.456394 2.160460 34 H 4.064222 3.303346 3.920077 11.116360 2.194224 35 H 2.798590 5.290656 7.175678 9.320291 2.832340 36 H 4.064585 5.509797 6.985935 11.067870 2.767950 37 H 3.259608 6.386872 7.987787 10.143530 3.502252 38 H 3.787304 1.919167 4.053385 9.723018 1.934201 39 H 5.276736 3.551239 4.963419 11.527747 2.709451 40 H 7.584707 6.076563 5.807845 15.066010 4.730802 41 H 7.580108 5.311262 5.864854 13.992360 4.714054 42 H 6.404366 3.228132 2.152663 12.874596 4.015818 43 H 3.358992 7.333577 8.684880 7.746743 5.836996 44 H 7.093863 2.103204 2.150176 11.876334 4.960919 45 H 4.108612 8.268926 9.891152 5.633876 7.126049 46 H 2.449201 5.792076 7.950307 5.653489 4.842497 47 H 5.845614 9.669674 11.438353 3.493412 8.914277 48 H 4.844466 7.677746 9.827984 3.495098 7.240477 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451842 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909166 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573358 7.050611 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172380 6.703798 8.343270 6.612468 4.731474 27 C 5.222221 5.834023 7.068978 5.375125 4.122398 28 C 7.364120 7.833535 9.448043 7.687357 5.979004 29 C 6.584772 7.100623 8.339035 6.647912 5.508027 30 C 7.546806 8.012309 9.451806 7.708004 6.309100 31 C 8.921244 9.334579 10.751227 9.014040 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940816 6.407422 5.623993 43 H 4.948575 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359819 6.873560 8.608882 6.922688 4.862768 46 H 4.569127 5.243176 6.226834 4.610574 3.714440 47 H 8.303685 8.731695 10.430346 8.664082 6.875782 48 H 7.047571 7.537427 8.590373 6.974427 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309823 6.823137 4.539404 4.998125 22 C 6.662066 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806374 1.470258 9.272539 9.174831 25 C 4.909013 4.344962 7.247168 5.582476 5.079247 26 C 9.131682 9.162802 2.511225 10.497571 10.528372 27 C 8.125569 7.591346 2.482171 9.426566 8.962044 28 C 10.328415 10.158295 3.780535 11.686695 11.536703 29 C 9.446768 8.760178 3.762194 10.730752 10.120528 30 C 10.475694 9.983811 4.273634 11.798666 11.357598 31 C 11.821383 11.201799 5.702372 13.129900 12.565841 32 H 2.737749 3.855375 4.307987 3.968568 4.822492 33 H 4.139715 4.492842 3.626015 5.471877 5.749543 34 H 2.893114 4.123379 4.791471 4.169900 5.118118 35 H 4.555168 3.846196 4.095796 5.573916 4.995641 36 H 3.355000 3.006757 5.346972 4.136716 3.847506 37 H 4.532973 4.634490 4.297236 5.494609 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709088 4.802750 7.097818 4.399692 5.370542 43 H 7.580684 8.340836 2.220199 8.922208 9.592992 44 H 5.795696 4.895662 7.950366 6.365758 5.536677 45 H 9.252863 9.552695 2.745429 10.621702 10.892867 46 H 7.366154 6.634763 2.669534 8.621620 7.993165 47 H 11.257997 11.186928 4.656070 12.625311 12.564320 48 H 9.788205 8.844348 4.629661 11.017189 10.171109 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076295 8.854081 0.000000 24 C 7.812898 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632909 7.936438 0.000000 26 C 8.854156 3.027681 11.109461 1.403571 9.051386 27 C 7.977862 3.776789 9.771463 1.403093 7.746526 28 C 9.890398 4.411200 12.214860 2.425722 9.873902 29 C 9.111266 4.959016 11.006272 2.426446 8.687961 30 C 10.011938 5.219546 12.173841 2.803580 9.712883 31 C 11.236805 6.624656 13.444646 4.232337 10.787647 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826417 6.132547 4.651832 3.870960 34 H 2.647395 4.612496 5.109530 6.054385 4.137541 35 H 6.407854 4.868181 5.731301 4.899210 6.525042 36 H 6.153342 5.780612 4.319321 6.397741 6.581119 37 H 7.009288 4.632291 5.934586 5.357815 7.592442 38 H 3.677856 5.671854 5.127316 5.626447 3.140401 39 H 4.690078 7.285653 3.373301 7.430873 4.281887 40 H 5.052408 8.513982 2.162603 9.986604 6.332229 41 H 5.781127 9.439606 2.145292 9.847984 5.544024 42 H 1.081150 6.945821 5.172678 8.202886 3.150063 43 H 7.615150 1.080629 9.825362 2.948838 8.472396 44 H 3.136139 8.483324 6.223776 8.498367 1.081456 45 H 9.006011 2.731113 11.351994 2.165335 9.430493 46 H 7.377087 4.041455 8.868283 2.147004 7.039421 47 H 10.741325 5.070965 13.204123 3.408789 10.785315 48 H 9.438629 5.900823 11.160642 3.409767 8.788939 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141691 8.077180 7.520992 8.393964 33 H 5.726931 4.968734 6.830304 6.206160 7.042081 34 H 7.078017 6.518572 8.298439 7.825341 8.634189 35 H 6.239140 4.685568 7.179497 5.872988 7.027570 36 H 7.693909 6.363927 8.753228 7.604948 8.719592 37 H 6.520951 5.546281 7.618149 6.798633 7.744322 38 H 6.947257 5.287076 7.803152 6.362804 7.553240 39 H 8.816966 7.036608 9.704629 8.113023 9.396319 40 H 11.152717 10.249098 12.390747 11.580711 12.592613 41 H 11.227075 9.504562 12.162632 10.585344 11.875639 42 H 9.175508 8.528787 10.292040 9.718031 10.544324 43 H 2.920389 4.323112 4.256625 5.323685 5.300927 44 H 9.611943 8.158298 10.322203 8.977822 10.035275 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359710 3.254421 0.000000 34 H 9.995480 2.607709 1.779207 0.000000 35 H 8.269377 3.059453 4.260703 4.746757 0.000000 36 H 9.998987 2.497796 4.715414 4.528804 1.776171 37 H 9.053545 2.474964 4.853548 4.877972 1.774253 38 H 8.720696 4.034410 2.598004 3.460425 3.488484 39 H 10.545585 4.314895 4.529923 4.582021 3.542637 40 H 13.950586 4.493968 6.149611 4.651045 6.443969 41 H 13.021036 5.801971 6.602777 6.117936 5.556876 42 H 11.815316 4.914418 3.582833 2.547754 6.843739 43 H 6.635422 5.144820 4.667960 5.394807 5.924297 44 H 11.012722 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841906 5.914034 7.086226 6.709202 46 H 4.597525 5.574539 4.499239 6.023855 3.819690 47 H 2.675549 8.954855 7.709797 9.131254 8.201729 48 H 2.676028 8.049930 6.707713 8.356708 6.084929 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706425 2.416180 0.000000 40 H 4.939757 6.139087 6.057677 4.950980 0.000000 41 H 4.517946 6.285417 4.772616 2.499322 4.300204 42 H 6.420317 7.186802 4.508975 5.358831 4.694183 43 H 6.815408 5.592006 6.667457 8.346794 9.353488 44 H 7.264907 8.338174 3.664634 4.667075 7.150659 45 H 8.008629 6.741283 7.464044 9.318915 11.187819 46 H 5.527991 4.925000 4.392388 6.023739 9.496633 47 H 9.741270 8.536207 8.827657 10.760016 13.291295 48 H 7.847369 7.205714 6.459255 8.091236 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812581 4.167134 9.292793 0.000000 45 H 11.663415 9.204597 2.256698 10.073674 0.000000 46 H 8.488627 7.991738 4.794797 7.426522 4.297770 47 H 13.212230 11.095375 4.704871 11.240380 2.452714 48 H 10.531457 10.134401 6.345756 8.960390 4.959586 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799259231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1706. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000605 -0.000003049 -0.000002191 2 9 0.000000380 -0.000002195 -0.000000557 3 9 -0.000000335 0.000001465 0.000000242 4 8 -0.000000309 0.000001480 0.000000649 5 7 0.000000027 -0.000000825 0.000003024 6 7 -0.000000056 -0.000000268 -0.000001471 7 7 -0.000000194 0.000000308 0.000003822 8 7 -0.000000018 -0.000000981 0.000005417 9 7 -0.000000409 0.000002207 -0.000000562 10 6 -0.000000082 0.000000057 0.000000184 11 6 0.000000094 -0.000000334 -0.000001529 12 6 0.000000187 -0.000001245 0.000001395 13 6 -0.000000170 0.000000439 0.000000128 14 6 -0.000000117 0.000001059 -0.000002735 15 6 0.000000214 -0.000001099 -0.000001641 16 6 0.000000235 -0.000000676 -0.000000150 17 6 -0.000000251 0.000001976 0.000000700 18 6 0.000000271 -0.000001208 -0.000001608 19 6 0.000000133 -0.000000402 -0.000000035 20 6 -0.000000402 0.000002377 0.000000521 21 6 0.000000312 -0.000001928 0.000003986 22 6 0.000000522 -0.000002829 -0.000001883 23 6 -0.000000234 0.000001155 0.000000223 24 6 0.000000172 -0.000000494 -0.000001393 25 6 -0.000000095 0.000000353 0.000005042 26 6 0.000000327 -0.000001380 -0.000001642 27 6 -0.000000173 0.000001110 -0.000000981 28 6 0.000000144 -0.000000694 -0.000001435 29 6 -0.000000286 0.000001801 -0.000000722 30 6 -0.000000141 0.000000911 -0.000000984 31 6 -0.000000228 0.000001640 -0.000000766 32 1 0.000000305 -0.000001281 -0.000002000 33 1 0.000000188 -0.000001427 0.000001414 34 1 0.000000422 -0.000002383 0.000000960 35 1 -0.000000300 0.000001993 -0.000002391 36 1 -0.000000186 0.000001551 -0.000002719 37 1 -0.000000028 0.000000696 -0.000003982 38 1 -0.000000285 0.000001516 0.000001775 39 1 -0.000000553 0.000002902 0.000000790 40 1 0.000000221 -0.000001335 -0.000000380 41 1 -0.000000664 0.000003555 0.000000819 42 1 0.000000435 -0.000002844 0.000003549 43 1 0.000000735 -0.000003760 -0.000002152 44 1 -0.000000370 0.000001270 0.000006042 45 1 0.000000513 -0.000002607 -0.000002053 46 1 -0.000000308 0.000001763 -0.000000719 47 1 0.000000283 -0.000001369 -0.000001664 48 1 -0.000000532 0.000003027 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000029 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= 3.64D-12 DEPred=-1.50D-11 R=-2.43D-01 Trust test=-2.43D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-8.83887668D-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: 0.67801 0.32199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 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2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 0.00000 -0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 0.00000 2.05598 A44 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 0.00000 -0.00000 2.00002 A46 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 -0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 -0.00000 -0.00000 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2.07346 -0.00000 -0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.09087 -0.00000 -0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 -0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 0.00000 -0.00000 0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 0.00000 -0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00000 0.00000 3.13489 D5 -2.80169 0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 -0.00000 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0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 0.00000 0.00000 1.93368 D64 -1.23942 -0.00000 0.00000 0.00000 0.00000 -1.23942 D65 -2.16756 -0.00000 0.00000 0.00000 0.00000 -2.16755 D66 0.94253 0.00000 0.00000 0.00000 0.00000 0.94253 D67 -0.10430 -0.00000 0.00000 0.00000 0.00000 -0.10430 D68 3.00579 0.00000 0.00000 0.00000 0.00000 3.00579 D69 -0.00062 -0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 -0.00000 -0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 -0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D80 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-0.00233 0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 -0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 -0.00000 0.00000 -0.00000 -3.13770 D102 0.00961 -0.00000 -0.00000 0.00000 -0.00000 0.00961 D103 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D104 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D105 3.13841 0.00000 0.00000 -0.00000 0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D112 -0.00466 0.00000 0.00000 -0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000007 0.000004 NO Predicted change in Energy=-2.306918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716885 2.570080 2 9 0 -3.569142 -1.124039 1.740378 3 9 0 -7.011477 -1.113605 -1.428637 4 8 0 -0.871651 0.275430 -1.264323 5 7 0 -2.122061 2.042588 0.714917 6 7 0 1.547885 -1.021103 0.236554 7 7 0 -1.813695 2.737680 -0.402171 8 7 0 -3.474233 3.765185 0.724583 9 7 0 8.648123 0.957619 -1.666371 10 6 0 -1.559276 -0.214791 -0.140721 11 6 0 -0.888226 -1.566561 0.262683 12 6 0 -1.431724 0.804094 1.016673 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806526 -2.523769 -0.929610 15 6 0 0.476513 -1.386720 0.873052 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518355 -0.256809 -1.770156 18 6 0 2.650205 -0.972069 1.061020 19 6 0 -5.304777 -1.125908 0.179659 20 6 0 -4.850680 -0.470466 -2.111012 21 6 0 -3.113218 2.666953 1.370237 22 6 0 2.403006 -1.318243 2.367225 23 6 0 -5.723125 -0.901919 -1.123821 24 6 0 3.945437 -0.566071 0.496042 25 6 0 -2.654850 3.758619 -0.352625 26 6 0 5.122849 -0.581259 1.259902 27 6 0 4.015302 -0.150104 -0.842150 28 6 0 6.332349 -0.190459 0.709801 29 6 0 5.219914 0.242426 -1.403874 30 6 0 6.388323 0.225280 -0.629183 31 6 0 7.633869 0.628846 -1.201106 32 1 0 -1.530543 -2.010856 1.029100 33 1 0 -0.372752 1.027412 1.169501 34 1 0 -1.852046 0.410582 1.942021 35 1 0 -0.151252 -2.114472 -1.699833 36 1 0 -1.797566 -2.688155 -1.360241 37 1 0 -0.407135 -3.489000 -0.607509 38 1 0 -1.065082 1.231399 -1.326234 39 1 0 -2.813443 0.072255 -2.525212 40 1 0 -5.990430 -1.464568 0.947127 41 1 0 -5.210739 -0.308485 -3.120712 42 1 0 -3.527637 2.296589 2.297584 43 1 0 3.086168 -1.357591 3.203587 44 1 0 -2.668023 4.520417 -1.120114 45 1 0 5.101850 -0.905945 2.294895 46 1 0 3.106816 -0.138587 -1.433620 47 1 0 7.236282 -0.207036 1.309231 48 1 0 5.262409 0.563557 -2.439266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081772 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720326 3.128542 4.804532 7 N 5.937199 4.752366 6.550035 2.773704 1.351343 8 N 7.162660 4.994532 6.399300 4.786186 2.189932 9 N 9.353058 12.853047 15.797771 9.552650 11.083526 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089025 6.382712 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024675 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258186 9.978303 4.400788 5.655304 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836208 6.109234 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143084 5.873801 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637316 11.138139 5.197244 6.608142 25 C 7.079325 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722165 12.439996 6.560461 7.724655 27 C 4.975926 8.071047 11.084321 4.923578 6.700715 28 C 6.078850 9.998659 13.545582 7.484105 8.744345 29 C 6.293703 9.434037 12.306355 6.093253 7.850762 30 C 6.767359 10.324078 13.490233 7.287876 8.805444 31 C 8.192128 11.714623 14.750393 8.513094 10.042309 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279256 3.895067 7.443584 2.595742 2.072996 34 H 3.419297 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938154 2.533826 5.195792 36 H 4.783435 3.898562 5.446904 3.106341 5.176052 37 H 3.817930 4.593899 7.066406 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872054 3.465962 6.136064 4.881242 2.131899 43 H 2.446991 6.818260 11.112131 6.188158 6.699279 44 H 8.012792 6.391737 7.120603 4.611688 3.131301 45 H 4.435236 8.691442 12.674404 7.053112 7.960846 46 H 4.906616 7.457465 10.165163 4.003532 6.059281 47 H 6.777927 10.852832 14.536727 8.520242 9.643267 48 H 7.117243 9.915327 12.429100 6.252216 8.164974 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687211 12.670857 0.000000 10 C 3.232170 2.974923 4.500668 10.387163 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580223 2.428534 3.609047 10.431952 1.547241 13 C 4.673629 3.425574 4.414789 11.831372 1.535104 14 C 3.026746 5.382883 7.028794 10.102142 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522932 4.316390 4.697885 12.930300 2.577881 17 C 5.502528 3.707319 4.733086 12.227380 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227872 3.868017 20 C 6.837828 4.736625 5.279767 13.581415 3.844575 21 C 6.050857 2.198907 1.324127 12.266701 3.605853 22 C 2.315013 6.473070 7.942383 7.775020 4.817373 23 C 7.398135 5.389907 5.500542 14.501207 4.333159 24 C 2.454107 6.699938 8.594389 5.395639 5.552542 25 C 6.391858 1.323749 1.353444 11.718735 4.127126 26 C 3.744472 7.867242 9.648210 4.833092 6.837166 27 C 2.830263 6.519976 8.595189 4.834193 5.618906 28 C 4.879039 8.727458 10.574327 3.510995 7.937362 29 C 4.215603 7.530031 9.619166 3.511840 6.911007 30 C 5.072752 8.581188 10.565681 2.592061 7.974746 31 C 6.467488 9.712979 11.701916 1.163303 9.292473 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958994 2.733403 4.160834 9.456386 2.160460 34 H 4.064218 3.303346 3.920077 11.116353 2.194224 35 H 2.798592 5.290655 7.175679 9.320293 2.832340 36 H 4.064586 5.509796 6.985936 11.067872 2.767949 37 H 3.259610 6.386871 7.987788 10.143535 3.502252 38 H 3.787303 1.919166 4.053385 9.723015 1.934201 39 H 5.276737 3.551238 4.963420 11.527748 2.709451 40 H 7.584706 6.076562 5.807846 15.066008 4.730802 41 H 7.580109 5.311261 5.864856 13.992362 4.714054 42 H 6.404361 3.228132 2.152663 12.874585 4.015819 43 H 3.358992 7.333580 8.684881 7.746744 5.836997 44 H 7.093861 2.103204 2.150176 11.876325 4.960919 45 H 4.108613 8.268914 9.891134 5.633876 7.126045 46 H 2.449200 5.792083 7.950313 5.653488 4.842500 47 H 5.845614 9.669661 11.438334 3.493412 8.914273 48 H 4.844466 7.677749 9.827985 3.495098 7.240478 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451839 5.913231 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828562 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586225 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941632 5.573354 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703789 8.343268 6.612472 4.731475 27 C 5.222221 5.834022 7.068979 5.375124 4.122398 28 C 7.364120 7.833526 9.448041 7.687361 5.979005 29 C 6.584772 7.100621 8.339035 6.647912 5.508027 30 C 7.546806 8.012303 9.451805 7.708007 6.309100 31 C 8.921244 9.334572 10.751226 9.014042 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129725 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712857 3.427753 5.394952 7.032608 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948574 5.465055 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359820 6.873549 8.608879 6.922694 4.862769 46 H 4.569126 5.243179 6.226836 4.610570 3.714440 47 H 8.303686 8.731684 10.430343 8.664088 6.875782 48 H 7.047570 7.537427 8.590375 6.974426 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309825 6.823133 4.539405 4.998127 22 C 6.662064 7.301170 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174832 25 C 4.909013 4.344962 7.247166 5.582476 5.079247 26 C 9.131679 9.162801 2.511226 10.497568 10.528372 27 C 8.125569 7.591348 2.482171 9.426566 8.962047 28 C 10.328412 10.158295 3.780536 11.686693 11.536703 29 C 9.446768 8.760180 3.762194 10.730752 10.120530 30 C 10.475693 9.983812 4.273635 11.798665 11.357599 31 C 11.821381 11.201800 5.702372 13.129898 12.565842 32 H 2.737749 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492842 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846198 4.095797 5.573919 4.995643 36 H 3.355003 3.006757 5.346973 4.136718 3.847507 37 H 4.532974 4.634490 4.297238 5.494610 5.578276 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709091 4.802753 7.097813 4.399695 5.370545 43 H 7.580683 8.340837 2.220199 8.922206 9.592993 44 H 5.795695 4.895662 7.950364 6.365757 5.536676 45 H 9.252859 9.552694 2.745430 10.621699 10.892866 46 H 7.366156 6.634766 2.669534 8.621622 7.993168 47 H 11.257993 11.186926 4.656070 12.625308 12.564319 48 H 9.788206 8.844351 4.629661 11.017190 10.171112 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076297 8.854080 0.000000 24 C 7.812891 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632909 7.936433 0.000000 26 C 8.854143 3.027681 11.109460 1.403571 9.051375 27 C 7.977861 3.776789 9.771465 1.403093 7.746527 28 C 9.890385 4.411200 12.214859 2.425722 9.873890 29 C 9.111263 4.959017 11.006274 2.426446 8.687960 30 C 10.011929 5.219547 12.173841 2.803580 9.712875 31 C 11.236795 6.624656 13.444646 4.232337 10.787639 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826417 6.132547 4.651826 3.870960 34 H 2.647395 4.612494 5.109530 6.054380 4.137541 35 H 6.407855 4.868180 5.731304 4.899211 6.525042 36 H 6.153344 5.780611 4.319323 6.397742 6.581118 37 H 7.009288 4.632291 5.934587 5.357818 7.592442 38 H 3.677857 5.671856 5.127316 5.626446 3.140401 39 H 4.690079 7.285654 3.373301 7.430874 4.281888 40 H 5.052409 8.513981 2.162603 9.986602 6.332229 41 H 5.781129 9.439607 2.145292 9.847985 5.544024 42 H 1.081150 6.945818 5.172681 8.202878 3.150063 43 H 7.615150 1.080629 9.825362 2.948838 8.472398 44 H 3.136140 8.483326 6.223775 8.498363 1.081456 45 H 9.005994 2.731113 11.351992 2.165336 9.430478 46 H 7.377092 4.041455 8.868286 2.147004 7.039429 47 H 10.741307 5.070965 13.204122 3.408789 10.785300 48 H 9.438629 5.900823 11.160644 3.409767 8.788941 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718823 2.452913 2.453083 1.428757 32 H 6.809158 6.141691 8.077181 7.520991 8.393964 33 H 5.726920 4.968732 6.830293 6.206156 7.042074 34 H 7.078007 6.518570 8.298429 7.825338 8.634182 35 H 6.239144 4.685567 7.179501 5.872988 7.027572 36 H 7.693913 6.363926 8.753231 7.604948 8.719594 37 H 6.520959 5.546281 7.618156 6.798633 7.744326 38 H 6.947253 5.287078 7.803147 6.362804 7.553238 39 H 8.816966 7.036611 9.704629 8.113026 9.396320 40 H 11.152714 10.249098 12.390745 11.580710 12.592611 41 H 11.227075 9.504565 12.162632 10.585347 11.875641 42 H 9.175494 8.528785 10.292025 9.718026 10.544313 43 H 2.920389 4.323113 4.256625 5.323686 5.300928 44 H 9.611933 8.158300 10.322191 8.977821 10.035268 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359702 3.254422 0.000000 34 H 9.995473 2.607710 1.779207 0.000000 35 H 8.269379 3.059453 4.260701 4.746757 0.000000 36 H 9.998989 2.497797 4.715414 4.528805 1.776171 37 H 9.053549 2.474964 4.853547 4.877972 1.774253 38 H 8.720693 4.034410 2.598004 3.460426 3.488483 39 H 10.545586 4.314894 4.529923 4.582021 3.542638 40 H 13.950585 4.493968 6.149611 4.651046 6.443972 41 H 13.021038 5.801969 6.602777 6.117936 5.556878 42 H 11.815304 4.914419 3.582832 2.547754 6.843740 43 H 6.635423 5.144819 4.667962 5.394806 5.924296 44 H 11.012714 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841908 5.914021 7.086214 6.709208 46 H 4.597524 5.574538 4.499242 6.023857 3.819685 47 H 2.675549 8.954857 7.709785 9.131242 8.201734 48 H 2.676028 8.049929 6.707712 8.356707 6.084926 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939760 6.139088 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694186 43 H 6.815408 5.592005 6.667460 8.346796 9.353485 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008635 6.741293 7.464039 9.318914 11.187816 46 H 5.527987 4.924995 4.392394 6.023744 9.496634 47 H 9.741275 8.536217 8.827651 10.760015 13.291291 48 H 7.847367 7.205712 6.459257 8.091239 11.925072 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610275 0.000000 44 H 5.812581 4.167134 9.292797 0.000000 45 H 11.663415 9.204579 2.256697 10.073659 0.000000 46 H 8.488631 7.991741 4.794798 7.426531 4.297770 47 H 13.212230 11.095357 4.704871 11.240364 2.452714 48 H 10.531461 10.134400 6.345757 8.960394 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800087935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2552 974. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003071 -0.000002099 2 9 0.000000393 -0.000002206 -0.000000502 3 9 -0.000000280 0.000001476 0.000000252 4 8 -0.000000275 0.000001464 0.000000631 5 7 0.000000073 -0.000000920 0.000002991 6 7 0.000000068 -0.000000281 -0.000001437 7 7 -0.000000150 0.000000394 0.000003790 8 7 0.000000020 -0.000000990 0.000005355 9 7 -0.000000420 0.000002198 -0.000000556 10 6 -0.000000031 0.000000103 0.000000167 11 6 0.000000109 -0.000000371 -0.000001575 12 6 0.000000196 -0.000001274 0.000001364 13 6 -0.000000102 0.000000451 0.000000191 14 6 -0.000000124 0.000001058 -0.000002741 15 6 0.000000239 -0.000001041 -0.000001661 16 6 0.000000157 -0.000000693 -0.000000121 17 6 -0.000000348 0.000001989 0.000000565 18 6 0.000000268 -0.000001210 -0.000001622 19 6 0.000000075 -0.000000397 -0.000000109 20 6 -0.000000424 0.000002360 0.000000557 21 6 0.000000239 -0.000001776 0.000003940 22 6 0.000000535 -0.000002782 -0.000001971 23 6 -0.000000209 0.000001148 0.000000237 24 6 0.000000134 -0.000000506 -0.000001390 25 6 -0.000000171 0.000000320 0.000005139 26 6 0.000000241 -0.000001391 -0.000001670 27 6 -0.000000196 0.000001085 -0.000000894 28 6 0.000000135 -0.000000727 -0.000001356 29 6 -0.000000390 0.000001803 -0.000000756 30 6 -0.000000190 0.000000892 -0.000000952 31 6 -0.000000064 0.000001698 -0.000000846 32 1 0.000000281 -0.000001301 -0.000001974 33 1 0.000000218 -0.000001437 0.000001414 34 1 0.000000402 -0.000002399 0.000000985 35 1 -0.000000299 0.000001999 -0.000002384 36 1 -0.000000204 0.000001547 -0.000002725 37 1 -0.000000026 0.000000689 -0.000003978 38 1 -0.000000315 0.000001521 0.000001804 39 1 -0.000000538 0.000002912 0.000000787 40 1 0.000000242 -0.000001332 -0.000000379 41 1 -0.000000651 0.000003553 0.000000837 42 1 0.000000420 -0.000002868 0.000003586 43 1 0.000000717 -0.000003761 -0.000002169 44 1 -0.000000366 0.000001243 0.000006068 45 1 0.000000518 -0.000002620 -0.000002064 46 1 -0.000000293 0.000001783 -0.000000714 47 1 0.000000310 -0.000001383 -0.000001668 48 1 -0.000000518 0.000003050 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001649 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 0.000000017 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= -1.46D-11 DEPred=-2.31D-12 R= 6.31D+00 Trust test= 6.31D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.73495818D-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= 5.38259588D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.978386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750074 -1.716863 2.570090 2 9 0 -3.569145 -1.124039 1.740378 3 9 0 -7.011472 -1.113618 -1.428647 4 8 0 -0.871649 0.275432 -1.264317 5 7 0 -2.122069 2.042591 0.714916 6 7 0 1.547886 -1.021100 0.236558 7 7 0 -1.813701 2.737683 -0.402172 8 7 0 -3.474247 3.765183 0.724573 9 7 0 8.648127 0.957604 -1.666380 10 6 0 -1.559276 -0.214788 -0.140717 11 6 0 -0.888224 -1.566556 0.262691 12 6 0 -1.431730 0.804099 1.016676 13 6 0 -3.037258 -0.461103 -0.474548 14 6 0 -0.806523 -2.523767 -0.929599 15 6 0 0.476515 -1.386711 0.873059 16 6 0 -3.968857 -0.899539 0.467974 17 6 0 -3.518351 -0.256813 -1.770157 18 6 0 2.650207 -0.972062 1.061023 19 6 0 -5.304776 -1.125914 0.179654 20 6 0 -4.850674 -0.470473 -2.111017 21 6 0 -3.113231 2.666954 1.370230 22 6 0 2.403009 -1.318225 2.367231 23 6 0 -5.723121 -0.901928 -1.123828 24 6 0 3.945439 -0.566071 0.496042 25 6 0 -2.654859 3.758619 -0.352631 26 6 0 5.122859 -0.581296 1.259890 27 6 0 4.015297 -0.150071 -0.842141 28 6 0 6.332359 -0.190500 0.709786 29 6 0 5.219910 0.242456 -1.403867 30 6 0 6.388326 0.225273 -0.629187 31 6 0 7.633873 0.628835 -1.201112 32 1 0 -1.530540 -2.010850 1.029110 33 1 0 -0.372759 1.027420 1.169507 34 1 0 -1.852054 0.410588 1.942023 35 1 0 -0.151251 -2.114472 -1.699824 36 1 0 -1.797563 -2.688157 -1.360229 37 1 0 -0.407129 -3.488997 -0.607495 38 1 0 -1.065082 1.231401 -1.326231 39 1 0 -2.813437 0.072252 -2.525211 40 1 0 -5.990430 -1.464575 0.947120 41 1 0 -5.210731 -0.308495 -3.120718 42 1 0 -3.527654 2.296589 2.297575 43 1 0 3.086170 -1.357564 3.203594 44 1 0 -2.668030 4.520416 -1.120121 45 1 0 5.101865 -0.906012 2.294873 46 1 0 3.106805 -0.138526 -1.433602 47 1 0 7.236298 -0.207107 1.309206 48 1 0 5.262399 0.563612 -2.439251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437963 0.000000 3 F 8.751880 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081768 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334425 8.720326 3.128542 4.804540 7 N 5.937193 4.752368 6.550037 2.773704 1.351343 8 N 7.162657 4.994533 6.399298 4.786185 2.189932 9 N 9.353058 12.853053 15.797769 9.552651 11.083541 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678127 2.968165 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089022 6.382708 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230222 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662301 18 C 2.538211 6.258192 9.978303 4.400786 5.655311 19 C 6.536406 2.334154 2.345122 4.868412 4.522781 20 C 7.405041 4.111290 2.355485 4.135930 4.663333 21 C 5.965119 3.836208 6.109232 4.205342 1.342262 22 C 1.712383 6.008101 10.152980 5.143080 5.873802 23 C 7.497426 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637322 11.138139 5.197242 6.608152 25 C 7.079320 5.390450 6.623939 4.017909 2.090042 26 C 4.703975 8.722177 12.439999 6.560467 7.724685 27 C 4.975926 8.071046 11.084315 4.923569 6.700705 28 C 6.078850 9.998670 13.545584 7.484110 8.744374 29 C 6.293702 9.434038 12.306350 6.093246 7.850756 30 C 6.767359 10.324084 13.490231 7.287876 8.805457 31 C 8.192127 11.714629 14.750391 8.513095 10.042324 32 H 2.768077 2.334148 6.073401 3.304698 4.108406 33 H 3.279249 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949540 6.938146 2.533827 5.195793 36 H 4.783437 3.898555 5.446898 3.106345 5.176051 37 H 3.817934 4.593896 7.066403 3.849431 5.940391 38 H 5.212328 4.606790 6.392899 0.977305 2.437525 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937729 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457062 42 H 5.872054 3.465961 6.136060 4.881241 2.131899 43 H 2.446991 6.818266 11.112134 6.188153 6.699278 44 H 8.012786 6.391739 7.120604 4.611688 3.131301 45 H 4.435235 8.691457 12.674409 7.053121 7.960889 46 H 4.906615 7.457459 10.165154 4.003513 6.059251 47 H 6.777927 10.852847 14.536731 8.520251 9.643307 48 H 7.117243 9.915324 12.429092 6.252205 8.164957 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687223 12.670876 0.000000 10 C 3.232172 2.974924 4.500668 10.387167 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580231 2.428534 3.609047 10.431964 1.547241 13 C 4.673630 3.425575 4.414787 11.831374 1.535104 14 C 3.026743 5.382884 7.028793 10.102138 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697884 12.930303 2.577881 17 C 5.502527 3.707320 4.733083 12.227378 2.548493 18 C 1.377410 5.985785 7.750073 6.865667 4.442679 19 C 6.853700 5.239610 5.250772 14.227873 3.868017 20 C 6.837827 4.736626 5.279764 13.581412 3.844575 21 C 6.050865 2.198907 1.324127 12.266720 3.605852 22 C 2.315013 6.473068 7.942386 7.775019 4.817372 23 C 7.398134 5.389909 5.500540 14.501206 4.333159 24 C 2.454107 6.699945 8.594401 5.395639 5.552545 25 C 6.391864 1.323749 1.353444 11.718750 4.127126 26 C 3.744471 7.867269 9.648247 4.833093 6.837174 27 C 2.830265 6.519962 8.595178 4.834193 5.618901 28 C 4.879038 8.727485 10.574364 3.510996 7.937370 29 C 4.215604 7.530021 9.619159 3.511841 6.911004 30 C 5.072752 8.581199 10.565698 2.592061 7.974750 31 C 6.467489 9.712991 11.701935 1.163303 9.292477 32 H 3.329332 4.967626 6.101909 10.939957 2.143632 33 H 2.959004 2.733402 4.160834 9.456401 2.160460 34 H 4.064227 3.303346 3.920077 11.116367 2.194224 35 H 2.798589 5.290656 7.175677 9.320291 2.832340 36 H 4.064583 5.509798 6.985934 11.067870 2.767950 37 H 3.259605 6.386872 7.987787 10.143528 3.502252 38 H 3.787304 1.919166 4.053385 9.723019 1.934201 39 H 5.276735 3.551238 4.963417 11.527745 2.709451 40 H 7.584707 6.076564 5.807846 15.066011 4.730801 41 H 7.580106 5.311262 5.864852 13.992357 4.714054 42 H 6.404371 3.228132 2.152663 12.874605 4.015818 43 H 3.358992 7.333575 8.684881 7.746742 5.836996 44 H 7.093865 2.103204 2.150176 11.876339 4.960919 45 H 4.108610 8.268955 9.891189 5.633876 7.126058 46 H 2.449203 5.792046 7.950277 5.653489 4.842487 47 H 5.845613 9.669699 11.438386 3.493412 8.914285 48 H 4.844468 7.677725 9.827962 3.495098 7.240471 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451846 5.913232 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747304 4.805848 2.442662 4.686888 6.174394 21 C 4.909166 2.534299 3.632316 6.128107 5.437431 22 C 3.914456 4.586227 6.197327 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573363 7.050611 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172379 6.703813 8.343274 6.612459 4.731474 27 C 5.222223 5.834017 7.068974 5.375131 4.122399 28 C 7.364119 7.833549 9.448047 7.687350 5.979004 29 C 6.584773 7.100619 8.339031 6.647918 5.508028 30 C 7.546806 8.012314 9.451807 7.708003 6.309100 31 C 8.921244 9.334584 10.751227 9.014039 7.719610 32 H 1.094241 2.816710 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129729 35 H 2.166750 4.187726 3.544568 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648698 4.949808 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394950 7.032607 42 H 5.102081 2.874217 3.940815 6.407421 5.623995 43 H 4.948575 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982483 45 H 6.359816 6.873583 8.608889 6.922673 4.862766 46 H 4.569129 5.243158 6.226825 4.610589 3.714442 47 H 8.303684 8.731714 10.430352 8.664072 6.875781 48 H 7.047573 7.537416 8.590367 6.974438 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824827 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159451 2.425487 0.000000 21 C 3.777040 4.309822 6.823142 4.539404 4.998123 22 C 6.662068 7.301169 1.373723 8.014513 8.566756 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806373 1.470258 9.272540 9.174830 25 C 4.909014 4.344961 7.247171 5.582477 5.079246 26 C 9.131687 9.162804 2.511225 10.497575 10.528374 27 C 8.125566 7.591341 2.482171 9.426563 8.962039 28 C 10.328420 10.158297 3.780535 11.686699 11.536704 29 C 9.446765 8.760173 3.762194 10.730749 10.120523 30 C 10.475696 9.983810 4.273634 11.798667 11.357596 31 C 11.821384 11.201798 5.702372 13.129900 12.565839 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626020 5.471877 5.749543 34 H 2.893114 4.123379 4.791476 4.169900 5.118118 35 H 4.555165 3.846194 4.095795 5.573912 4.995637 36 H 3.354997 3.006757 5.346971 4.136712 3.847505 37 H 4.532972 4.634490 4.297234 5.494607 5.578275 38 H 4.023927 2.903512 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709088 4.802749 7.097824 4.399691 5.370540 43 H 7.580687 8.340836 2.220199 8.922210 9.592993 44 H 5.795697 4.895662 7.950368 6.365759 5.536676 45 H 9.252871 9.552699 2.745429 10.621708 10.892870 46 H 7.366147 6.634754 2.669535 8.621614 7.993157 47 H 11.258004 11.186931 4.656070 12.625317 12.564322 48 H 9.788200 8.844341 4.629661 11.017184 10.171102 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 5.076294 8.854082 0.000000 24 C 7.812905 2.538932 9.809069 0.000000 25 C 2.090476 7.665117 5.632909 7.936442 0.000000 26 C 8.854178 3.027681 11.109463 1.403571 9.051407 27 C 7.977852 3.776788 9.771459 1.403093 7.746512 28 C 9.890420 4.411199 12.214862 2.425721 9.873923 29 C 9.111259 4.959015 11.006268 2.426446 8.687950 30 C 10.011946 5.219546 12.173840 2.803580 9.712888 31 C 11.236813 6.624655 13.444645 4.232337 10.787653 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199773 3.826418 6.132547 4.651839 3.870960 34 H 2.647395 4.612500 5.109530 6.054391 4.137541 35 H 6.407853 4.868181 5.731297 4.899208 6.525042 36 H 6.153341 5.780612 4.319318 6.397739 6.581119 37 H 7.009287 4.632291 5.934584 5.357811 7.592442 38 H 3.677856 5.671852 5.127317 5.626447 3.140401 39 H 4.690076 7.285652 3.373301 7.430871 4.281886 40 H 5.052408 8.513985 2.162603 9.986605 6.332230 41 H 5.781125 9.439606 2.145292 9.847982 5.544023 42 H 1.081150 6.945825 5.172676 8.202894 3.150063 43 H 7.615152 1.080629 9.825364 2.948837 8.472395 44 H 3.136140 8.483324 6.223777 8.498371 1.081456 45 H 9.006046 2.731114 11.351998 2.165335 9.430527 46 H 7.377061 4.041454 8.868277 2.147004 7.039389 47 H 10.741355 5.070965 13.204127 3.408789 10.785346 48 H 9.438611 5.900822 11.160636 3.409767 8.788915 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809156 6.141693 8.077179 7.520993 8.393964 33 H 5.726949 4.968727 6.830321 6.206155 7.042088 34 H 7.078033 6.518567 8.298454 7.825338 8.634195 35 H 6.239131 4.685575 7.179490 5.872994 7.027569 36 H 7.693901 6.363933 8.753221 7.604954 8.719591 37 H 6.520937 5.546291 7.618137 6.798640 7.744319 38 H 6.947265 5.287065 7.803159 6.362795 7.553241 39 H 8.816967 7.036602 9.704629 8.113017 9.396316 40 H 11.152722 10.249095 12.390752 11.580709 12.592614 41 H 11.227075 9.504557 12.162631 10.585338 11.875636 42 H 9.175532 8.528779 10.292062 9.718025 10.544332 43 H 2.920390 4.323110 4.256625 5.323683 5.300926 44 H 9.611964 8.158283 10.322223 8.977809 10.035280 45 H 1.084930 3.404840 2.130393 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359717 3.254420 0.000000 34 H 9.995486 2.607708 1.779207 0.000000 35 H 8.269377 3.059453 4.260705 4.746758 0.000000 36 H 9.998987 2.497796 4.715415 4.528803 1.776171 37 H 9.053542 2.474964 4.853548 4.877972 1.774253 38 H 8.720697 4.034410 2.598004 3.460425 3.488484 39 H 10.545582 4.314897 4.529922 4.582021 3.542635 40 H 13.950588 4.493969 6.149611 4.651046 6.443966 41 H 13.021033 5.801972 6.602777 6.117936 5.556872 42 H 11.815325 4.914417 3.582833 2.547754 6.843738 43 H 6.635421 5.144820 4.667959 5.394810 5.924298 44 H 11.012727 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841902 5.914061 7.086250 6.709188 46 H 4.597525 5.574542 4.499219 6.023841 3.819708 47 H 2.675550 8.954853 7.709820 9.131274 8.201718 48 H 2.676028 8.049932 6.707702 8.356700 6.084940 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939752 6.139085 6.057678 4.950980 0.000000 41 H 4.517945 6.285417 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358829 4.694183 43 H 6.815409 5.592007 6.667454 8.346792 9.353491 44 H 7.264908 8.338174 3.664634 4.667074 7.150660 45 H 8.008615 6.741259 7.464058 9.318918 11.187826 46 H 5.528004 4.925022 4.392365 6.023729 9.496627 47 H 9.741260 8.536189 8.827669 10.760018 13.291301 48 H 7.847379 7.205728 6.459239 8.091227 11.925067 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610280 0.000000 44 H 5.812580 4.167134 9.292791 0.000000 45 H 11.663417 9.204633 2.256701 10.073707 0.000000 46 H 8.488619 7.991715 4.794795 7.426488 4.297770 47 H 13.212231 11.095406 4.704872 11.240411 2.452715 48 H 10.531449 10.134385 6.345753 8.960363 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798608534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003070 -0.000002098 2 9 0.000000412 -0.000002209 -0.000000468 3 9 -0.000000223 0.000001486 0.000000275 4 8 -0.000000263 0.000001423 0.000000611 5 7 0.000000175 -0.000001016 0.000002996 6 7 0.000000137 -0.000000198 -0.000001455 7 7 -0.000000203 0.000000435 0.000003737 8 7 0.000000068 -0.000000988 0.000005273 9 7 -0.000000301 0.000002240 -0.000000610 10 6 0.000000004 0.000000092 0.000000166 11 6 0.000000069 -0.000000338 -0.000001581 12 6 0.000000181 -0.000001295 0.000001402 13 6 -0.000000043 0.000000467 0.000000189 14 6 -0.000000107 0.000001051 -0.000002742 15 6 0.000000223 -0.000001112 -0.000001620 16 6 0.000000043 -0.000000725 -0.000000097 17 6 -0.000000396 0.000001986 0.000000501 18 6 0.000000210 -0.000001241 -0.000001626 19 6 0.000000105 -0.000000388 -0.000000111 20 6 -0.000000451 0.000002349 0.000000594 21 6 0.000000171 -0.000001701 0.000003971 22 6 0.000000539 -0.000002794 -0.000001993 23 6 -0.000000233 0.000001161 0.000000198 24 6 0.000000100 -0.000000503 -0.000001412 25 6 -0.000000202 0.000000357 0.000005196 26 6 0.000000337 -0.000001369 -0.000001662 27 6 -0.000000128 0.000001110 -0.000000971 28 6 0.000000201 -0.000000629 -0.000001588 29 6 -0.000000173 0.000001789 -0.000000639 30 6 -0.000000062 0.000000941 -0.000001019 31 6 -0.000000595 0.000001522 -0.000000600 32 1 0.000000266 -0.000001287 -0.000001974 33 1 0.000000226 -0.000001438 0.000001409 34 1 0.000000404 -0.000002402 0.000000993 35 1 -0.000000290 0.000002006 -0.000002394 36 1 -0.000000210 0.000001550 -0.000002724 37 1 -0.000000027 0.000000694 -0.000003970 38 1 -0.000000330 0.000001534 0.000001811 39 1 -0.000000524 0.000002911 0.000000783 40 1 0.000000238 -0.000001327 -0.000000387 41 1 -0.000000642 0.000003554 0.000000841 42 1 0.000000429 -0.000002886 0.000003613 43 1 0.000000712 -0.000003763 -0.000002165 44 1 -0.000000359 0.000001221 0.000006074 45 1 0.000000514 -0.000002601 -0.000002034 46 1 -0.000000298 0.000001750 -0.000000711 47 1 0.000000246 -0.000001362 -0.000001668 48 1 -0.000000541 0.000003010 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000037 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -3.50D-11 DEPred=-1.98D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.40809925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15885 0.84115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.384613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716871 2.570084 2 9 0 -3.569144 -1.124043 1.740376 3 9 0 -7.011473 -1.113611 -1.428646 4 8 0 -0.871650 0.275436 -1.264318 5 7 0 -2.122068 2.042589 0.714922 6 7 0 1.547886 -1.021100 0.236554 7 7 0 -1.813700 2.737684 -0.402164 8 7 0 -3.474246 3.765181 0.724585 9 7 0 8.648129 0.957601 -1.666379 10 6 0 -1.559276 -0.214787 -0.140718 11 6 0 -0.888224 -1.566557 0.262686 12 6 0 -1.431729 0.804096 1.016678 13 6 0 -3.037258 -0.461101 -0.474548 14 6 0 -0.806523 -2.523764 -0.929607 15 6 0 0.476515 -1.386714 0.873054 16 6 0 -3.968857 -0.899539 0.467973 17 6 0 -3.518352 -0.256807 -1.770157 18 6 0 2.650207 -0.972064 1.061021 19 6 0 -5.304776 -1.125913 0.179654 20 6 0 -4.850676 -0.470466 -2.111016 21 6 0 -3.113229 2.666950 1.370239 22 6 0 2.403007 -1.318231 2.367227 23 6 0 -5.723122 -0.901923 -1.123827 24 6 0 3.945439 -0.566071 0.496041 25 6 0 -2.654859 3.758620 -0.352620 26 6 0 5.122852 -0.581262 1.259900 27 6 0 4.015304 -0.150104 -0.842152 28 6 0 6.332352 -0.190468 0.709796 29 6 0 5.219917 0.242421 -1.403877 30 6 0 6.388326 0.225271 -0.629187 31 6 0 7.633874 0.628833 -1.201112 32 1 0 -1.530540 -2.010853 1.029103 33 1 0 -0.372758 1.027416 1.169508 34 1 0 -1.852052 0.410582 1.942024 35 1 0 -0.151250 -2.114467 -1.699831 36 1 0 -1.797563 -2.688153 -1.360238 37 1 0 -0.407130 -3.488995 -0.607507 38 1 0 -1.065083 1.231404 -1.326228 39 1 0 -2.813439 0.072259 -2.525211 40 1 0 -5.990430 -1.464576 0.947119 41 1 0 -5.210733 -0.308485 -3.120716 42 1 0 -3.527651 2.296582 2.297584 43 1 0 3.086168 -1.357575 3.203590 44 1 0 -2.668031 4.520419 -1.120107 45 1 0 5.101854 -0.905949 2.294892 46 1 0 3.106817 -0.138584 -1.433620 47 1 0 7.236287 -0.207048 1.309225 48 1 0 5.262412 0.563552 -2.439269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081767 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334424 8.720326 3.128543 4.804539 7 N 5.937192 4.752367 6.550037 2.773704 1.351343 8 N 7.162655 4.994532 6.399297 4.786185 2.189932 9 N 9.353058 12.853053 15.797771 9.552653 11.083543 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678125 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089023 6.382709 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400787 5.655309 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836207 6.109231 4.205343 1.342262 22 C 1.712383 6.008098 10.152978 5.143080 5.873800 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637320 11.138139 5.197244 6.608150 25 C 7.079319 5.390449 6.623938 4.017910 2.090042 26 C 4.703975 8.722171 12.439997 6.560462 7.724665 27 C 4.975926 8.071050 11.084319 4.923578 6.700725 28 C 6.078850 9.998664 13.545583 7.484106 8.744357 29 C 6.293703 9.434042 12.306354 6.093255 7.850774 30 C 6.767359 10.324083 13.490232 7.287878 8.805457 31 C 8.192128 11.714629 14.750392 8.513097 10.042325 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279249 3.895067 7.443584 2.595742 2.072996 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938149 2.533827 5.195793 36 H 4.783437 3.898557 5.446900 3.106344 5.176052 37 H 3.817935 4.593897 7.066404 3.849431 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465960 6.136060 4.881241 2.131899 43 H 2.446991 6.818263 11.112133 6.188154 6.699277 44 H 8.012785 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691447 12.674405 7.053112 7.960855 46 H 4.906616 7.457468 10.165161 4.003533 6.059289 47 H 6.777927 10.852839 14.536728 8.520244 9.643281 48 H 7.117243 9.915331 12.429098 6.252218 8.164987 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687226 12.670879 0.000000 10 C 3.232172 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580229 2.428534 3.609047 10.431965 1.547241 13 C 4.673630 3.425575 4.414787 11.831375 1.535104 14 C 3.026743 5.382884 7.028793 10.102137 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930304 2.577881 17 C 5.502528 3.707320 4.733083 12.227380 2.548493 18 C 1.377410 5.985784 7.750071 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227874 3.868017 20 C 6.837828 4.736626 5.279764 13.581414 3.844575 21 C 6.050864 2.198907 1.324127 12.266721 3.605852 22 C 2.315013 6.473067 7.942384 7.775020 4.817372 23 C 7.398135 5.389908 5.500539 14.501208 4.333159 24 C 2.454107 6.699945 8.594399 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718754 4.127126 26 C 3.744472 7.867250 9.648224 4.833093 6.837168 27 C 2.830263 6.519985 8.595201 4.834193 5.618909 28 C 4.879039 8.727468 10.574344 3.510996 7.937365 29 C 4.215603 7.530042 9.619182 3.511841 6.911011 30 C 5.072752 8.581200 10.565699 2.592061 7.974750 31 C 6.467488 9.712993 11.701936 1.163303 9.292478 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456401 2.160460 34 H 4.064225 3.303346 3.920077 11.116366 2.194224 35 H 2.798589 5.290656 7.175678 9.320289 2.832340 36 H 4.064584 5.509798 6.985934 11.067868 2.767950 37 H 3.259606 6.386872 7.987787 10.143526 3.502252 38 H 3.787305 1.919167 4.053385 9.723022 1.934201 39 H 5.276736 3.551238 4.963417 11.527747 2.709451 40 H 7.584707 6.076563 5.807845 15.066012 4.730802 41 H 7.580108 5.311262 5.864852 13.992359 4.714054 42 H 6.404369 3.228132 2.152663 12.874606 4.015818 43 H 3.358992 7.333575 8.684879 7.746744 5.836995 44 H 7.093865 2.103204 2.150176 11.876344 4.960919 45 H 4.108613 8.268921 9.891148 5.633876 7.126047 46 H 2.449200 5.792090 7.950322 5.653489 4.842502 47 H 5.845614 9.669673 11.438353 3.493412 8.914276 48 H 4.844466 7.677761 9.828001 3.495098 7.240482 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451843 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174394 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573361 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172380 6.703798 8.343270 6.612469 4.731475 27 C 5.222221 5.834031 7.068980 5.375121 4.122398 28 C 7.364120 7.833537 9.448043 7.687357 5.979004 29 C 6.584772 7.100631 8.339037 6.647909 5.508027 30 C 7.546806 8.012314 9.451807 7.708003 6.309100 31 C 8.921244 9.334584 10.751228 9.014038 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763580 3.871651 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394950 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948575 5.465053 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359819 6.873557 8.608881 6.922690 4.862769 46 H 4.569126 5.243186 6.226837 4.610568 3.714440 47 H 8.303686 8.731695 10.430346 8.664083 6.875782 48 H 7.047570 7.537437 8.590376 6.974422 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309822 6.823139 4.539403 4.998123 22 C 6.662066 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806374 1.470258 9.272540 9.174831 25 C 4.909013 4.344961 7.247169 5.582476 5.079246 26 C 9.131682 9.162801 2.511226 10.497571 10.528372 27 C 8.125571 7.591347 2.482171 9.426567 8.962045 28 C 10.328416 10.158295 3.780536 11.686696 11.536703 29 C 9.446770 8.760179 3.762194 10.730753 10.120528 30 C 10.475696 9.983812 4.273635 11.798668 11.357598 31 C 11.821384 11.201800 5.702372 13.129901 12.565841 32 H 2.737750 3.855376 4.307986 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791473 4.169901 5.118118 35 H 4.555167 3.846195 4.095796 5.573914 4.995639 36 H 3.354999 3.006757 5.346972 4.136714 3.847506 37 H 4.532973 4.634490 4.297235 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709087 4.802749 7.097821 4.399690 5.370541 43 H 7.580685 8.340836 2.220199 8.922208 9.592992 44 H 5.795696 4.895662 7.950367 6.365758 5.536676 45 H 9.252863 9.552694 2.745430 10.621702 10.892866 46 H 7.366157 6.634765 2.669534 8.621622 7.993166 47 H 11.257997 11.186927 4.656070 12.625312 12.564319 48 H 9.788208 8.844350 4.629661 11.017191 10.171110 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076294 8.854081 0.000000 24 C 7.812902 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632908 7.936442 0.000000 26 C 8.854157 3.027681 11.109461 1.403571 9.051385 27 C 7.977872 3.776789 9.771464 1.403093 7.746537 28 C 9.890401 4.411200 12.214860 2.425722 9.873904 29 C 9.111278 4.959017 11.006273 2.426446 8.687973 30 C 10.011945 5.219547 12.173841 2.803580 9.712890 31 C 11.236814 6.624656 13.444646 4.232337 10.787656 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651836 3.870960 34 H 2.647395 4.612496 5.109530 6.054388 4.137541 35 H 6.407854 4.868181 5.731299 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632292 5.934585 5.357813 7.592442 38 H 3.677857 5.671852 5.127317 5.626448 3.140401 39 H 4.690076 7.285652 3.373301 7.430872 4.281886 40 H 5.052407 8.513983 2.162603 9.986605 6.332229 41 H 5.781126 9.439606 2.145292 9.847983 5.544023 42 H 1.081150 6.945821 5.172676 8.202890 3.150063 43 H 7.615150 1.080629 9.825363 2.948838 8.472395 44 H 3.136140 8.483323 6.223776 8.498370 1.081456 45 H 9.006008 2.731113 11.351993 2.165336 9.430488 46 H 7.377101 4.041455 8.868285 2.147004 7.039436 47 H 10.741325 5.070965 13.204123 3.408789 10.785314 48 H 9.438644 5.900823 11.160643 3.409767 8.788955 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077180 7.520991 8.393964 33 H 5.726931 4.968743 6.830306 6.206169 7.042087 34 H 7.078018 6.518579 8.298441 7.825348 8.634194 35 H 6.239141 4.685564 7.179497 5.872984 7.027568 36 H 7.693910 6.363924 8.753228 7.604945 8.719590 37 H 6.520952 5.546275 7.618149 6.798627 7.744318 38 H 6.947255 5.287081 7.803151 6.362809 7.553243 39 H 8.816965 7.036609 9.704628 8.113024 9.396319 40 H 11.152718 10.249099 12.390748 11.580712 12.592614 41 H 11.227074 9.504562 12.162631 10.585344 11.875639 42 H 9.175510 8.528797 10.292043 9.718041 10.544331 43 H 2.920389 4.323113 4.256625 5.323685 5.300927 44 H 9.611942 8.158309 10.322204 8.977834 10.035283 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359716 3.254420 0.000000 34 H 9.995485 2.607708 1.779207 0.000000 35 H 8.269375 3.059453 4.260704 4.746757 0.000000 36 H 9.998985 2.497796 4.715415 4.528804 1.776171 37 H 9.053541 2.474964 4.853548 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314896 4.529922 4.582021 3.542636 40 H 13.950588 4.493969 6.149612 4.651046 6.443968 41 H 13.021036 5.801972 6.602777 6.117936 5.556874 42 H 11.815324 4.914417 3.582833 2.547754 6.843738 43 H 6.635423 5.144820 4.667959 5.394807 5.924298 44 H 11.012731 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841907 5.914030 7.086224 6.709205 46 H 4.597525 5.574538 4.499252 6.023864 3.819683 47 H 2.675550 8.954856 7.709797 9.131254 8.201730 48 H 2.676028 8.049929 6.707725 8.356717 6.084923 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358829 4.694182 43 H 6.815409 5.592007 6.667455 8.346793 9.353489 44 H 7.264908 8.338174 3.664634 4.667074 7.150659 45 H 8.008631 6.741287 7.464041 9.318913 11.187820 46 H 5.527985 4.924991 4.392397 6.023741 9.496635 47 H 9.741271 8.536208 8.827656 10.760014 13.291295 48 H 7.847364 7.205705 6.459263 8.091238 11.925073 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812580 4.167134 9.292792 0.000000 45 H 11.663414 9.204594 2.256697 10.073668 0.000000 46 H 8.488628 7.991751 4.794798 7.426538 4.297770 47 H 13.212229 11.095376 4.704871 11.240378 2.452714 48 H 10.531457 10.134415 6.345756 8.960408 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798446969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000594 -0.000003064 -0.000002139 2 9 0.000000401 -0.000002205 -0.000000489 3 9 -0.000000275 0.000001476 0.000000258 4 8 -0.000000288 0.000001470 0.000000620 5 7 0.000000107 -0.000000930 0.000002980 6 7 0.000000094 -0.000000253 -0.000001454 7 7 -0.000000192 0.000000360 0.000003809 8 7 0.000000027 -0.000000949 0.000005323 9 7 -0.000000363 0.000002220 -0.000000582 10 6 -0.000000029 0.000000084 0.000000196 11 6 0.000000092 -0.000000341 -0.000001564 12 6 0.000000180 -0.000001249 0.000001382 13 6 -0.000000102 0.000000451 0.000000169 14 6 -0.000000119 0.000001057 -0.000002736 15 6 0.000000191 -0.000001089 -0.000001614 16 6 0.000000126 -0.000000698 -0.000000145 17 6 -0.000000333 0.000001985 0.000000586 18 6 0.000000265 -0.000001216 -0.000001600 19 6 0.000000102 -0.000000393 -0.000000092 20 6 -0.000000435 0.000002357 0.000000561 21 6 0.000000267 -0.000001822 0.000003951 22 6 0.000000544 -0.000002791 -0.000001977 23 6 -0.000000216 0.000001155 0.000000226 24 6 0.000000125 -0.000000501 -0.000001416 25 6 -0.000000168 0.000000338 0.000005134 26 6 0.000000289 -0.000001383 -0.000001680 27 6 -0.000000161 0.000001101 -0.000000915 28 6 0.000000167 -0.000000695 -0.000001456 29 6 -0.000000311 0.000001804 -0.000000705 30 6 -0.000000146 0.000000907 -0.000000966 31 6 -0.000000293 0.000001621 -0.000000740 32 1 0.000000285 -0.000001295 -0.000001982 33 1 0.000000206 -0.000001435 0.000001412 34 1 0.000000410 -0.000002397 0.000000978 35 1 -0.000000294 0.000002002 -0.000002392 36 1 -0.000000206 0.000001548 -0.000002727 37 1 -0.000000025 0.000000688 -0.000003976 38 1 -0.000000301 0.000001524 0.000001795 39 1 -0.000000538 0.000002907 0.000000784 40 1 0.000000236 -0.000001330 -0.000000384 41 1 -0.000000651 0.000003553 0.000000833 42 1 0.000000414 -0.000002871 0.000003601 43 1 0.000000717 -0.000003762 -0.000002167 44 1 -0.000000366 0.000001239 0.000006067 45 1 0.000000515 -0.000002622 -0.000002049 46 1 -0.000000294 0.000001779 -0.000000713 47 1 0.000000281 -0.000001380 -0.000001675 48 1 -0.000000525 0.000003043 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000010 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= 9.09D-13 DEPred=-1.38D-11 R=-6.57D-02 Trust test=-6.57D-02 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.02617165D-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: 0.89220 0.10780 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 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 -0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 0.00000 -0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 -0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 -0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 0.00000 2.04881 A49 2.11058 0.00000 -0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 -0.00000 -0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 -0.00000 0.00000 0.00000 2.09519 A54 1.92737 -0.00000 -0.00000 0.00000 0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 -0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 -0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 0.00000 -0.00000 0.00000 -0.00000 2.10154 A71 2.07174 -0.00000 0.00000 -0.00000 0.00000 2.07174 A72 2.11042 0.00000 -0.00000 0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 -0.00000 -0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 -0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 -0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D10 -0.98309 0.00000 -0.00000 0.00000 0.00000 -0.98309 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12112 D13 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 D14 -2.07224 -0.00000 0.00000 0.00000 0.00000 -2.07224 D15 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D16 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 -0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 -0.00000 -0.00000 -0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11940 0.00000 0.00000 -0.00000 0.00000 -3.11940 D22 0.00416 0.00000 -0.00000 0.00000 0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00574 -0.00000 0.00000 -0.00000 -0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D28 -0.00811 0.00000 -0.00000 0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 -0.00000 0.00000 0.00000 -0.92028 D31 1.24953 -0.00000 -0.00000 0.00000 0.00000 1.24953 D32 -2.98549 0.00000 -0.00000 0.00000 0.00000 -2.98549 D33 -2.99048 0.00000 -0.00000 0.00000 0.00000 -2.99048 D34 -0.82067 0.00000 -0.00000 0.00000 0.00000 -0.82067 D35 1.22749 0.00000 -0.00000 0.00000 0.00000 1.22749 D36 1.17589 0.00000 -0.00000 0.00000 0.00000 1.17589 D37 -2.93748 -0.00000 -0.00000 0.00000 0.00000 -2.93748 D38 -0.88932 -0.00000 -0.00000 0.00000 0.00000 -0.88932 D39 1.15858 -0.00000 -0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 -0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 0.00000 -0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 -0.00000 -0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 -0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 -0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 -0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 -0.00000 -0.00000 0.00000 0.00000 -3.09718 D49 0.04999 -0.00000 -0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 -0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 -0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 -0.00000 -0.00000 0.00000 0.00000 -0.98670 D53 2.16047 -0.00000 -0.00000 0.00000 0.00000 2.16047 D54 1.12735 0.00000 -0.00000 0.00000 0.00000 1.12735 D55 -0.97559 0.00000 -0.00000 0.00000 0.00000 -0.97559 D56 -3.06400 0.00000 -0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 -0.00000 -0.00000 0.00000 0.00000 -1.07174 D58 3.10850 -0.00000 -0.00000 0.00000 0.00000 3.10850 D59 1.02009 -0.00000 -0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 -0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 -0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 -0.00000 0.00000 0.00000 -1.02602 D63 1.93368 0.00000 0.00000 0.00000 0.00000 1.93368 D64 -1.23942 0.00000 -0.00000 0.00000 0.00000 -1.23942 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16756 D66 0.94253 0.00000 -0.00000 0.00000 0.00000 0.94253 D67 -0.10430 0.00000 0.00000 0.00000 0.00000 -0.10430 D68 3.00578 0.00000 -0.00000 0.00000 0.00000 3.00579 D69 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 -0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 -0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 -0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 -0.00000 -0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D88 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D89 -3.06623 0.00000 0.00000 -0.00000 0.00000 -3.06623 D90 0.07591 0.00000 0.00000 -0.00000 0.00000 0.07591 D91 0.07840 0.00000 0.00000 0.00000 0.00000 0.07840 D92 -3.06265 0.00000 0.00000 0.00000 0.00000 -3.06264 D93 -3.14150 -0.00000 -0.00000 0.00000 -0.00000 -3.14150 D94 0.00169 0.00000 -0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 0.00000 -0.00000 0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13252 0.00000 0.00000 -0.00000 0.00000 -3.13252 D105 3.13841 -0.00000 -0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 -0.00000 0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 0.00000 -0.00000 0.00000 -0.00000 3.13420 D112 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.917426D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716877 2.570083 2 9 0 -3.569143 -1.124040 1.740378 3 9 0 -7.011475 -1.113609 -1.428641 4 8 0 -0.871650 0.275431 -1.264320 5 7 0 -2.122064 2.042589 0.714918 6 7 0 1.547885 -1.021102 0.236555 7 7 0 -1.813697 2.737682 -0.402170 8 7 0 -3.474239 3.765184 0.724581 9 7 0 8.648125 0.957612 -1.666375 10 6 0 -1.559276 -0.214789 -0.140719 11 6 0 -0.888225 -1.566559 0.262685 12 6 0 -1.431727 0.804095 1.016675 13 6 0 -3.037259 -0.461102 -0.474548 14 6 0 -0.806524 -2.523767 -0.929607 15 6 0 0.476514 -1.386717 0.873054 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518354 -0.256810 -1.770156 18 6 0 2.650206 -0.972066 1.061021 19 6 0 -5.304776 -1.125911 0.179657 20 6 0 -4.850678 -0.470467 -2.111014 21 6 0 -3.113223 2.666953 1.370236 22 6 0 2.403007 -1.318237 2.367227 23 6 0 -5.723123 -0.901922 -1.123824 24 6 0 3.945438 -0.566071 0.496042 25 6 0 -2.654854 3.758619 -0.352626 26 6 0 5.122852 -0.581267 1.259899 27 6 0 4.015301 -0.150097 -0.842149 28 6 0 6.332352 -0.190470 0.709797 29 6 0 5.219914 0.242431 -1.403873 30 6 0 6.388324 0.225277 -0.629185 31 6 0 7.633871 0.628841 -1.201108 32 1 0 -1.530542 -2.010854 1.029103 33 1 0 -0.372755 1.027414 1.169504 34 1 0 -1.852049 0.410583 1.942022 35 1 0 -0.151251 -2.114471 -1.699830 36 1 0 -1.797564 -2.688155 -1.360238 37 1 0 -0.407132 -3.488998 -0.607506 38 1 0 -1.065082 1.231400 -1.326232 39 1 0 -2.813441 0.072255 -2.525211 40 1 0 -5.990430 -1.464571 0.947123 41 1 0 -5.210736 -0.308487 -3.120714 42 1 0 -3.527644 2.296587 2.297582 43 1 0 3.086168 -1.357582 3.203589 44 1 0 -2.668026 4.520417 -1.120114 45 1 0 5.101854 -0.905960 2.294890 46 1 0 3.106814 -0.138574 -1.433616 47 1 0 7.236287 -0.207054 1.309224 48 1 0 5.262408 0.563567 -2.439264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081770 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334422 8.720326 3.128542 4.804535 7 N 5.937196 4.752367 6.550036 2.773704 1.351343 8 N 7.162658 4.994533 6.399299 4.786185 2.189932 9 N 9.353058 12.853049 15.797771 9.552651 11.083533 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089024 6.382711 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024674 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258188 9.978303 4.400788 5.655306 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965120 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143082 5.873801 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637318 11.138139 5.197243 6.608146 25 C 7.079322 5.390449 6.623939 4.017910 2.090042 26 C 4.703975 8.722169 12.439997 6.560463 7.724663 27 C 4.975926 8.071047 11.084319 4.923576 6.700715 28 C 6.078850 9.998662 13.545583 7.484106 8.744353 29 C 6.293703 9.434038 12.306354 6.093252 7.850763 30 C 6.767359 10.324080 13.490232 7.287876 8.805449 31 C 8.192128 11.714626 14.750392 8.513095 10.042316 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279253 3.895067 7.443584 2.595742 2.072995 34 H 3.419296 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949542 6.938151 2.533826 5.195792 36 H 4.783436 3.898559 5.446902 3.106342 5.176052 37 H 3.817932 4.593897 7.066405 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872054 3.465962 6.136062 4.881242 2.131899 43 H 2.446991 6.818262 11.112132 6.188156 6.699278 44 H 8.012789 6.391738 7.120603 4.611688 3.131302 45 H 4.435236 8.691446 12.674405 7.053114 7.960857 46 H 4.906616 7.457465 10.165161 4.003528 6.059276 47 H 6.777927 10.852837 14.536728 8.520244 9.643278 48 H 7.117243 9.915327 12.429098 6.252214 8.164973 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687217 12.670866 0.000000 10 C 3.232171 2.974924 4.500668 10.387165 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580226 2.428534 3.609047 10.431958 1.547241 13 C 4.673629 3.425574 4.414788 11.831373 1.535104 14 C 3.026745 5.382883 7.028794 10.102140 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522932 4.316390 4.697884 12.930301 2.577881 17 C 5.502528 3.707319 4.733084 12.227379 2.548493 18 C 1.377410 5.985782 7.750068 6.865667 4.442678 19 C 6.853699 5.239609 5.250773 14.227873 3.868017 20 C 6.837828 4.736625 5.279766 13.581414 3.844575 21 C 6.050860 2.198907 1.324127 12.266710 3.605853 22 C 2.315013 6.473069 7.942384 7.775020 4.817372 23 C 7.398135 5.389908 5.500541 14.501207 4.333159 24 C 2.454107 6.699941 8.594394 5.395639 5.552543 25 C 6.391860 1.323749 1.353444 11.718742 4.127126 26 C 3.744472 7.867249 9.648221 4.833092 6.837168 27 C 2.830264 6.519975 8.595189 4.834193 5.618906 28 C 4.879039 8.727466 10.574338 3.510996 7.937365 29 C 4.215603 7.530031 9.619168 3.511841 6.911007 30 C 5.072752 8.581193 10.565688 2.592061 7.974748 31 C 6.467488 9.712984 11.701924 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958998 2.733402 4.160834 9.456392 2.160460 34 H 4.064221 3.303346 3.920077 11.116359 2.194224 35 H 2.798591 5.290655 7.175678 9.320292 2.832340 36 H 4.064585 5.509796 6.985935 11.067871 2.767950 37 H 3.259608 6.386871 7.987787 10.143532 3.502252 38 H 3.787304 1.919166 4.053385 9.723017 1.934201 39 H 5.276737 3.551238 4.963418 11.527747 2.709451 40 H 7.584707 6.076563 5.807846 15.066010 4.730802 41 H 7.580108 5.311261 5.864854 13.992360 4.714054 42 H 6.404365 3.228132 2.152663 12.874594 4.015818 43 H 3.358992 7.333578 8.684880 7.746743 5.836996 44 H 7.093862 2.103204 2.150176 11.876332 4.960919 45 H 4.108612 8.268924 9.891149 5.633876 7.126048 46 H 2.449201 5.792077 7.950308 5.653489 4.842498 47 H 5.845614 9.669672 11.438349 3.493412 8.914276 48 H 4.844466 7.677746 9.827983 3.495098 7.240478 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451841 5.913231 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839291 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586226 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941632 5.573357 7.050611 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172380 6.703796 8.343269 6.612469 4.731475 27 C 5.222222 5.834023 7.068979 5.375125 4.122398 28 C 7.364120 7.833533 9.448043 7.687358 5.979004 29 C 6.584772 7.100623 8.339035 6.647913 5.508027 30 C 7.546806 8.012308 9.451806 7.708005 6.309100 31 C 8.921244 9.334578 10.751227 9.014040 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148917 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940816 6.407422 5.623992 43 H 4.948575 5.465054 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359819 6.873558 8.608882 6.922689 4.862768 46 H 4.569127 5.243176 6.226834 4.610574 3.714440 47 H 8.303685 8.731693 10.430346 8.664083 6.875782 48 H 7.047571 7.537427 8.590374 6.974427 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824828 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777041 4.309823 6.823136 4.539405 4.998125 22 C 6.662065 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806374 1.470258 9.272539 9.174831 25 C 4.909013 4.344962 7.247167 5.582477 5.079247 26 C 9.131681 9.162802 2.511226 10.497570 10.528372 27 C 8.125569 7.591347 2.482171 9.426566 8.962045 28 C 10.328415 10.158295 3.780536 11.686695 11.536703 29 C 9.446768 8.760178 3.762194 10.730751 10.120528 30 C 10.475694 9.983811 4.273634 11.798666 11.357598 31 C 11.821382 11.201799 5.702372 13.129899 12.565841 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626014 5.471877 5.749543 34 H 2.893114 4.123379 4.791470 4.169901 5.118118 35 H 4.555168 3.846197 4.095796 5.573916 4.995641 36 H 3.355000 3.006757 5.346972 4.136716 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709090 4.802751 7.097817 4.399693 5.370543 43 H 7.580684 8.340836 2.220199 8.922207 9.592993 44 H 5.795696 4.895662 7.950365 6.365758 5.536676 45 H 9.252862 9.552695 2.745430 10.621701 10.892866 46 H 7.366154 6.634763 2.669534 8.621620 7.993165 47 H 11.257996 11.186928 4.656070 12.625311 12.564320 48 H 9.788205 8.844348 4.629661 11.017189 10.171110 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076295 8.854081 0.000000 24 C 7.812896 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632909 7.936437 0.000000 26 C 8.854153 3.027681 11.109461 1.403571 9.051384 27 C 7.977861 3.776789 9.771463 1.403093 7.746526 28 C 9.890395 4.411200 12.214860 2.425722 9.873900 29 C 9.111265 4.959016 11.006272 2.426446 8.687961 30 C 10.011936 5.219547 12.173841 2.803580 9.712881 31 C 11.236803 6.624656 13.444646 4.232337 10.787645 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826417 6.132547 4.651831 3.870960 34 H 2.647395 4.612496 5.109530 6.054384 4.137541 35 H 6.407854 4.868180 5.731301 4.899210 6.525042 36 H 6.153342 5.780612 4.319321 6.397741 6.581119 37 H 7.009288 4.632291 5.934586 5.357815 7.592441 38 H 3.677857 5.671854 5.127317 5.626446 3.140401 39 H 4.690078 7.285653 3.373301 7.430873 4.281887 40 H 5.052409 8.513982 2.162603 9.986603 6.332230 41 H 5.781127 9.439607 2.145292 9.847984 5.544024 42 H 1.081150 6.945820 5.172679 8.202884 3.150063 43 H 7.615150 1.080629 9.825362 2.948838 8.472397 44 H 3.136140 8.483324 6.223776 8.498366 1.081456 45 H 9.006008 2.731114 11.351993 2.165336 9.430490 46 H 7.377088 4.041455 8.868284 2.147004 7.039422 47 H 10.741321 5.070965 13.204123 3.408789 10.785312 48 H 9.438628 5.900823 11.160642 3.409767 8.788939 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141691 8.077181 7.520992 8.393964 33 H 5.726929 4.968734 6.830302 6.206159 7.042080 34 H 7.078015 6.518571 8.298437 7.825340 8.634187 35 H 6.239140 4.685568 7.179498 5.872988 7.027570 36 H 7.693910 6.363927 8.753228 7.604948 8.719592 37 H 6.520952 5.546281 7.618150 6.798633 7.744323 38 H 6.947256 5.287076 7.803150 6.362803 7.553239 39 H 8.816966 7.036609 9.704629 8.113023 9.396319 40 H 11.152716 10.249098 12.390747 11.580710 12.592612 41 H 11.227075 9.504563 12.162632 10.585344 11.875640 42 H 9.175506 8.528786 10.292037 9.718029 10.544321 43 H 2.920389 4.323112 4.256625 5.323685 5.300927 44 H 9.611941 8.158298 10.322200 8.977821 10.035274 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359708 3.254421 0.000000 34 H 9.995478 2.607709 1.779207 0.000000 35 H 8.269378 3.059453 4.260702 4.746757 0.000000 36 H 9.998988 2.497796 4.715414 4.528805 1.776171 37 H 9.053546 2.474964 4.853547 4.877972 1.774253 38 H 8.720695 4.034410 2.598004 3.460426 3.488483 39 H 10.545585 4.314895 4.529922 4.582021 3.542637 40 H 13.950586 4.493968 6.149612 4.651046 6.443970 41 H 13.021037 5.801971 6.602777 6.117936 5.556876 42 H 11.815313 4.914418 3.582832 2.547754 6.843739 43 H 6.635423 5.144819 4.667961 5.394807 5.924297 44 H 11.012720 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841906 5.914032 7.086224 6.709203 46 H 4.597525 5.574539 4.499240 6.023855 3.819689 47 H 2.675549 8.954856 7.709795 9.131251 8.201730 48 H 2.676028 8.049930 6.707713 8.356708 6.084928 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420318 7.186802 4.508976 5.358831 4.694185 43 H 6.815408 5.592006 6.667458 8.346794 9.353487 44 H 7.264907 8.338173 3.664634 4.667074 7.150659 45 H 8.008630 6.741285 7.464043 9.318915 11.187819 46 H 5.527990 4.924999 4.392388 6.023740 9.496633 47 H 9.741271 8.536209 8.827656 10.760016 13.291294 48 H 7.847369 7.205714 6.459255 8.091237 11.925071 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812580 4.167134 9.292794 0.000000 45 H 11.663415 9.204594 2.256698 10.073671 0.000000 46 H 8.488628 7.991738 4.794797 7.426523 4.297770 47 H 13.212230 11.095371 4.704871 11.240377 2.452714 48 H 10.531457 10.134400 6.345756 8.960390 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799496518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2471 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2438 721. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000608 -0.000003056 -0.000002176 2 9 0.000000381 -0.000002203 -0.000000531 3 9 -0.000000332 0.000001467 0.000000237 4 8 -0.000000292 0.000001504 0.000000634 5 7 0.000000091 -0.000000829 0.000002867 6 7 -0.000000016 -0.000000285 -0.000001472 7 7 -0.000000237 0.000000293 0.000004003 8 7 -0.000000085 -0.000000844 0.000005346 9 7 -0.000000366 0.000002214 -0.000000580 10 6 -0.000000080 0.000000099 0.000000211 11 6 0.000000140 -0.000000355 -0.000001537 12 6 0.000000158 -0.000001187 0.000001373 13 6 -0.000000169 0.000000424 0.000000157 14 6 -0.000000128 0.000001058 -0.000002736 15 6 0.000000167 -0.000001072 -0.000001623 16 6 0.000000237 -0.000000663 -0.000000181 17 6 -0.000000274 0.000001983 0.000000672 18 6 0.000000352 -0.000001213 -0.000001547 19 6 0.000000103 -0.000000406 -0.000000058 20 6 -0.000000401 0.000002374 0.000000519 21 6 0.000000415 -0.000002006 0.000003947 22 6 0.000000514 -0.000002789 -0.000001948 23 6 -0.000000209 0.000001148 0.000000246 24 6 0.000000125 -0.000000497 -0.000001427 25 6 -0.000000080 0.000000299 0.000005039 26 6 0.000000309 -0.000001371 -0.000001663 27 6 -0.000000159 0.000001097 -0.000000939 28 6 0.000000153 -0.000000678 -0.000001482 29 6 -0.000000283 0.000001793 -0.000000694 30 6 -0.000000125 0.000000908 -0.000000970 31 6 -0.000000312 0.000001619 -0.000000737 32 1 0.000000302 -0.000001297 -0.000001994 33 1 0.000000190 -0.000001448 0.000001415 34 1 0.000000422 -0.000002390 0.000000962 35 1 -0.000000298 0.000001995 -0.000002390 36 1 -0.000000196 0.000001545 -0.000002726 37 1 -0.000000024 0.000000685 -0.000003983 38 1 -0.000000295 0.000001494 0.000001786 39 1 -0.000000557 0.000002909 0.000000786 40 1 0.000000230 -0.000001335 -0.000000378 41 1 -0.000000661 0.000003553 0.000000828 42 1 0.000000392 -0.000002851 0.000003606 43 1 0.000000728 -0.000003761 -0.000002165 44 1 -0.000000382 0.000001268 0.000006066 45 1 0.000000505 -0.000002614 -0.000002045 46 1 -0.000000304 0.000001770 -0.000000720 47 1 0.000000274 -0.000001375 -0.000001668 48 1 -0.000000530 0.000003029 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000030 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 Trust test= 0.00D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-9.32870527D-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= 5.38259588D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 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-3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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=-9.552790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716869 2.570076 2 9 0 -3.569145 -1.124061 1.740366 3 9 0 -7.011470 -1.113607 -1.428661 4 8 0 -0.871650 0.275454 -1.264309 5 7 0 -2.122076 2.042586 0.714945 6 7 0 1.547889 -1.021098 0.236549 7 7 0 -1.813708 2.737693 -0.402133 8 7 0 -3.474262 3.765172 0.724621 9 7 0 8.648139 0.957566 -1.666391 10 6 0 -1.559278 -0.214781 -0.140715 11 6 0 -0.888222 -1.566553 0.262676 12 6 0 -1.431735 0.804092 1.016690 13 6 0 -3.037258 -0.461096 -0.474550 14 6 0 -0.806518 -2.523749 -0.929625 15 6 0 0.476516 -1.386712 0.873046 16 6 0 -3.968857 -0.899545 0.467965 17 6 0 -3.518351 -0.256790 -1.770157 18 6 0 2.650208 -0.972060 1.061016 19 6 0 -5.304775 -1.125921 0.179642 20 6 0 -4.850674 -0.470449 -2.111021 21 6 0 -3.113242 2.666936 1.370265 22 6 0 2.403006 -1.318229 2.367223 23 6 0 -5.723120 -0.901918 -1.123838 24 6 0 3.945442 -0.566071 0.496037 25 6 0 -2.654871 3.758625 -0.352581 26 6 0 5.122840 -0.581180 1.259922 27 6 0 4.015324 -0.150192 -0.842182 28 6 0 6.332342 -0.190394 0.709816 29 6 0 5.219939 0.242324 -1.403910 30 6 0 6.388333 0.225254 -0.629195 31 6 0 7.633883 0.628805 -1.201122 32 1 0 -1.530537 -2.010857 1.029089 33 1 0 -0.372764 1.027413 1.169524 34 1 0 -1.852057 0.410568 1.942033 35 1 0 -0.151247 -2.114443 -1.699845 36 1 0 -1.797558 -2.688137 -1.360257 37 1 0 -0.407122 -3.488982 -0.607533 38 1 0 -1.065086 1.231423 -1.326212 39 1 0 -2.813438 0.072287 -2.525207 40 1 0 -5.990429 -1.464593 0.947103 41 1 0 -5.210730 -0.308458 -3.120720 42 1 0 -3.527666 2.296557 2.297605 43 1 0 3.086167 -1.357580 3.203585 44 1 0 -2.668044 4.520432 -1.120061 45 1 0 5.101828 -0.905788 2.294938 46 1 0 3.106849 -0.138734 -1.433669 47 1 0 7.236264 -0.206910 1.309265 48 1 0 5.262447 0.563384 -2.439323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615393 4.273546 6.297133 0.000000 5 N 5.081756 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334426 8.720327 3.128545 4.804546 7 N 5.937181 4.752368 6.550038 2.773706 1.351343 8 N 7.162645 4.994531 6.399293 4.786185 2.189932 9 N 9.353060 12.853062 15.797773 9.552661 11.083572 10 C 3.864939 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678116 2.968165 6.386764 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914325 4.089020 6.382708 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024671 4.305550 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260103 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258192 9.978304 4.400786 5.655312 19 C 6.536403 2.334154 2.345122 4.868412 4.522782 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965106 3.836206 6.109228 4.205342 1.342262 22 C 1.712383 6.008098 10.152978 5.143075 5.873795 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637324 11.138141 5.197246 6.608160 25 C 7.079308 5.390450 6.623937 4.017910 2.090042 26 C 4.703976 8.722164 12.439993 6.560448 7.724632 27 C 4.975928 8.071069 11.084328 4.923605 6.700791 28 C 6.078851 9.998661 13.545579 7.484096 8.744336 29 C 6.293704 9.434059 12.306361 6.093279 7.850839 30 C 6.767361 10.324091 13.490234 7.287884 8.805480 31 C 8.192129 11.714637 14.750394 8.513104 10.042351 32 H 2.768077 2.334147 6.073402 3.304698 4.108406 33 H 3.279237 3.895068 7.443584 2.595741 2.072995 34 H 3.419284 2.311741 6.348561 3.355605 2.059644 35 H 4.382086 4.949539 6.938146 2.533827 5.195793 36 H 4.783440 3.898553 5.446899 3.106345 5.176052 37 H 3.817942 4.593895 7.066404 3.849431 5.940391 38 H 5.212321 4.606790 6.392898 0.977305 2.437527 39 H 6.470054 4.494158 4.498025 2.324151 3.854691 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872041 3.465958 6.136054 4.881240 2.131899 43 H 2.446990 6.818264 11.112133 6.188150 6.699272 44 H 8.012774 6.391739 7.120603 4.611689 3.131302 45 H 4.435238 8.691431 12.674398 7.053086 7.960784 46 H 4.906617 7.457497 10.165175 4.003585 6.059402 47 H 6.777928 10.852828 14.536721 8.520225 9.643235 48 H 7.117244 9.915356 12.429110 6.252257 8.165086 6 7 8 9 10 6 N 0.000000 7 N 5.082987 0.000000 8 N 6.954753 2.254490 0.000000 9 N 7.612480 10.687257 12.670920 0.000000 10 C 3.232175 2.974925 4.500667 10.387177 0.000000 11 C 2.496566 4.452531 5.943760 10.051600 1.562155 12 C 3.580237 2.428534 3.609047 10.431986 1.547242 13 C 4.673632 3.425576 4.414785 11.831382 1.535104 14 C 3.026740 5.382886 7.028792 10.102125 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697881 12.930311 2.577880 17 C 5.502529 3.707321 4.733079 12.227384 2.548492 18 C 1.377410 5.985785 7.750075 6.865667 4.442679 19 C 6.853701 5.239611 5.250768 14.227880 3.868017 20 C 6.837828 4.736627 5.279759 13.581416 3.844575 21 C 6.050872 2.198906 1.324128 12.266757 3.605851 22 C 2.315013 6.473061 7.942379 7.775022 4.817369 23 C 7.398136 5.389909 5.500535 14.501211 4.333159 24 C 2.454108 6.699953 8.594412 5.395640 5.552548 25 C 6.391871 1.323749 1.353444 11.718791 4.127126 26 C 3.744475 7.867213 9.648185 4.833092 6.837157 27 C 2.830260 6.520057 8.595281 4.834193 5.618933 28 C 4.879041 8.727443 10.574318 3.510996 7.937358 29 C 4.215601 7.530114 9.619264 3.511841 6.911033 30 C 5.072751 8.581223 10.565729 2.592061 7.974758 31 C 6.467488 9.713021 11.701973 1.163303 9.292486 32 H 3.329332 4.967626 6.101907 10.939955 2.143632 33 H 2.959011 2.733401 4.160835 9.456426 2.160460 34 H 4.064231 3.303346 3.920077 11.116387 2.194225 35 H 2.798587 5.290658 7.175677 9.320277 2.832340 36 H 4.064581 5.509800 6.985932 11.067857 2.767950 37 H 3.259600 6.386873 7.987786 10.143507 3.502252 38 H 3.787309 1.919169 4.053385 9.723038 1.934201 39 H 5.276737 3.551238 4.963413 11.527751 2.709451 40 H 7.584709 6.076565 5.807842 15.066018 4.730801 41 H 7.580108 5.311262 5.864847 13.992360 4.714054 42 H 6.404377 3.228132 2.152663 12.874641 4.015816 43 H 3.358992 7.333570 8.684877 7.746748 5.836993 44 H 7.093873 2.103204 2.150176 11.876384 4.960920 45 H 4.108619 8.268845 9.891061 5.633875 7.126025 46 H 2.449194 5.792217 7.950454 5.653489 4.842546 47 H 5.845617 9.669621 11.438296 3.493412 8.914261 48 H 4.844462 7.677873 9.828127 3.495099 7.240515 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451847 5.913233 4.280111 2.220857 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174394 21 C 4.909164 2.534299 3.632313 6.128106 5.437430 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573370 7.050614 5.333493 3.584555 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172384 6.703774 8.343261 6.612487 4.731477 27 C 5.222218 5.834082 7.068998 5.375089 4.122396 28 C 7.364122 7.833522 9.448037 7.687369 5.979006 29 C 6.584769 7.100679 8.339054 6.647879 5.508026 30 C 7.546805 8.012331 9.451813 7.707994 6.309100 31 C 8.921243 9.334604 10.751234 9.014027 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544568 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442784 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409613 2.734851 3.784898 3.750720 39 H 3.763581 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102079 2.874217 3.940811 6.407418 5.623994 43 H 4.948574 5.465050 7.199215 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359827 6.873504 8.608864 6.922728 4.862774 46 H 4.569119 5.243274 6.226867 4.610510 3.714436 47 H 8.303689 8.731662 10.430334 8.664105 6.875784 48 H 7.047565 7.537508 8.590402 6.974376 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309818 6.823143 4.539400 4.998119 22 C 6.662065 7.301167 1.373723 8.014511 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921371 7.806375 1.470258 9.272542 9.174832 25 C 4.909013 4.344960 7.247172 5.582476 5.079244 26 C 9.131676 9.162793 2.511226 10.497566 10.528365 27 C 8.125587 7.591361 2.482171 9.426580 8.962055 28 C 10.328412 10.158289 3.780536 11.686692 11.536697 29 C 9.446785 8.760192 3.762194 10.730765 10.120538 30 C 10.475702 9.983815 4.273635 11.798672 11.357600 31 C 11.821391 11.201803 5.702373 13.129906 12.565844 32 H 2.737750 3.855377 4.307987 3.968569 4.822495 33 H 4.139715 4.492841 3.626021 5.471877 5.749542 34 H 2.893115 4.123379 4.791476 4.169901 5.118118 35 H 4.555164 3.846194 4.095796 5.573912 4.995637 36 H 3.354996 3.006758 5.346972 4.136711 3.847506 37 H 4.532971 4.634491 4.297234 5.494606 5.578276 38 H 4.023926 2.903510 4.935343 5.079333 4.224093 39 H 3.352391 1.084110 6.618390 3.867643 2.148590 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084147 42 H 3.709084 4.802744 7.097826 4.399686 5.370535 43 H 7.580684 8.340834 2.220200 8.922208 9.592991 44 H 5.795696 4.895661 7.950369 6.365758 5.536675 45 H 9.252848 9.552680 2.745432 10.621691 10.892855 46 H 7.366184 6.634790 2.669534 8.621642 7.993185 47 H 11.257987 11.186915 4.656070 12.625303 12.564309 48 H 9.788231 8.844370 4.629661 11.017209 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076290 8.854080 0.000000 24 C 7.812914 2.538933 9.809071 0.000000 25 C 2.090476 7.665109 5.632907 7.936452 0.000000 26 C 8.854122 3.027681 11.109456 1.403571 9.051345 27 C 7.977944 3.776792 9.771474 1.403093 7.746616 28 C 9.890379 4.411200 12.214856 2.425722 9.873876 29 C 9.111350 4.959019 11.006283 2.426447 8.688055 30 C 10.011972 5.219549 12.173844 2.803580 9.712918 31 C 11.236846 6.624658 13.444649 4.232337 10.787690 32 H 4.950060 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826411 6.132547 4.651847 3.870960 34 H 2.647395 4.612493 5.109531 6.054397 4.137541 35 H 6.407853 4.868184 5.731297 4.899206 6.525043 36 H 6.153339 5.780614 4.319318 6.397737 6.581119 37 H 7.009286 4.632296 5.934585 5.357807 7.592442 38 H 3.677857 5.671847 5.127316 5.626453 3.140402 39 H 4.690073 7.285650 3.373301 7.430873 4.281884 40 H 5.052405 8.513984 2.162603 9.986608 6.332230 41 H 5.781121 9.439604 2.145292 9.847984 5.544021 42 H 1.081150 6.945818 5.172671 8.202903 3.150063 43 H 7.615147 1.080629 9.825362 2.948840 8.472390 44 H 3.136140 8.483316 6.223776 8.498381 1.081456 45 H 9.005929 2.731112 11.351984 2.165336 9.430402 46 H 7.377219 4.041458 8.868302 2.147003 7.039572 47 H 10.741275 5.070965 13.204115 3.408790 10.785256 48 H 9.438753 5.900826 11.160658 3.409767 8.789083 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809162 6.141686 8.077183 7.520987 8.393963 33 H 5.726901 4.968806 6.830288 6.206227 7.042108 34 H 7.077996 6.518625 8.298428 7.825392 8.634211 35 H 6.239159 4.685530 7.179510 5.872953 7.027559 36 H 7.693927 6.363895 8.753239 7.604917 8.719582 37 H 6.520980 5.546225 7.618167 6.798579 7.744303 38 H 6.947233 5.287127 7.803135 6.362853 7.553256 39 H 8.816956 7.036623 9.704621 8.113037 9.396321 40 H 11.152713 10.249111 12.390745 11.580724 12.592619 41 H 11.227068 9.504571 12.162625 10.585351 11.875640 42 H 9.175478 8.528865 10.292024 9.718110 10.544358 43 H 2.920387 4.323118 4.256626 5.323691 5.300931 44 H 9.611900 8.158391 10.322174 8.977920 10.035311 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.359739 3.254419 0.000000 34 H 9.995504 2.607708 1.779207 0.000000 35 H 8.269364 3.059453 4.260705 4.746758 0.000000 36 H 9.998975 2.497796 4.715415 4.528804 1.776171 37 H 9.053523 2.474964 4.853548 4.877972 1.774253 38 H 8.720714 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314898 4.529922 4.582021 3.542636 40 H 13.950593 4.493969 6.149612 4.651047 6.443965 41 H 13.021037 5.801974 6.602776 6.117936 5.556873 42 H 11.815357 4.914414 3.582834 2.547753 6.843737 43 H 6.635428 5.144819 4.667955 5.394805 5.924299 44 H 11.012766 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841917 5.913965 7.086174 6.709243 46 H 4.597524 5.574529 4.499357 6.023939 3.819616 47 H 2.675549 8.954861 7.709759 9.131224 8.201753 48 H 2.676028 8.049922 6.707809 8.356782 6.084873 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163710 4.706428 2.416178 0.000000 40 H 4.939751 6.139084 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772615 2.499322 4.300204 42 H 6.420311 7.186798 4.508975 5.358825 4.694178 43 H 6.815409 5.592009 6.667451 8.346791 9.353489 44 H 7.264909 8.338175 3.664636 4.667073 7.150660 45 H 8.008667 6.741347 7.463996 9.318899 11.187810 46 H 5.527934 4.924902 4.392484 6.023768 9.496654 47 H 9.741292 8.536244 8.827625 10.760002 13.291288 48 H 7.847321 7.205633 6.459332 8.091259 11.925091 41 42 43 44 45 41 H 0.000000 42 H 6.243160 0.000000 43 H 10.485036 7.610276 0.000000 44 H 5.812578 4.167134 9.292787 0.000000 45 H 11.663405 9.204520 2.256689 10.073579 0.000000 46 H 8.488643 7.991860 4.794804 7.426679 4.297771 47 H 13.212219 11.095330 4.704870 11.240316 2.452713 48 H 10.531470 10.134518 6.345763 8.960545 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794954736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2420 905. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3069 1964. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000558 -0.000003099 -0.000002076 2 9 0.000000438 -0.000002213 -0.000000424 3 9 -0.000000182 0.000001491 0.000000287 4 8 -0.000000315 0.000001472 0.000000600 5 7 0.000000082 -0.000000955 0.000003017 6 7 0.000000238 -0.000000281 -0.000001440 7 7 -0.000000061 0.000000478 0.000003438 8 7 0.000000221 -0.000001114 0.000005355 9 7 -0.000000407 0.000002213 -0.000000563 10 6 0.000000105 0.000000080 0.000000132 11 6 0.000000077 -0.000000355 -0.000001615 12 6 0.000000229 -0.000001342 0.000001335 13 6 0.000000037 0.000000508 0.000000208 14 6 -0.000000121 0.000001048 -0.000002740 15 6 0.000000302 -0.000001035 -0.000001576 16 6 -0.000000044 -0.000000766 -0.000000005 17 6 -0.000000471 0.000002003 0.000000376 18 6 0.000000083 -0.000001175 -0.000001682 19 6 0.000000031 -0.000000375 -0.000000202 20 6 -0.000000511 0.000002317 0.000000639 21 6 -0.000000052 -0.000001529 0.000004027 22 6 0.000000598 -0.000002796 -0.000001990 23 6 -0.000000174 0.000001170 0.000000195 24 6 0.000000134 -0.000000519 -0.000001384 25 6 -0.000000261 0.000000253 0.000005300 26 6 0.000000280 -0.000001397 -0.000001675 27 6 -0.000000184 0.000001106 -0.000000916 28 6 0.000000163 -0.000000692 -0.000001513 29 6 -0.000000258 0.000001822 -0.000000671 30 6 -0.000000138 0.000000917 -0.000000989 31 6 -0.000000266 0.000001627 -0.000000745 32 1 0.000000247 -0.000001321 -0.000001941 33 1 0.000000249 -0.000001408 0.000001409 34 1 0.000000358 -0.000002441 0.000001041 35 1 -0.000000296 0.000002016 -0.000002373 36 1 -0.000000235 0.000001547 -0.000002736 37 1 -0.000000029 0.000000695 -0.000003963 38 1 -0.000000296 0.000001564 0.000001842 39 1 -0.000000504 0.000002909 0.000000783 40 1 0.000000259 -0.000001323 -0.000000389 41 1 -0.000000623 0.000003550 0.000000862 42 1 0.000000423 -0.000002893 0.000003588 43 1 0.000000715 -0.000003766 -0.000002159 44 1 -0.000000348 0.000001193 0.000006080 45 1 0.000000495 -0.000002637 -0.000002049 46 1 -0.000000299 0.000001790 -0.000000709 47 1 0.000000286 -0.000001389 -0.000001665 48 1 -0.000000535 0.000003050 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001651 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 0.000000045 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.64D-11 DEPred=-9.55D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.37508491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35911 0.64089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 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3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 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=-1.675649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716871 2.570082 2 9 0 -3.569145 -1.124050 1.740372 3 9 0 -7.011472 -1.113610 -1.428652 4 8 0 -0.871650 0.275442 -1.264314 5 7 0 -2.122071 2.042588 0.714929 6 7 0 1.547887 -1.021100 0.236553 7 7 0 -1.813703 2.737687 -0.402154 8 7 0 -3.474250 3.765179 0.724597 9 7 0 8.648131 0.957590 -1.666384 10 6 0 -1.559277 -0.214785 -0.140717 11 6 0 -0.888224 -1.566556 0.262683 12 6 0 -1.431732 0.804095 1.016682 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806522 -2.523759 -0.929613 15 6 0 0.476515 -1.386713 0.873052 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518352 -0.256801 -1.770157 18 6 0 2.650207 -0.972063 1.061019 19 6 0 -5.304775 -1.125916 0.179649 20 6 0 -4.850675 -0.470460 -2.111018 21 6 0 -3.113233 2.666946 1.370247 22 6 0 2.403007 -1.318231 2.367226 23 6 0 -5.723121 -0.901921 -1.123831 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654862 3.758622 -0.352608 26 6 0 5.122848 -0.581236 1.259907 27 6 0 4.015310 -0.150132 -0.842161 28 6 0 6.332349 -0.190444 0.709802 29 6 0 5.219924 0.242390 -1.403888 30 6 0 6.388328 0.225266 -0.629190 31 6 0 7.633876 0.628824 -1.201116 32 1 0 -1.530539 -2.010854 1.029099 33 1 0 -0.372760 1.027415 1.169514 34 1 0 -1.852055 0.410578 1.942027 35 1 0 -0.151250 -2.114459 -1.699835 36 1 0 -1.797561 -2.688148 -1.360244 37 1 0 -0.407127 -3.488991 -0.607515 38 1 0 -1.065083 1.231410 -1.326222 39 1 0 -2.813439 0.072269 -2.525209 40 1 0 -5.990430 -1.464582 0.947113 41 1 0 -5.210732 -0.308476 -3.120718 42 1 0 -3.527656 2.296575 2.297590 43 1 0 3.086168 -1.357578 3.203588 44 1 0 -2.668033 4.520423 -1.120093 45 1 0 5.101846 -0.905897 2.294907 46 1 0 3.106827 -0.138632 -1.433636 47 1 0 7.236279 -0.207003 1.309238 48 1 0 5.262423 0.563498 -2.439287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201836 2.933217 0.000000 6 N 2.562413 5.334424 8.720326 3.128543 4.804541 7 N 5.937189 4.752368 6.550037 2.773704 1.351343 8 N 7.162653 4.994533 6.399297 4.786185 2.189932 9 N 9.353059 12.853056 15.797771 9.552655 11.083552 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093010 6.368669 2.392687 3.840941 12 C 3.678123 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914322 4.089021 6.382709 2.819892 5.028590 15 C 1.750356 4.145914 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258191 9.978303 4.400786 5.655310 19 C 6.536404 2.334154 2.345122 4.868412 4.522782 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836208 6.109231 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143079 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637322 11.138140 5.197244 6.608154 25 C 7.079316 5.390451 6.623939 4.017910 2.090042 26 C 4.703976 8.722169 12.439996 6.560457 7.724655 27 C 4.975927 8.071056 11.084322 4.923587 6.700746 28 C 6.078851 9.998663 13.545582 7.484102 8.744351 29 C 6.293703 9.434047 12.306356 6.093262 7.850795 30 C 6.767360 10.324086 13.490233 7.287879 8.805464 31 C 8.192128 11.714632 14.750392 8.513099 10.042333 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279245 3.895068 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938147 2.533827 5.195793 36 H 4.783438 3.898555 5.446899 3.106344 5.176052 37 H 3.817937 4.593895 7.066404 3.849431 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226697 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872050 3.465961 6.136059 4.881241 2.131899 43 H 2.446991 6.818264 11.112133 6.188153 6.699276 44 H 8.012782 6.391740 7.120604 4.611688 3.131301 45 H 4.435237 8.691442 12.674403 7.053103 7.960833 46 H 4.906616 7.457477 10.165165 4.003549 6.059325 47 H 6.777928 10.852836 14.536726 8.520237 9.643266 48 H 7.117243 9.915339 12.429101 6.252230 8.165018 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687235 12.670891 0.000000 10 C 3.232173 2.974924 4.500668 10.387170 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431972 1.547241 13 C 4.673631 3.425575 4.414787 11.831377 1.535104 14 C 3.026742 5.382884 7.028793 10.102133 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316392 4.697884 12.930306 2.577881 17 C 5.502528 3.707319 4.733082 12.227380 2.548493 18 C 1.377410 5.985784 7.750072 6.865667 4.442679 19 C 6.853700 5.239610 5.250772 14.227876 3.868017 20 C 6.837828 4.736626 5.279763 13.581414 3.844575 21 C 6.050866 2.198906 1.324128 12.266732 3.605852 22 C 2.315013 6.473066 7.942383 7.775021 4.817371 23 C 7.398135 5.389909 5.500539 14.501208 4.333159 24 C 2.454108 6.699947 8.594403 5.395640 5.552546 25 C 6.391865 1.323749 1.353444 11.718764 4.127126 26 C 3.744473 7.867238 9.648211 4.833092 6.837165 27 C 2.830262 6.520007 8.595226 4.834193 5.618917 28 C 4.879040 8.727460 10.574335 3.510996 7.937363 29 C 4.215602 7.530065 9.619207 3.511840 6.911018 30 C 5.072752 8.581207 10.565708 2.592061 7.974752 31 C 6.467488 9.713001 11.701947 1.163303 9.292480 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959006 2.733402 4.160835 9.456409 2.160460 34 H 4.064228 3.303346 3.920077 11.116373 2.194224 35 H 2.798589 5.290656 7.175677 9.320285 2.832340 36 H 4.064583 5.509798 6.985934 11.067865 2.767950 37 H 3.259604 6.386872 7.987787 10.143520 3.502252 38 H 3.787305 1.919167 4.053385 9.723026 1.934201 39 H 5.276736 3.551237 4.963416 11.527748 2.709451 40 H 7.584708 6.076564 5.807846 15.066013 4.730801 41 H 7.580107 5.311261 5.864851 13.992359 4.714054 42 H 6.404372 3.228132 2.152663 12.874617 4.015817 43 H 3.358992 7.333574 8.684879 7.746745 5.836995 44 H 7.093867 2.103204 2.150176 11.876355 4.960919 45 H 4.108615 8.268897 9.891120 5.633875 7.126040 46 H 2.449198 5.792130 7.950364 5.653488 4.842516 47 H 5.845615 9.669655 11.438334 3.493412 8.914272 48 H 4.844465 7.677796 9.828040 3.495098 7.240492 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490296 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451845 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437431 22 C 3.914456 4.586225 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573365 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703791 8.343267 6.612474 4.731475 27 C 5.222220 5.834048 7.068986 5.375111 4.122397 28 C 7.364121 7.833532 9.448041 7.687361 5.979005 29 C 6.584771 7.100647 8.339042 6.647899 5.508027 30 C 7.546806 8.012320 9.451809 7.708000 6.309100 31 C 8.921244 9.334591 10.751230 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129729 35 H 2.166750 4.187727 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407420 5.623994 43 H 4.948574 5.465053 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359822 6.873541 8.608876 6.922702 4.862770 46 H 4.569124 5.243215 6.226846 4.610550 3.714439 47 H 8.303687 8.731685 10.430342 8.664090 6.875783 48 H 7.047569 7.537460 8.590384 6.974407 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309821 6.823141 4.539404 4.998122 22 C 6.662066 7.301168 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806374 1.470258 9.272541 9.174831 25 C 4.909014 4.344961 7.247170 5.582477 5.079246 26 C 9.131680 9.162798 2.511226 10.497569 10.528369 27 C 8.125576 7.591351 2.482171 9.426571 8.962048 28 C 10.328415 10.158292 3.780536 11.686695 11.536701 29 C 9.446775 8.760183 3.762194 10.730757 10.120531 30 C 10.475698 9.983812 4.273635 11.798669 11.357598 31 C 11.821386 11.201800 5.702373 13.129902 12.565841 32 H 2.737750 3.855377 4.307987 3.968568 4.822494 33 H 4.139715 4.492841 3.626019 5.471877 5.749543 34 H 2.893114 4.123378 4.791475 4.169901 5.118117 35 H 4.555165 3.846195 4.095796 5.573913 4.995638 36 H 3.354997 3.006758 5.346972 4.136712 3.847506 37 H 4.532972 4.634490 4.297235 5.494606 5.578276 38 H 4.023927 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148590 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709088 4.802748 7.097823 4.399691 5.370539 43 H 7.580685 8.340835 2.220200 8.922209 9.592992 44 H 5.795697 4.895661 7.950367 6.365759 5.536676 45 H 9.252858 9.552689 2.745430 10.621699 10.892862 46 H 7.366165 6.634772 2.669534 8.621628 7.993171 47 H 11.257994 11.186923 4.656070 12.625309 12.564315 48 H 9.788215 8.844356 4.629661 11.017196 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076293 8.854081 0.000000 24 C 7.812906 2.538933 9.809069 0.000000 25 C 2.090476 7.665114 5.632909 7.936444 0.000000 26 C 8.854146 3.027681 11.109459 1.403571 9.051372 27 C 7.977895 3.776790 9.771467 1.403093 7.746561 28 C 9.890394 4.411200 12.214858 2.425722 9.873894 29 C 9.111301 4.959018 11.006276 2.426447 8.687998 30 C 10.011954 5.219547 12.173842 2.803580 9.712898 31 C 11.236824 6.624657 13.444647 4.232337 10.787665 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199773 3.826415 6.132547 4.651840 3.870960 34 H 2.647395 4.612497 5.109530 6.054392 4.137541 35 H 6.407853 4.868182 5.731298 4.899208 6.525042 36 H 6.153341 5.780612 4.319318 6.397739 6.581119 37 H 7.009287 4.632293 5.934585 5.357811 7.592442 38 H 3.677856 5.671850 5.127317 5.626448 3.140401 39 H 4.690075 7.285652 3.373301 7.430872 4.281885 40 H 5.052408 8.513984 2.162603 9.986606 6.332231 41 H 5.781124 9.439606 2.145292 9.847983 5.544022 42 H 1.081150 6.945822 5.172676 8.202895 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472394 44 H 3.136140 8.483321 6.223777 8.498373 1.081456 45 H 9.005983 2.731113 11.351990 2.165336 9.430460 46 H 7.377139 4.041456 8.868290 2.147004 7.039479 47 H 10.741309 5.070965 13.204120 3.408789 10.785295 48 H 9.438678 5.900824 11.160647 3.409767 8.788995 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809159 6.141689 8.077181 7.520990 8.393963 33 H 5.726922 4.968764 6.830301 6.206188 7.042095 34 H 7.078012 6.518594 8.298438 7.825363 8.634200 35 H 6.239147 4.685553 7.179501 5.872974 7.027565 36 H 7.693915 6.363914 8.753231 7.604936 8.719588 37 H 6.520961 5.546259 7.618154 6.798611 7.744313 38 H 6.947247 5.287095 7.803145 6.362822 7.553246 39 H 8.816962 7.036613 9.704625 8.113027 9.396319 40 H 11.152716 10.249103 12.390747 11.580716 12.592616 41 H 11.227072 9.504564 12.162628 10.585345 11.875638 42 H 9.175500 8.528819 10.292037 9.718064 10.544340 43 H 2.920389 4.323115 4.256625 5.323687 5.300929 44 H 9.611928 8.158334 10.322193 8.977860 10.035290 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359724 3.254420 0.000000 34 H 9.995492 2.607708 1.779207 0.000000 35 H 8.269372 3.059453 4.260704 4.746758 0.000000 36 H 9.998982 2.497796 4.715415 4.528804 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720703 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314897 4.529922 4.582020 3.542636 40 H 13.950590 4.493969 6.149612 4.651046 6.443966 41 H 13.021035 5.801973 6.602777 6.117936 5.556874 42 H 11.815335 4.914417 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667958 5.394808 5.924298 44 H 11.012740 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914010 7.086209 6.709217 46 H 4.597525 5.574535 4.499287 6.023889 3.819662 47 H 2.675549 8.954857 7.709786 9.131246 8.201737 48 H 2.676028 8.049927 6.707753 8.356739 6.084907 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163708 4.706427 2.416180 0.000000 40 H 4.939752 6.139084 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358828 4.694183 43 H 6.815409 5.592007 6.667453 8.346792 9.353489 44 H 7.264908 8.338174 3.664634 4.667073 7.150661 45 H 8.008643 6.741306 7.464025 9.318908 11.187817 46 H 5.527969 4.924962 4.392424 6.023749 9.496641 47 H 9.741278 8.536220 8.827644 10.760010 13.291293 48 H 7.847350 7.205682 6.459284 8.091244 11.925078 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610279 0.000000 44 H 5.812579 4.167134 9.292790 0.000000 45 H 11.663411 9.204571 2.256695 10.073639 0.000000 46 H 8.488632 7.991786 4.794800 7.426582 4.297770 47 H 13.212225 11.095362 4.704871 11.240357 2.452714 48 H 10.531460 10.134448 6.345759 8.960450 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797131633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2258 2159. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003081 -0.000002076 2 9 0.000000413 -0.000002211 -0.000000450 3 9 -0.000000241 0.000001483 0.000000266 4 8 -0.000000266 0.000001431 0.000000614 5 7 0.000000011 -0.000000994 0.000003149 6 7 0.000000140 -0.000000244 -0.000001454 7 7 -0.000000064 0.000000440 0.000003597 8 7 0.000000126 -0.000001141 0.000005380 9 7 -0.000000386 0.000002207 -0.000000572 10 6 -0.000000013 0.000000087 0.000000153 11 6 0.000000080 -0.000000367 -0.000001617 12 6 0.000000215 -0.000001341 0.000001366 13 6 -0.000000062 0.000000469 0.000000202 14 6 -0.000000115 0.000001065 -0.000002749 15 6 0.000000253 -0.000001057 -0.000001624 16 6 0.000000072 -0.000000707 -0.000000145 17 6 -0.000000373 0.000001988 0.000000524 18 6 0.000000199 -0.000001219 -0.000001643 19 6 0.000000082 -0.000000390 -0.000000123 20 6 -0.000000441 0.000002351 0.000000581 21 6 0.000000125 -0.000001602 0.000003928 22 6 0.000000556 -0.000002785 -0.000001975 23 6 -0.000000225 0.000001149 0.000000235 24 6 0.000000144 -0.000000503 -0.000001383 25 6 -0.000000272 0.000000395 0.000005204 26 6 0.000000251 -0.000001381 -0.000001663 27 6 -0.000000195 0.000001076 -0.000000906 28 6 0.000000150 -0.000000691 -0.000001413 29 6 -0.000000320 0.000001794 -0.000000734 30 6 -0.000000135 0.000000915 -0.000000980 31 6 -0.000000222 0.000001648 -0.000000772 32 1 0.000000265 -0.000001301 -0.000001957 33 1 0.000000247 -0.000001423 0.000001412 34 1 0.000000395 -0.000002399 0.000000992 35 1 -0.000000300 0.000002001 -0.000002377 36 1 -0.000000208 0.000001549 -0.000002722 37 1 -0.000000026 0.000000691 -0.000003969 38 1 -0.000000321 0.000001549 0.000001812 39 1 -0.000000527 0.000002912 0.000000783 40 1 0.000000244 -0.000001328 -0.000000386 41 1 -0.000000646 0.000003553 0.000000835 42 1 0.000000453 -0.000002869 0.000003546 43 1 0.000000706 -0.000003765 -0.000002173 44 1 -0.000000351 0.000001217 0.000006066 45 1 0.000000513 -0.000002609 -0.000002063 46 1 -0.000000292 0.000001771 -0.000000715 47 1 0.000000294 -0.000001372 -0.000001664 48 1 -0.000000524 0.000003037 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001649 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 0.000000022 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 4.55D-12 DEPred=-1.68D-11 R=-2.71D-01 Trust test=-2.71D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-6.30571974D-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: 0.61264 0.38736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 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1.92737 A55 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 -0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 -0.00000 0.00000 1.92304 A58 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 -0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 -0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 -0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 -0.00000 0.00000 -0.00000 2.07201 A66 2.00229 0.00000 -0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 -0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 0.00000 2.10989 A70 2.10154 -0.00000 0.00000 -0.00000 0.00000 2.10155 A71 2.07174 -0.00000 -0.00000 0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 -0.00000 0.00000 2.11042 A73 2.07346 -0.00000 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0.00000 0.00214 D80 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 0.00000 -0.00000 -0.00000 -0.00000 0.00096 D86 -3.13771 -0.00000 -0.00000 -0.00000 -0.00000 -3.13771 D87 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13963 D88 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D89 -3.06626 -0.00000 -0.00002 -0.00000 -0.00002 -3.06628 D90 0.07588 -0.00000 -0.00002 -0.00000 -0.00002 0.07586 D91 0.07837 -0.00000 -0.00002 -0.00000 -0.00002 0.07835 D92 -3.06267 -0.00000 -0.00002 -0.00000 -0.00002 -3.06269 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 -0.00000 0.00000 0.00000 0.00169 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 -0.00000 0.00000 -0.00000 -3.13771 D102 0.00961 -0.00000 -0.00000 0.00000 -0.00000 0.00961 D103 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00334 D104 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D105 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000011 0.000004 NO Predicted change in Energy=-3.638292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716882 2.570076 2 9 0 -3.569142 -1.124049 1.740373 3 9 0 -7.011475 -1.113603 -1.428645 4 8 0 -0.871651 0.275440 -1.264318 5 7 0 -2.122066 2.042586 0.714930 6 7 0 1.547886 -1.021101 0.236550 7 7 0 -1.813701 2.737685 -0.402154 8 7 0 -3.474243 3.765179 0.724602 9 7 0 8.648130 0.957597 -1.666378 10 6 0 -1.559276 -0.214787 -0.140720 11 6 0 -0.888224 -1.566559 0.262678 12 6 0 -1.431728 0.804092 1.016680 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806523 -2.523760 -0.929619 15 6 0 0.476515 -1.386718 0.873048 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518355 -0.256800 -1.770156 18 6 0 2.650206 -0.972066 1.061017 19 6 0 -5.304776 -1.125913 0.179653 20 6 0 -4.850679 -0.470456 -2.111015 21 6 0 -3.113226 2.666945 1.370251 22 6 0 2.403006 -1.318240 2.367222 23 6 0 -5.723123 -0.901917 -1.123827 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654858 3.758622 -0.352604 26 6 0 5.122843 -0.581215 1.259914 27 6 0 4.015313 -0.150150 -0.842166 28 6 0 6.332344 -0.190422 0.709811 29 6 0 5.219927 0.242374 -1.403892 30 6 0 6.388327 0.225270 -0.629187 31 6 0 7.633875 0.628830 -1.201111 32 1 0 -1.530541 -2.010857 1.029093 33 1 0 -0.372756 1.027411 1.169510 34 1 0 -1.852049 0.410575 1.942025 35 1 0 -0.151250 -2.114459 -1.699841 36 1 0 -1.797563 -2.688146 -1.360251 37 1 0 -0.407130 -3.488992 -0.607523 38 1 0 -1.065084 1.231409 -1.326225 39 1 0 -2.813442 0.072270 -2.525210 40 1 0 -5.990429 -1.464578 0.947118 41 1 0 -5.210737 -0.308470 -3.120714 42 1 0 -3.527647 2.296574 2.297595 43 1 0 3.086167 -1.357592 3.203585 44 1 0 -2.668031 4.520424 -1.120089 45 1 0 5.101837 -0.905860 2.294919 46 1 0 3.106833 -0.138666 -1.433646 47 1 0 7.236271 -0.206964 1.309252 48 1 0 5.262429 0.563467 -2.439295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081766 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334422 8.720327 3.128544 4.804537 7 N 5.937193 4.752367 6.550036 2.773704 1.351343 8 N 7.162654 4.994532 6.399297 4.786185 2.189932 9 N 9.353059 12.853052 15.797773 9.552656 11.083545 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678125 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838518 3.024674 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258188 9.978303 4.400788 5.655306 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836208 6.109231 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143081 5.873798 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637318 11.138140 5.197245 6.608148 25 C 7.079319 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722162 12.439994 6.560454 7.724639 27 C 4.975927 8.071056 11.084325 4.923592 6.700751 28 C 6.078851 9.998657 13.545581 7.484100 8.744335 29 C 6.293704 9.434047 12.306360 6.093267 7.850798 30 C 6.767360 10.324082 13.490234 7.287880 8.805458 31 C 8.192128 11.714628 14.750395 8.513099 10.042326 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279249 3.895067 7.443584 2.595742 2.072995 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949542 6.938152 2.533827 5.195793 36 H 4.783437 3.898559 5.446903 3.106342 5.176052 37 H 3.817935 4.593897 7.066406 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937723 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465961 6.136060 4.881242 2.131899 43 H 2.446990 6.818260 11.112131 6.188156 6.699277 44 H 8.012785 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691433 12.674400 7.053099 7.960809 46 H 4.906616 7.457481 10.165171 4.003560 6.059342 47 H 6.777928 10.852827 14.536724 8.520233 9.643244 48 H 7.117244 9.915341 12.429107 6.252237 8.165029 6 7 8 9 10 6 N 0.000000 7 N 5.082980 0.000000 8 N 6.954744 2.254490 0.000000 9 N 7.612480 10.687230 12.670882 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580228 2.428534 3.609047 10.431966 1.547241 13 C 4.673631 3.425574 4.414788 11.831377 1.535104 14 C 3.026744 5.382884 7.028794 10.102135 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522933 4.316390 4.697883 12.930304 2.577881 17 C 5.502529 3.707319 4.733083 12.227383 2.548493 18 C 1.377410 5.985782 7.750068 6.865667 4.442678 19 C 6.853700 5.239608 5.250771 14.227875 3.868017 20 C 6.837829 4.736625 5.279764 13.581417 3.844575 21 C 6.050862 2.198907 1.324127 12.266723 3.605852 22 C 2.315013 6.473067 7.942381 7.775021 4.817371 23 C 7.398136 5.389907 5.500539 14.501210 4.333159 24 C 2.454108 6.699944 8.594397 5.395640 5.552545 25 C 6.391863 1.323749 1.353444 11.718758 4.127126 26 C 3.744474 7.867223 9.648191 4.833092 6.837160 27 C 2.830261 6.520016 8.595233 4.834193 5.618920 28 C 4.879040 8.727446 10.574315 3.510996 7.937359 29 C 4.215602 7.530071 9.619212 3.511841 6.911020 30 C 5.072751 8.581203 10.565700 2.592061 7.974751 31 C 6.467488 9.712996 11.701938 1.163303 9.292479 32 H 3.329333 4.967626 6.101909 10.939956 2.143632 33 H 2.959000 2.733402 4.160834 9.456401 2.160460 34 H 4.064222 3.303346 3.920077 11.116366 2.194224 35 H 2.798590 5.290656 7.175678 9.320287 2.832340 36 H 4.064584 5.509797 6.985935 11.067866 2.767949 37 H 3.259607 6.386872 7.987787 10.143524 3.502252 38 H 3.787306 1.919167 4.053385 9.723025 1.934201 39 H 5.276738 3.551237 4.963418 11.527751 2.709451 40 H 7.584707 6.076563 5.807845 15.066012 4.730802 41 H 7.580110 5.311261 5.864852 13.992364 4.714054 42 H 6.404366 3.228132 2.152663 12.874606 4.015818 43 H 3.358992 7.333577 8.684879 7.746746 5.836996 44 H 7.093865 2.103204 2.150176 11.876349 4.960919 45 H 4.108616 8.268875 9.891090 5.633875 7.126033 46 H 2.449196 5.792152 7.950384 5.653489 4.842523 47 H 5.845616 9.669636 11.438306 3.493412 8.914265 48 H 4.844464 7.677811 9.828054 3.495098 7.240497 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451841 5.913232 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941633 5.573359 7.050612 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703777 8.343263 6.612482 4.731476 27 C 5.222219 5.834050 7.068989 5.375107 4.122397 28 C 7.364121 7.833520 9.448038 7.687367 5.979005 29 C 6.584770 7.100648 8.339045 6.647896 5.508026 30 C 7.546806 8.012314 9.451809 7.708002 6.309100 31 C 8.921244 9.334585 10.751230 9.014036 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544572 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148917 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032609 42 H 5.102081 2.874217 3.940815 6.407422 5.623992 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359824 6.873521 8.608870 6.922714 4.862772 46 H 4.569122 5.243227 6.226853 4.610539 3.714438 47 H 8.303688 8.731668 10.430337 8.664099 6.875783 48 H 7.047567 7.537466 8.590389 6.974401 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309822 6.823136 4.539404 4.998124 22 C 6.662064 7.301169 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806376 1.470258 9.272540 9.174833 25 C 4.909013 4.344961 7.247168 5.582476 5.079246 26 C 9.131676 9.162797 2.511226 10.497566 10.528369 27 C 8.125578 7.591356 2.482171 9.426573 8.962053 28 C 10.328410 10.158292 3.780536 11.686691 11.536701 29 C 9.446776 8.760188 3.762194 10.730759 10.120536 30 C 10.475696 9.983814 4.273635 11.798668 11.357601 31 C 11.821385 11.201803 5.702373 13.129902 12.565844 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626014 5.471877 5.749543 34 H 2.893114 4.123379 4.791469 4.169900 5.118118 35 H 4.555168 3.846198 4.095797 5.573917 4.995642 36 H 3.355001 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709088 4.802749 7.097816 4.399691 5.370541 43 H 7.580682 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950366 6.365757 5.536675 45 H 9.252851 9.552686 2.745431 10.621693 10.892860 46 H 7.366170 6.634780 2.669534 8.621633 7.993179 47 H 11.257988 11.186921 4.656070 12.625304 12.564314 48 H 9.788219 8.844362 4.629661 11.017201 10.171122 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076294 8.854080 0.000000 24 C 7.812899 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936440 0.000000 26 C 8.854126 3.027681 11.109457 1.403571 9.051355 27 C 7.977900 3.776791 9.771470 1.403093 7.746571 28 C 9.890375 4.411200 12.214857 2.425722 9.873878 29 C 9.111304 4.959018 11.006279 2.426447 8.688006 30 C 10.011945 5.219548 12.173843 2.803580 9.712892 31 C 11.236815 6.624657 13.444648 4.232337 10.787659 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826415 6.132547 4.651833 3.870960 34 H 2.647395 4.612493 5.109530 6.054385 4.137541 35 H 6.407854 4.868181 5.731302 4.899210 6.525042 36 H 6.153342 5.780612 4.319322 6.397741 6.581119 37 H 7.009287 4.632293 5.934586 5.357814 7.592442 38 H 3.677857 5.671853 5.127317 5.626449 3.140401 39 H 4.690077 7.285653 3.373301 7.430875 4.281886 40 H 5.052408 8.513981 2.162603 9.986604 6.332229 41 H 5.781126 9.439606 2.145292 9.847986 5.544023 42 H 1.081150 6.945817 5.172677 8.202886 3.150063 43 H 7.615148 1.080629 9.825361 2.948839 8.472396 44 H 3.136140 8.483322 6.223775 8.498370 1.081456 45 H 9.005954 2.731112 11.351987 2.165336 9.430434 46 H 7.377156 4.041457 8.868296 2.147004 7.039502 47 H 10.741283 5.070965 13.204118 3.408789 10.785271 48 H 9.438689 5.900825 11.160653 3.409767 8.789011 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809160 6.141689 8.077182 7.520989 8.393964 33 H 5.726906 4.968767 6.830285 6.206189 7.042087 34 H 7.077997 6.518595 8.298424 7.825363 8.634192 35 H 6.239153 4.685548 7.179507 5.872971 7.027567 36 H 7.693922 6.363911 8.753237 7.604933 8.719589 37 H 6.520973 5.546254 7.618165 6.798608 7.744318 38 H 6.947241 5.287103 7.803139 6.362828 7.553245 39 H 8.816962 7.036619 9.704626 8.113033 9.396322 40 H 11.152712 10.249104 12.390743 11.580717 12.592614 41 H 11.227073 9.504570 12.162630 10.585351 11.875642 42 H 9.175479 8.528822 10.292017 9.718065 10.544330 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611911 8.158345 10.322177 8.977869 10.035286 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359716 3.254421 0.000000 34 H 9.995484 2.607709 1.779207 0.000000 35 H 8.269374 3.059453 4.260702 4.746757 0.000000 36 H 9.998984 2.497796 4.715414 4.528805 1.776171 37 H 9.053539 2.474964 4.853548 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460425 3.488484 39 H 10.545589 4.314895 4.529922 4.582021 3.542639 40 H 13.950588 4.493968 6.149611 4.651046 6.443970 41 H 13.021040 5.801971 6.602777 6.117936 5.556878 42 H 11.815324 4.914417 3.582832 2.547754 6.843739 43 H 6.635425 5.144819 4.667960 5.394805 5.924297 44 H 11.012735 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841912 5.913988 7.086188 6.709228 46 H 4.597525 5.574533 4.499299 6.023898 3.819650 47 H 2.675549 8.954859 7.709766 9.131228 8.201746 48 H 2.676028 8.049925 6.707758 8.356743 6.084900 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163706 4.706427 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420317 7.186801 4.508976 5.358830 4.694183 43 H 6.815408 5.592006 6.667457 8.346795 9.353485 44 H 7.264907 8.338174 3.664635 4.667074 7.150659 45 H 8.008654 6.741325 7.464015 9.318907 11.187810 46 H 5.527959 4.924947 4.392441 6.023759 9.496645 47 H 9.741286 8.536235 8.827635 10.760009 13.291287 48 H 7.847344 7.205673 6.459295 8.091252 11.925082 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610274 0.000000 44 H 5.812579 4.167134 9.292794 0.000000 45 H 11.663410 9.204541 2.256692 10.073613 0.000000 46 H 8.488640 7.991801 4.794801 7.426607 4.297770 47 H 13.212226 11.095334 4.704870 11.240333 2.452713 48 H 10.531468 10.134457 6.345761 8.960469 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797849476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3710 2977. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 645. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000616 -0.000003064 -0.000002127 2 9 0.000000377 -0.000002199 -0.000000527 3 9 -0.000000346 0.000001466 0.000000229 4 8 -0.000000260 0.000001454 0.000000644 5 7 -0.000000130 -0.000000991 0.000003317 6 7 0.000000007 -0.000000285 -0.000001457 7 7 0.000000009 0.000000358 0.000003639 8 7 0.000000127 -0.000001205 0.000005433 9 7 -0.000000354 0.000002222 -0.000000584 10 6 -0.000000105 0.000000074 0.000000160 11 6 0.000000100 -0.000000386 -0.000001591 12 6 0.000000234 -0.000001328 0.000001332 13 6 -0.000000179 0.000000431 0.000000211 14 6 -0.000000130 0.000001079 -0.000002738 15 6 0.000000201 -0.000001033 -0.000001658 16 6 0.000000234 -0.000000656 -0.000000217 17 6 -0.000000267 0.000001979 0.000000672 18 6 0.000000286 -0.000001223 -0.000001600 19 6 0.000000117 -0.000000399 -0.000000057 20 6 -0.000000391 0.000002378 0.000000507 21 6 0.000000251 -0.000001629 0.000003801 22 6 0.000000527 -0.000002787 -0.000001920 23 6 -0.000000217 0.000001136 0.000000281 24 6 0.000000186 -0.000000500 -0.000001377 25 6 -0.000000357 0.000000511 0.000005175 26 6 0.000000305 -0.000001385 -0.000001670 27 6 -0.000000177 0.000001107 -0.000000934 28 6 0.000000141 -0.000000679 -0.000001537 29 6 -0.000000202 0.000001822 -0.000000674 30 6 -0.000000052 0.000000935 -0.000001004 31 6 -0.000000443 0.000001574 -0.000000678 32 1 0.000000297 -0.000001297 -0.000001976 33 1 0.000000234 -0.000001417 0.000001418 34 1 0.000000406 -0.000002374 0.000000968 35 1 -0.000000303 0.000001990 -0.000002383 36 1 -0.000000187 0.000001549 -0.000002718 37 1 -0.000000023 0.000000686 -0.000003981 38 1 -0.000000310 0.000001535 0.000001777 39 1 -0.000000550 0.000002909 0.000000785 40 1 0.000000233 -0.000001333 -0.000000379 41 1 -0.000000664 0.000003552 0.000000818 42 1 0.000000469 -0.000002854 0.000003508 43 1 0.000000718 -0.000003761 -0.000002171 44 1 -0.000000345 0.000001230 0.000006053 45 1 0.000000511 -0.000002637 -0.000002069 46 1 -0.000000318 0.000001796 -0.000000719 47 1 0.000000274 -0.000001405 -0.000001672 48 1 -0.000000548 0.000003053 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.64D-11 DEPred=-3.64D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.90049606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35279 0.64721 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 3.30769 -0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 0.00000 -0.00000 0.00000 -0.00000 2.59596 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 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0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 -0.00000 -0.00000 0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 -0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 0.00000 2.10607 A59 2.25407 0.00000 -0.00000 0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 0.00000 -0.00000 0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 -0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10155 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 -0.00000 -0.00000 -0.00000 2.11042 A73 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D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.799585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716873 2.570079 2 9 0 -3.569143 -1.124049 1.740373 3 9 0 -7.011473 -1.113609 -1.428648 4 8 0 -0.871651 0.275442 -1.264316 5 7 0 -2.122070 2.042587 0.714930 6 7 0 1.547887 -1.021100 0.236551 7 7 0 -1.813704 2.737687 -0.402154 8 7 0 -3.474250 3.765178 0.724600 9 7 0 8.648133 0.957589 -1.666381 10 6 0 -1.559277 -0.214785 -0.140718 11 6 0 -0.888224 -1.566556 0.262680 12 6 0 -1.431730 0.804094 1.016681 13 6 0 -3.037259 -0.461099 -0.474549 14 6 0 -0.806521 -2.523759 -0.929616 15 6 0 0.476515 -1.386714 0.873050 16 6 0 -3.968857 -0.899541 0.467971 17 6 0 -3.518353 -0.256801 -1.770156 18 6 0 2.650207 -0.972063 1.061018 19 6 0 -5.304775 -1.125915 0.179651 20 6 0 -4.850677 -0.470459 -2.111017 21 6 0 -3.113232 2.666945 1.370249 22 6 0 2.403006 -1.318232 2.367225 23 6 0 -5.723122 -0.901920 -1.123829 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654863 3.758622 -0.352605 26 6 0 5.122846 -0.581228 1.259910 27 6 0 4.015312 -0.150139 -0.842163 28 6 0 6.332348 -0.190437 0.709806 29 6 0 5.219926 0.242383 -1.403889 30 6 0 6.388329 0.225266 -0.629189 31 6 0 7.633877 0.628823 -1.201114 32 1 0 -1.530539 -2.010855 1.029096 33 1 0 -0.372759 1.027415 1.169511 34 1 0 -1.852052 0.410577 1.942026 35 1 0 -0.151249 -2.114458 -1.699838 36 1 0 -1.797561 -2.688146 -1.360248 37 1 0 -0.407128 -3.488990 -0.607519 38 1 0 -1.065085 1.231411 -1.326224 39 1 0 -2.813441 0.072269 -2.525209 40 1 0 -5.990429 -1.464581 0.947115 41 1 0 -5.210735 -0.308474 -3.120716 42 1 0 -3.527653 2.296573 2.297593 43 1 0 3.086167 -1.357580 3.203587 44 1 0 -2.668036 4.520424 -1.120090 45 1 0 5.101842 -0.905883 2.294912 46 1 0 3.106830 -0.138645 -1.433640 47 1 0 7.236277 -0.206990 1.309243 48 1 0 5.262427 0.563485 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081764 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334424 8.720327 3.128544 4.804541 7 N 5.937190 4.752367 6.550036 2.773705 1.351343 8 N 7.162651 4.994531 6.399296 4.786185 2.189932 9 N 9.353059 12.853055 15.797773 9.552657 11.083552 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678122 2.968164 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400788 5.655309 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965113 3.836206 6.109231 4.205343 1.342262 22 C 1.712383 6.008096 10.152978 5.143080 5.873798 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637320 11.138140 5.197246 6.608153 25 C 7.079316 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722166 12.439995 6.560457 7.724650 27 C 4.975927 8.071057 11.084324 4.923590 6.700750 28 C 6.078851 9.998661 13.545582 7.484103 8.744347 29 C 6.293704 9.434048 12.306359 6.093266 7.850799 30 C 6.767360 10.324085 13.490234 7.287881 8.805464 31 C 8.192128 11.714631 14.750395 8.513101 10.042333 32 H 2.768076 2.334147 6.073400 3.304698 4.108407 33 H 3.279246 3.895068 7.443584 2.595741 2.072995 34 H 3.419290 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949541 6.938150 2.533827 5.195793 36 H 4.783438 3.898557 5.446901 3.106343 5.176052 37 H 3.817937 4.593896 7.066405 3.849431 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457062 42 H 5.872047 3.465959 6.136059 4.881241 2.131899 43 H 2.446991 6.818262 11.112132 6.188154 6.699276 44 H 8.012783 6.391738 7.120602 4.611689 3.131302 45 H 4.435237 8.691438 12.674402 7.053103 7.960825 46 H 4.906616 7.457479 10.165168 4.003555 6.059334 47 H 6.777927 10.852832 14.536726 8.520237 9.643260 48 H 7.117244 9.915340 12.429105 6.252235 8.165025 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687238 12.670893 0.000000 10 C 3.232173 2.974924 4.500667 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431971 1.547241 13 C 4.673631 3.425575 4.414787 11.831378 1.535104 14 C 3.026743 5.382884 7.028793 10.102133 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930306 2.577881 17 C 5.502529 3.707319 4.733082 12.227383 2.548493 18 C 1.377410 5.985785 7.750071 6.865667 4.442679 19 C 6.853700 5.239609 5.250770 14.227877 3.868017 20 C 6.837829 4.736625 5.279763 13.581417 3.844575 21 C 6.050866 2.198907 1.324127 12.266732 3.605852 22 C 2.315013 6.473066 7.942381 7.775021 4.817371 23 C 7.398136 5.389908 5.500538 14.501210 4.333159 24 C 2.454108 6.699948 8.594403 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718768 4.127126 26 C 3.744473 7.867235 9.648205 4.833092 6.837164 27 C 2.830262 6.520014 8.595231 4.834193 5.618919 28 C 4.879040 8.727458 10.574330 3.510995 7.937362 29 C 4.215602 7.530071 9.619213 3.511840 6.911020 30 C 5.072752 8.581209 10.565708 2.592061 7.974753 31 C 6.467488 9.713003 11.701948 1.163303 9.292481 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959004 2.733402 4.160835 9.456408 2.160460 34 H 4.064225 3.303346 3.920077 11.116371 2.194224 35 H 2.798589 5.290657 7.175678 9.320285 2.832340 36 H 4.064583 5.509798 6.985934 11.067864 2.767950 37 H 3.259605 6.386872 7.987787 10.143520 3.502252 38 H 3.787307 1.919167 4.053385 9.723028 1.934201 39 H 5.276738 3.551238 4.963417 11.527751 2.709451 40 H 7.584708 6.076563 5.807844 15.066014 4.730801 41 H 7.580109 5.311261 5.864851 13.992363 4.714054 42 H 6.404370 3.228132 2.152663 12.874616 4.015817 43 H 3.358992 7.333575 8.684878 7.746745 5.836995 44 H 7.093868 2.103204 2.150176 11.876359 4.960919 45 H 4.108615 8.268890 9.891110 5.633875 7.126038 46 H 2.449198 5.792142 7.950374 5.653489 4.842520 47 H 5.845615 9.669651 11.438326 3.493412 8.914270 48 H 4.844465 7.677806 9.828050 3.495098 7.240495 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586223 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573363 7.050613 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703786 8.343266 6.612477 4.731476 27 C 5.222220 5.834050 7.068988 5.375109 4.122397 28 C 7.364121 7.833528 9.448041 7.687363 5.979005 29 C 6.584771 7.100648 8.339044 6.647898 5.508027 30 C 7.546806 8.012319 9.451810 7.708000 6.309100 31 C 8.921244 9.334590 10.751231 9.014034 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102080 2.874217 3.940814 6.407420 5.623992 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359823 6.873534 8.608874 6.922706 4.862771 46 H 4.569124 5.243220 6.226850 4.610545 3.714439 47 H 8.303687 8.731679 10.430341 8.664093 6.875783 48 H 7.047568 7.537464 8.590387 6.974405 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309821 6.823139 4.539402 4.998123 22 C 6.662065 7.301168 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806376 1.470258 9.272541 9.174833 25 C 4.909012 4.344961 7.247171 5.582476 5.079245 26 C 9.131679 9.162799 2.511226 10.497568 10.528370 27 C 8.125578 7.591355 2.482171 9.426573 8.962051 28 C 10.328413 10.158293 3.780536 11.686694 11.536702 29 C 9.446776 8.760186 3.762194 10.730759 10.120534 30 C 10.475698 9.983814 4.273635 11.798669 11.357601 31 C 11.821387 11.201803 5.702373 13.129903 12.565844 32 H 2.737749 3.855376 4.307986 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169901 5.118118 35 H 4.555167 3.846196 4.095796 5.573915 4.995640 36 H 3.354999 3.006758 5.346972 4.136714 3.847506 37 H 4.532973 4.634490 4.297235 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148590 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084147 42 H 3.709087 4.802748 7.097820 4.399690 5.370540 43 H 7.580683 8.340835 2.220200 8.922207 9.592992 44 H 5.795696 4.895661 7.950368 6.365757 5.536675 45 H 9.252855 9.552688 2.745430 10.621696 10.892862 46 H 7.366168 6.634777 2.669534 8.621631 7.993176 47 H 11.257992 11.186923 4.656070 12.625307 12.564316 48 H 9.788218 8.844360 4.629661 11.017199 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812905 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936445 0.000000 26 C 8.854139 3.027681 11.109459 1.403571 9.051368 27 C 7.977899 3.776790 9.771469 1.403093 7.746568 28 C 9.890389 4.411200 12.214859 2.425722 9.873892 29 C 9.111304 4.959018 11.006278 2.426447 8.688006 30 C 10.011953 5.219548 12.173843 2.803580 9.712900 31 C 11.236824 6.624657 13.444649 4.232337 10.787668 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199773 3.826415 6.132547 4.651838 3.870960 34 H 2.647395 4.612493 5.109530 6.054389 4.137541 35 H 6.407854 4.868182 5.731300 4.899208 6.525043 36 H 6.153341 5.780613 4.319320 6.397739 6.581119 37 H 7.009287 4.632293 5.934585 5.357811 7.592442 38 H 3.677857 5.671851 5.127317 5.626450 3.140402 39 H 4.690076 7.285652 3.373301 7.430874 4.281886 40 H 5.052407 8.513982 2.162603 9.986605 6.332229 41 H 5.781125 9.439606 2.145292 9.847985 5.544023 42 H 1.081150 6.945818 5.172675 8.202892 3.150063 43 H 7.615148 1.080629 9.825362 2.948839 8.472394 44 H 3.136140 8.483321 6.223775 8.498375 1.081456 45 H 9.005973 2.731112 11.351989 2.165336 9.430452 46 H 7.377147 4.041456 8.868293 2.147004 7.039491 47 H 10.741301 5.070965 13.204120 3.408789 10.785289 48 H 9.438686 5.900824 11.160651 3.409767 8.789006 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809159 6.141689 8.077182 7.520989 8.393963 33 H 5.726917 4.968766 6.830296 6.206189 7.042093 34 H 7.078006 6.518595 8.298432 7.825363 8.634197 35 H 6.239149 4.685551 7.179503 5.872972 7.027565 36 H 7.693917 6.363913 8.753233 7.604935 8.719588 37 H 6.520965 5.546256 7.618158 6.798609 7.744314 38 H 6.947247 5.287100 7.803145 6.362827 7.553248 39 H 8.816963 7.036617 9.704627 8.113032 9.396322 40 H 11.152715 10.249104 12.390746 11.580717 12.592616 41 H 11.227073 9.504568 12.162630 10.585349 11.875642 42 H 9.175493 8.528822 10.292031 9.718066 10.544338 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611925 8.158342 10.322191 8.977869 10.035294 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359722 3.254421 0.000000 34 H 9.995490 2.607709 1.779207 0.000000 35 H 8.269372 3.059453 4.260703 4.746757 0.000000 36 H 9.998982 2.497796 4.715415 4.528804 1.776171 37 H 9.053535 2.474964 4.853548 4.877972 1.774253 38 H 8.720706 4.034410 2.598004 3.460426 3.488484 39 H 10.545589 4.314896 4.529922 4.582021 3.542637 40 H 13.950590 4.493968 6.149612 4.651046 6.443968 41 H 13.021039 5.801971 6.602777 6.117936 5.556876 42 H 11.815333 4.914416 3.582833 2.547754 6.843738 43 H 6.635425 5.144819 4.667958 5.394805 5.924298 44 H 11.012745 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841911 5.914002 7.086200 6.709221 46 H 4.597525 5.574535 4.499292 6.023892 3.819657 47 H 2.675549 8.954858 7.709779 9.131239 8.201740 48 H 2.676028 8.049926 6.707756 8.356741 6.084904 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186800 4.508976 5.358829 4.694181 43 H 6.815409 5.592007 6.667455 8.346793 9.353487 44 H 7.264908 8.338174 3.664635 4.667074 7.150658 45 H 8.008646 6.741312 7.464023 9.318908 11.187814 46 H 5.527965 4.924956 4.392433 6.023754 9.496643 47 H 9.741280 8.536224 8.827643 10.760011 13.291291 48 H 7.847348 7.205677 6.459291 8.091249 11.925081 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663411 9.204560 2.256694 10.073632 0.000000 46 H 8.488637 7.991793 4.794800 7.426595 4.297770 47 H 13.212226 11.095352 4.704870 11.240352 2.452714 48 H 10.531465 10.134454 6.345759 8.960463 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797175506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3246 498. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000582 -0.000003085 -0.000002085 2 9 0.000000417 -0.000002212 -0.000000453 3 9 -0.000000218 0.000001488 0.000000271 4 8 -0.000000273 0.000001457 0.000000611 5 7 0.000000209 -0.000000974 0.000002869 6 7 0.000000125 -0.000000254 -0.000001410 7 7 -0.000000234 0.000000465 0.000003767 8 7 0.000000027 -0.000000892 0.000005275 9 7 -0.000000392 0.000002214 -0.000000568 10 6 0.000000036 0.000000120 0.000000187 11 6 0.000000102 -0.000000364 -0.000001575 12 6 0.000000192 -0.000001278 0.000001381 13 6 -0.000000013 0.000000463 0.000000213 14 6 -0.000000116 0.000001061 -0.000002730 15 6 0.000000236 -0.000001050 -0.000001664 16 6 0.000000054 -0.000000730 -0.000000075 17 6 -0.000000441 0.000001994 0.000000437 18 6 0.000000230 -0.000001213 -0.000001638 19 6 0.000000034 -0.000000387 -0.000000171 20 6 -0.000000459 0.000002340 0.000000609 21 6 0.000000169 -0.000001737 0.000003993 22 6 0.000000552 -0.000002779 -0.000002012 23 6 -0.000000196 0.000001160 0.000000213 24 6 0.000000088 -0.000000511 -0.000001414 25 6 -0.000000114 0.000000201 0.000005185 26 6 0.000000273 -0.000001385 -0.000001673 27 6 -0.000000169 0.000001093 -0.000000901 28 6 0.000000168 -0.000000700 -0.000001425 29 6 -0.000000353 0.000001797 -0.000000718 30 6 -0.000000185 0.000000897 -0.000000953 31 6 -0.000000173 0.000001658 -0.000000795 32 1 0.000000263 -0.000001303 -0.000001965 33 1 0.000000208 -0.000001440 0.000001408 34 1 0.000000389 -0.000002411 0.000001009 35 1 -0.000000290 0.000002006 -0.000002395 36 1 -0.000000221 0.000001547 -0.000002731 37 1 -0.000000026 0.000000688 -0.000003975 38 1 -0.000000317 0.000001531 0.000001810 39 1 -0.000000521 0.000002911 0.000000789 40 1 0.000000254 -0.000001327 -0.000000377 41 1 -0.000000634 0.000003551 0.000000854 42 1 0.000000390 -0.000002902 0.000003665 43 1 0.000000716 -0.000003765 -0.000002162 44 1 -0.000000371 0.000001234 0.000006077 45 1 0.000000516 -0.000002614 -0.000002042 46 1 -0.000000285 0.000001770 -0.000000714 47 1 0.000000290 -0.000001370 -0.000001666 48 1 -0.000000521 0.000003037 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001649 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 0.000000020 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= -3.77D-11 DEPred=-4.80D-12 R= 7.86D+00 Trust test= 7.86D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.26801555D-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: 0.78540 0.21460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 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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 0.000004 0.000004 NO Predicted change in Energy=-4.014037D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716881 2.570078 2 9 0 -3.569143 -1.124047 1.740374 3 9 0 -7.011475 -1.113605 -1.428644 4 8 0 -0.871651 0.275439 -1.264318 5 7 0 -2.122066 2.042587 0.714928 6 7 0 1.547886 -1.021101 0.236551 7 7 0 -1.813700 2.737685 -0.402157 8 7 0 -3.474243 3.765180 0.724598 9 7 0 8.648129 0.957600 -1.666378 10 6 0 -1.559276 -0.214787 -0.140720 11 6 0 -0.888225 -1.566559 0.262680 12 6 0 -1.431728 0.804093 1.016679 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806523 -2.523762 -0.929617 15 6 0 0.476514 -1.386718 0.873049 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518354 -0.256802 -1.770156 18 6 0 2.650206 -0.972066 1.061018 19 6 0 -5.304776 -1.125912 0.179654 20 6 0 -4.850678 -0.470459 -2.111015 21 6 0 -3.113226 2.666947 1.370248 22 6 0 2.403006 -1.318239 2.367223 23 6 0 -5.723123 -0.901918 -1.123826 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654857 3.758621 -0.352609 26 6 0 5.122845 -0.581226 1.259911 27 6 0 4.015311 -0.150139 -0.842163 28 6 0 6.332345 -0.190432 0.709808 29 6 0 5.219924 0.242386 -1.403888 30 6 0 6.388327 0.225271 -0.629187 31 6 0 7.633874 0.628832 -1.201111 32 1 0 -1.530541 -2.010857 1.029095 33 1 0 -0.372756 1.027412 1.169509 34 1 0 -1.852050 0.410576 1.942025 35 1 0 -0.151250 -2.114462 -1.699838 36 1 0 -1.797563 -2.688148 -1.360248 37 1 0 -0.407131 -3.488993 -0.607519 38 1 0 -1.065084 1.231408 -1.326226 39 1 0 -2.813442 0.072267 -2.525210 40 1 0 -5.990430 -1.464577 0.947119 41 1 0 -5.210737 -0.308474 -3.120714 42 1 0 -3.527646 2.296577 2.297592 43 1 0 3.086167 -1.357589 3.203586 44 1 0 -2.668030 4.520423 -1.120094 45 1 0 5.101841 -0.905881 2.294913 46 1 0 3.106829 -0.138646 -1.433640 47 1 0 7.236274 -0.206984 1.309246 48 1 0 5.262424 0.563489 -2.439288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615400 4.273546 6.297133 0.000000 5 N 5.081767 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334422 8.720327 3.128544 4.804537 7 N 5.937193 4.752367 6.550036 2.773704 1.351343 8 N 7.162655 4.994532 6.399298 4.786185 2.189932 9 N 9.353059 12.853052 15.797773 9.552655 11.083543 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678125 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914321 4.089024 6.382711 2.819892 5.028590 15 C 1.750356 4.145912 7.838519 3.024674 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258188 9.978303 4.400788 5.655306 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143081 5.873799 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637318 11.138140 5.197245 6.608148 25 C 7.079319 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722164 12.439995 6.560456 7.724644 27 C 4.975927 8.071055 11.084324 4.923589 6.700744 28 C 6.078851 9.998658 13.545581 7.484101 8.744339 29 C 6.293703 9.434045 12.306358 6.093263 7.850791 30 C 6.767360 10.324082 13.490234 7.287879 8.805456 31 C 8.192128 11.714628 14.750394 8.513098 10.042324 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279250 3.895067 7.443584 2.595742 2.072995 34 H 3.419293 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949542 6.938152 2.533827 5.195793 36 H 4.783437 3.898559 5.446902 3.106342 5.176052 37 H 3.817934 4.593897 7.066405 3.849430 5.940391 38 H 5.212330 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872050 3.465961 6.136061 4.881242 2.131899 43 H 2.446991 6.818261 11.112132 6.188156 6.699277 44 H 8.012786 6.391738 7.120603 4.611688 3.131302 45 H 4.435237 8.691436 12.674401 7.053102 7.960819 46 H 4.906616 7.457478 10.165168 4.003553 6.059328 47 H 6.777928 10.852829 14.536725 8.520236 9.643252 48 H 7.117244 9.915338 12.429105 6.252232 8.165017 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954743 2.254490 0.000000 9 N 7.612480 10.687227 12.670879 0.000000 10 C 3.232172 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580228 2.428534 3.609047 10.431964 1.547241 13 C 4.673630 3.425574 4.414788 11.831376 1.535104 14 C 3.026744 5.382884 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316391 4.697884 12.930304 2.577881 17 C 5.502529 3.707319 4.733084 12.227382 2.548493 18 C 1.377410 5.985782 7.750068 6.865667 4.442678 19 C 6.853700 5.239609 5.250772 14.227875 3.868017 20 C 6.837829 4.736625 5.279765 13.581416 3.844575 21 C 6.050862 2.198907 1.324127 12.266721 3.605852 22 C 2.315013 6.473067 7.942382 7.775021 4.817371 23 C 7.398136 5.389908 5.500540 14.501209 4.333159 24 C 2.454108 6.699943 8.594396 5.395640 5.552544 25 C 6.391862 1.323749 1.353444 11.718755 4.127126 26 C 3.744473 7.867229 9.648198 4.833092 6.837162 27 C 2.830262 6.520007 8.595224 4.834193 5.618917 28 C 4.879040 8.727450 10.574321 3.510996 7.937360 29 C 4.215602 7.530063 9.619203 3.511841 6.911017 30 C 5.072752 8.581201 10.565697 2.592061 7.974750 31 C 6.467488 9.712994 11.701936 1.163303 9.292478 32 H 3.329333 4.967626 6.101909 10.939956 2.143632 33 H 2.959000 2.733402 4.160834 9.456400 2.160460 34 H 4.064222 3.303346 3.920077 11.116365 2.194224 35 H 2.798590 5.290656 7.175678 9.320288 2.832340 36 H 4.064584 5.509797 6.985935 11.067867 2.767949 37 H 3.259607 6.386872 7.987787 10.143525 3.502252 38 H 3.787305 1.919167 4.053385 9.723023 1.934201 39 H 5.276738 3.551238 4.963418 11.527750 2.709451 40 H 7.584707 6.076563 5.807846 15.066012 4.730802 41 H 7.580109 5.311261 5.864853 13.992363 4.714054 42 H 6.404366 3.228132 2.152663 12.874604 4.015818 43 H 3.358992 7.333577 8.684879 7.746746 5.836996 44 H 7.093865 2.103204 2.150176 11.876346 4.960919 45 H 4.108615 8.268885 9.891103 5.633875 7.126037 46 H 2.449197 5.792136 7.950368 5.653489 4.842518 47 H 5.845615 9.669643 11.438316 3.493412 8.914268 48 H 4.844464 7.677797 9.828039 3.495098 7.240493 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451841 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632316 6.128108 5.437429 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941633 5.573359 7.050612 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703782 8.343265 6.612479 4.731476 27 C 5.222220 5.834045 7.068987 5.375111 4.122397 28 C 7.364121 7.833523 9.448039 7.687365 5.979005 29 C 6.584771 7.100643 8.339043 6.647900 5.508026 30 C 7.546806 8.012313 9.451808 7.708002 6.309100 31 C 8.921244 9.334584 10.751229 9.014037 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613991 6.467837 41 H 5.631540 5.712857 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940816 6.407422 5.623992 43 H 4.948574 5.465053 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873530 8.608873 6.922708 4.862771 46 H 4.569123 5.243216 6.226849 4.610547 3.714438 47 H 8.303687 8.731674 10.430339 8.664096 6.875783 48 H 7.047568 7.537458 8.590386 6.974407 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777040 4.309822 6.823136 4.539404 4.998124 22 C 6.662064 7.301169 1.373723 8.014509 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344961 7.247168 5.582476 5.079246 26 C 9.131677 9.162798 2.511226 10.497567 10.528370 27 C 8.125576 7.591354 2.482171 9.426572 8.962051 28 C 10.328412 10.158293 3.780536 11.686692 11.536701 29 C 9.446774 8.760185 3.762194 10.730757 10.120534 30 C 10.475696 9.983813 4.273635 11.798668 11.357600 31 C 11.821384 11.201802 5.702373 13.129901 12.565844 32 H 2.737749 3.855375 4.307987 3.968567 4.822492 33 H 4.139715 4.492841 3.626014 5.471877 5.749543 34 H 2.893114 4.123379 4.791469 4.169901 5.118118 35 H 4.555168 3.846197 4.095797 5.573917 4.995642 36 H 3.355000 3.006758 5.346973 4.136716 3.847507 37 H 4.532973 4.634490 4.297237 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709089 4.802750 7.097817 4.399692 5.370542 43 H 7.580683 8.340836 2.220200 8.922206 9.592992 44 H 5.795696 4.895662 7.950366 6.365758 5.536676 45 H 9.252854 9.552688 2.745431 10.621695 10.892861 46 H 7.366167 6.634776 2.669534 8.621630 7.993176 47 H 11.257990 11.186922 4.656070 12.625306 12.564315 48 H 9.788216 8.844359 4.629661 11.017198 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076294 8.854080 0.000000 24 C 7.812899 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936439 0.000000 26 C 8.854132 3.027681 11.109458 1.403571 9.051361 27 C 7.977892 3.776790 9.771469 1.403093 7.746561 28 C 9.890380 4.411200 12.214858 2.425722 9.873883 29 C 9.111296 4.959018 11.006278 2.426447 8.687996 30 C 10.011944 5.219548 12.173842 2.803580 9.712890 31 C 11.236813 6.624657 13.444648 4.232337 10.787657 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826415 6.132547 4.651833 3.870960 34 H 2.647395 4.612493 5.109530 6.054385 4.137541 35 H 6.407854 4.868181 5.731302 4.899210 6.525042 36 H 6.153342 5.780612 4.319321 6.397741 6.581119 37 H 7.009288 4.632293 5.934586 5.357814 7.592442 38 H 3.677857 5.671853 5.127317 5.626448 3.140401 39 H 4.690077 7.285653 3.373301 7.430874 4.281887 40 H 5.052408 8.513981 2.162603 9.986604 6.332230 41 H 5.781126 9.439606 2.145292 9.847985 5.544023 42 H 1.081150 6.945818 5.172678 8.202886 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472396 44 H 3.136140 8.483322 6.223776 8.498369 1.081456 45 H 9.005966 2.731113 11.351988 2.165336 9.430446 46 H 7.377141 4.041456 8.868293 2.147004 7.039485 47 H 10.741292 5.070965 13.204119 3.408789 10.785280 48 H 9.438677 5.900824 11.160650 3.409767 8.788996 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077182 7.520990 8.393964 33 H 5.726911 4.968760 6.830289 6.206183 7.042086 34 H 7.078001 6.518590 8.298427 7.825358 8.634192 35 H 6.239151 4.685552 7.179505 5.872975 7.027568 36 H 7.693919 6.363914 8.753235 7.604936 8.719590 37 H 6.520968 5.546259 7.618162 6.798613 7.744318 38 H 6.947244 5.287097 7.803141 6.362823 7.553244 39 H 8.816963 7.036617 9.704626 8.113031 9.396321 40 H 11.152713 10.249103 12.390744 11.580716 12.592614 41 H 11.227073 9.504568 12.162630 10.585350 11.875642 42 H 9.175485 8.528815 10.292022 9.718058 10.544329 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611918 8.158335 10.322182 8.977859 10.035283 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359715 3.254421 0.000000 34 H 9.995484 2.607709 1.779207 0.000000 35 H 8.269374 3.059453 4.260702 4.746757 0.000000 36 H 9.998984 2.497796 4.715414 4.528805 1.776171 37 H 9.053541 2.474964 4.853548 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460426 3.488484 39 H 10.545588 4.314895 4.529922 4.582021 3.542638 40 H 13.950588 4.493968 6.149612 4.651046 6.443970 41 H 13.021039 5.801971 6.602777 6.117936 5.556877 42 H 11.815322 4.914418 3.582832 2.547754 6.843739 43 H 6.635425 5.144819 4.667960 5.394806 5.924297 44 H 11.012732 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.913997 7.086196 6.709223 46 H 4.597525 5.574535 4.499287 6.023889 3.819658 47 H 2.675549 8.954858 7.709773 9.131233 8.201742 48 H 2.676028 8.049926 6.707749 8.356735 6.084906 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517947 6.285418 4.772616 2.499322 4.300204 42 H 6.420317 7.186802 4.508976 5.358830 4.694184 43 H 6.815408 5.592006 6.667457 8.346794 9.353486 44 H 7.264907 8.338174 3.664635 4.667074 7.150659 45 H 8.008648 6.741316 7.464021 9.318909 11.187813 46 H 5.527966 4.924958 4.392430 6.023754 9.496642 47 H 9.741283 8.536229 8.827640 10.760010 13.291289 48 H 7.847349 7.205681 6.459286 8.091248 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243166 0.000000 43 H 10.485038 7.610275 0.000000 44 H 5.812580 4.167134 9.292793 0.000000 45 H 11.663411 9.204553 2.256694 10.073626 0.000000 46 H 8.488637 7.991787 4.794800 7.426589 4.297770 47 H 13.212226 11.095343 4.704870 11.240342 2.452714 48 H 10.531465 10.134445 6.345760 8.960452 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798041387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1328 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3455 3150. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 2 cycles NFock= 2 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 0.000000583 -0.000003079 -0.000002067 2 9 0.000000417 -0.000002215 -0.000000453 3 9 -0.000000213 0.000001484 0.000000269 4 8 -0.000000281 0.000001459 0.000000621 5 7 0.000000254 -0.000000922 0.000002768 6 7 0.000000103 -0.000000276 -0.000001408 7 7 -0.000000271 0.000000482 0.000003842 8 7 -0.000000021 -0.000000853 0.000005274 9 7 -0.000000372 0.000002213 -0.000000576 10 6 0.000000046 0.000000133 0.000000174 11 6 0.000000116 -0.000000384 -0.000001582 12 6 0.000000176 -0.000001271 0.000001384 13 6 -0.000000004 0.000000469 0.000000215 14 6 -0.000000120 0.000001057 -0.000002736 15 6 0.000000250 -0.000001031 -0.000001685 16 6 0.000000056 -0.000000729 -0.000000068 17 6 -0.000000457 0.000001997 0.000000420 18 6 0.000000226 -0.000001220 -0.000001638 19 6 0.000000021 -0.000000391 -0.000000187 20 6 -0.000000453 0.000002339 0.000000622 21 6 0.000000160 -0.000001798 0.000004049 22 6 0.000000551 -0.000002767 -0.000001997 23 6 -0.000000195 0.000001161 0.000000214 24 6 0.000000092 -0.000000505 -0.000001408 25 6 -0.000000045 0.000000143 0.000005148 26 6 0.000000287 -0.000001382 -0.000001669 27 6 -0.000000160 0.000001100 -0.000000916 28 6 0.000000173 -0.000000684 -0.000001476 29 6 -0.000000302 0.000001800 -0.000000695 30 6 -0.000000141 0.000000906 -0.000000972 31 6 -0.000000287 0.000001627 -0.000000747 32 1 0.000000263 -0.000001304 -0.000001965 33 1 0.000000213 -0.000001440 0.000001413 34 1 0.000000387 -0.000002414 0.000001008 35 1 -0.000000293 0.000002006 -0.000002390 36 1 -0.000000220 0.000001546 -0.000002729 37 1 -0.000000026 0.000000690 -0.000003975 38 1 -0.000000320 0.000001525 0.000001812 39 1 -0.000000519 0.000002913 0.000000797 40 1 0.000000259 -0.000001330 -0.000000373 41 1 -0.000000632 0.000003552 0.000000855 42 1 0.000000388 -0.000002893 0.000003656 43 1 0.000000716 -0.000003764 -0.000002162 44 1 -0.000000380 0.000001243 0.000006084 45 1 0.000000513 -0.000002622 -0.000002045 46 1 -0.000000291 0.000001779 -0.000000712 47 1 0.000000280 -0.000001385 -0.000001667 48 1 -0.000000529 0.000003038 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000023 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 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.05256988D-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= 5.38259590D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 -0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 -0.00000 -0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 0.00000 -0.00000 -0.00000 1.10346 D12 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 D14 -2.07224 -0.00000 0.00000 -0.00000 -0.00000 -2.07224 D15 -0.01364 -0.00000 0.00000 -0.00000 -0.00000 -0.01364 D16 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11442 D19 0.03409 0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00000 -0.00000 -0.92028 D31 1.24953 -0.00000 0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00000 -0.00000 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00000 -0.00000 -2.99049 D34 -0.82067 -0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00000 -0.00000 1.22748 D36 1.17589 -0.00000 0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 -0.00000 -0.00000 -2.93749 D38 -0.88932 -0.00000 0.00000 -0.00000 -0.00000 -0.88933 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 0.00000 0.00000 -0.00000 -0.00000 1.12470 D44 -0.97528 0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 -0.00001 -0.00001 1.93367 D64 -1.23942 -0.00000 0.00000 -0.00001 -0.00001 -1.23943 D65 -2.16756 -0.00000 0.00000 -0.00001 -0.00001 -2.16757 D66 0.94253 -0.00000 0.00000 -0.00001 -0.00001 0.94252 D67 -0.10430 -0.00000 0.00000 -0.00001 -0.00001 -0.10431 D68 3.00579 -0.00000 0.00000 -0.00001 -0.00001 3.00578 D69 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 0.00000 0.00000 -3.13771 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06627 0.00000 0.00000 0.00002 0.00002 -3.06625 D90 0.07587 0.00000 0.00000 0.00002 0.00002 0.07589 D91 0.07836 0.00000 0.00000 0.00002 0.00002 0.07838 D92 -3.06268 -0.00000 0.00000 0.00002 0.00002 -3.06267 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 -0.00000 0.00000 0.00000 0.00000 0.00961 D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D106 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D112 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 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 0.000012 0.000004 NO Predicted change in Energy=-1.110252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750074 -1.716859 2.570085 2 9 0 -3.569147 -1.124053 1.740371 3 9 0 -7.011468 -1.113615 -1.428659 4 8 0 -0.871649 0.275446 -1.264310 5 7 0 -2.122076 2.042589 0.714933 6 7 0 1.547889 -1.021098 0.236554 7 7 0 -1.813707 2.737689 -0.402149 8 7 0 -3.474260 3.765177 0.724598 9 7 0 8.648135 0.957577 -1.666390 10 6 0 -1.559277 -0.214783 -0.140714 11 6 0 -0.888223 -1.566553 0.262686 12 6 0 -1.431736 0.804096 1.016686 13 6 0 -3.037258 -0.461099 -0.474549 14 6 0 -0.806520 -2.523756 -0.929610 15 6 0 0.476516 -1.386709 0.873054 16 6 0 -3.968857 -0.899544 0.467968 17 6 0 -3.518349 -0.256800 -1.770157 18 6 0 2.650208 -0.972059 1.061020 19 6 0 -5.304775 -1.125921 0.179644 20 6 0 -4.850672 -0.470461 -2.111021 21 6 0 -3.113242 2.666944 1.370248 22 6 0 2.403008 -1.318221 2.367228 23 6 0 -5.723118 -0.901925 -1.123836 24 6 0 3.945442 -0.566070 0.496039 25 6 0 -2.654868 3.758622 -0.352604 26 6 0 5.122851 -0.581240 1.259904 27 6 0 4.015311 -0.150131 -0.842162 28 6 0 6.332352 -0.190452 0.709798 29 6 0 5.219925 0.242388 -1.403890 30 6 0 6.388331 0.225259 -0.629194 31 6 0 7.633879 0.628814 -1.201121 32 1 0 -1.530538 -2.010852 1.029102 33 1 0 -0.372765 1.027418 1.169520 34 1 0 -1.852060 0.410578 1.942030 35 1 0 -0.151249 -2.114455 -1.699833 36 1 0 -1.797559 -2.688146 -1.360241 37 1 0 -0.407124 -3.488987 -0.607512 38 1 0 -1.065084 1.231415 -1.326217 39 1 0 -2.813435 0.072272 -2.525208 40 1 0 -5.990430 -1.464589 0.947106 41 1 0 -5.210727 -0.308476 -3.120721 42 1 0 -3.527667 2.296571 2.297590 43 1 0 3.086169 -1.357564 3.203591 44 1 0 -2.668040 4.520425 -1.120088 45 1 0 5.101849 -0.905903 2.294904 46 1 0 3.106827 -0.138627 -1.433635 47 1 0 7.236284 -0.207015 1.309232 48 1 0 5.262424 0.563497 -2.439288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437963 0.000000 3 F 8.751880 4.678936 0.000000 4 O 4.615393 4.273546 6.297133 0.000000 5 N 5.081760 3.629484 6.201836 2.933217 0.000000 6 N 2.562413 5.334427 8.720326 3.128543 4.804546 7 N 5.937184 4.752369 6.550038 2.773704 1.351343 8 N 7.162649 4.994533 6.399295 4.786184 2.189932 9 N 9.353059 12.853061 15.797770 9.552657 11.083564 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678119 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089019 6.382706 2.819894 5.028590 15 C 1.750357 4.145916 7.838519 3.024671 4.305550 16 C 5.230221 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258195 9.978304 4.400785 5.655314 19 C 6.536406 2.334154 2.345122 4.868412 4.522782 20 C 7.405040 4.111290 2.355485 4.135930 4.663332 21 C 5.965111 3.836208 6.109229 4.205342 1.342262 22 C 1.712383 6.008102 10.152980 5.143075 5.873799 23 C 7.497426 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637326 11.138139 5.197243 6.608161 25 C 7.079311 5.390451 6.623938 4.017909 2.090041 26 C 4.703976 8.722174 12.439996 6.560457 7.724664 27 C 4.975927 8.071060 11.084320 4.923587 6.700753 28 C 6.078850 9.998669 13.545582 7.484103 8.744361 29 C 6.293703 9.434051 12.306354 6.093263 7.850803 30 C 6.767360 10.324090 13.490232 7.287880 8.805475 31 C 8.192128 11.714637 14.750391 8.513100 10.042345 32 H 2.768077 2.334147 6.073403 3.304698 4.108406 33 H 3.279239 3.895068 7.443584 2.595742 2.072995 34 H 3.419290 2.311740 6.348559 3.355605 2.059644 35 H 4.382085 4.949538 6.938143 2.533828 5.195793 36 H 4.783440 3.898551 5.446896 3.106347 5.176051 37 H 3.817941 4.593894 7.066402 3.849431 5.940391 38 H 5.212321 4.606791 6.392899 0.977305 2.437525 39 H 6.470055 4.494158 4.498025 2.324151 3.854690 40 H 6.937729 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457060 42 H 5.872048 3.465960 6.136056 4.881241 2.131900 43 H 2.446991 6.818268 11.112135 6.188149 6.699275 44 H 8.012777 6.391740 7.120604 4.611688 3.131301 45 H 4.435236 8.691447 12.674404 7.053103 7.960842 46 H 4.906616 7.457480 10.165163 4.003548 6.059330 47 H 6.777927 10.852841 14.536726 8.520238 9.643278 48 H 7.117243 9.915342 12.429099 6.252231 8.165027 6 7 8 9 10 6 N 0.000000 7 N 5.082986 0.000000 8 N 6.954753 2.254490 0.000000 9 N 7.612480 10.687247 12.670908 0.000000 10 C 3.232175 2.974924 4.500667 10.387174 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580237 2.428534 3.609047 10.431982 1.547241 13 C 4.673631 3.425575 4.414786 11.831379 1.535104 14 C 3.026740 5.382885 7.028792 10.102129 2.553499 15 C 1.298708 4.886913 6.494043 8.872418 2.558435 16 C 5.522935 4.316392 4.697883 12.930309 2.577881 17 C 5.502527 3.707320 4.733080 12.227380 2.548493 18 C 1.377410 5.985786 7.750077 6.865667 4.442679 19 C 6.853701 5.239611 5.250771 14.227877 3.868017 20 C 6.837827 4.736626 5.279761 13.581413 3.844575 21 C 6.050872 2.198907 1.324127 12.266748 3.605851 22 C 2.315013 6.473063 7.942383 7.775020 4.817370 23 C 7.398135 5.389909 5.500537 14.501208 4.333159 24 C 2.454107 6.699952 8.594412 5.395640 5.552547 25 C 6.391870 1.323749 1.353444 11.718779 4.127126 26 C 3.744473 7.867245 9.648223 4.833092 6.837167 27 C 2.830263 6.520013 8.595234 4.834193 5.618918 28 C 4.879040 8.727469 10.574349 3.510996 7.937366 29 C 4.215603 7.530072 9.619218 3.511841 6.911020 30 C 5.072752 8.581216 10.565721 2.592061 7.974755 31 C 6.467488 9.713012 11.701962 1.163303 9.292483 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959013 2.733402 4.160835 9.456421 2.160460 34 H 4.064234 3.303346 3.920077 11.116384 2.194224 35 H 2.798587 5.290657 7.175677 9.320282 2.832340 36 H 4.064582 5.509799 6.985932 11.067861 2.767950 37 H 3.259601 6.386873 7.987786 10.143513 3.502252 38 H 3.787307 1.919167 4.053384 9.723031 1.934201 39 H 5.276735 3.551237 4.963413 11.527746 2.709451 40 H 7.584709 6.076565 5.807845 15.066016 4.730802 41 H 7.580106 5.311262 5.864848 13.992356 4.714054 42 H 6.404378 3.228132 2.152663 12.874634 4.015817 43 H 3.358992 7.333570 8.684878 7.746745 5.836994 44 H 7.093871 2.103204 2.150176 11.876369 4.960919 45 H 4.108614 8.268904 9.891132 5.633876 7.126042 46 H 2.449199 5.792134 7.950369 5.653488 4.842517 47 H 5.845615 9.669666 11.438350 3.493412 8.914275 48 H 4.844465 7.677804 9.828050 3.495098 7.240495 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908897 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819905 4.490298 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451849 5.913233 4.280110 2.220856 19 C 4.439255 4.407498 2.451855 4.839286 5.828564 20 C 4.747305 4.805847 2.442662 4.686888 6.174394 21 C 4.909165 2.534299 3.632314 6.128106 5.437432 22 C 3.914456 4.586225 6.197326 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180830 6.531314 24 C 4.941632 5.573371 7.050613 5.333493 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703799 8.343269 6.612471 4.731475 27 C 5.222220 5.834054 7.068986 5.375109 4.122397 28 C 7.364120 7.833541 9.448043 7.687357 5.979005 29 C 6.584771 7.100654 8.339043 6.647897 5.508027 30 C 7.546805 8.012329 9.451810 7.707997 6.309100 31 C 8.921244 9.334600 10.751232 9.014031 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767350 1.089858 2.829199 4.236719 3.129731 35 H 2.166750 4.187727 3.544567 1.090940 2.746534 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703021 4.012902 1.093130 2.718910 38 H 3.222501 2.409612 2.734852 3.784899 3.750719 39 H 3.763581 3.871650 2.130677 3.648700 4.949808 40 H 5.148917 5.092491 3.427728 5.613985 6.467839 41 H 5.631540 5.712856 3.427753 5.394949 7.032607 42 H 5.102081 2.874217 3.940812 6.407419 5.623996 43 H 4.948575 5.465052 7.199217 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982483 45 H 6.359821 6.873548 8.608877 6.922699 4.862770 46 H 4.569124 5.243220 6.226846 4.610549 3.714439 47 H 8.303686 8.731694 10.430344 8.664086 6.875782 48 H 7.047569 7.537467 8.590385 6.974406 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824827 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159451 2.425487 0.000000 21 C 3.777039 4.309819 6.823147 4.539402 4.998120 22 C 6.662068 7.301168 1.373723 8.014513 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921371 7.806374 1.470258 9.272542 9.174830 25 C 4.909014 4.344960 7.247173 5.582477 5.079245 26 C 9.131683 9.162798 2.511226 10.497572 10.528369 27 C 8.125578 7.591350 2.482171 9.426572 8.962046 28 C 10.328418 10.158292 3.780536 11.686697 11.536700 29 C 9.446777 8.760182 3.762194 10.730758 10.120529 30 C 10.475700 9.983812 4.273635 11.798671 11.357597 31 C 11.821389 11.201800 5.702372 13.129904 12.565840 32 H 2.737751 3.855378 4.307987 3.968570 4.822495 33 H 4.139715 4.492841 3.626024 5.471877 5.749542 34 H 2.893114 4.123378 4.791480 4.169900 5.118117 35 H 4.555163 3.846192 4.095795 5.573909 4.995635 36 H 3.354993 3.006758 5.346971 4.136708 3.847505 37 H 4.532970 4.634490 4.297232 5.494605 5.578275 38 H 4.023927 2.903511 4.935341 5.079334 4.224094 39 H 3.352392 1.084110 6.618388 3.867643 2.148591 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709086 4.802745 7.097830 4.399688 5.370536 43 H 7.580687 8.340834 2.220199 8.922211 9.592992 44 H 5.795697 4.895661 7.950369 6.365759 5.536675 45 H 9.252861 9.552689 2.745430 10.621702 10.892862 46 H 7.366166 6.634770 2.669534 8.621628 7.993169 47 H 11.257998 11.186923 4.656070 12.625312 12.564315 48 H 9.788216 8.844354 4.629661 11.017197 10.171112 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076291 8.854082 0.000000 24 C 7.812915 2.538933 9.809070 0.000000 25 C 2.090476 7.665112 5.632908 7.936451 0.000000 26 C 8.854157 3.027681 11.109460 1.403571 9.051381 27 C 7.977903 3.776790 9.771466 1.403093 7.746568 28 C 9.890408 4.411200 12.214859 2.425722 9.873906 29 C 9.111311 4.959017 11.006275 2.426446 8.688007 30 C 10.011967 5.219547 12.173842 2.803580 9.712909 31 C 11.236839 6.624657 13.444647 4.232337 10.787679 32 H 4.950061 4.212256 4.841755 5.688400 6.038216 33 H 3.199774 3.826414 6.132547 4.651848 3.870960 34 H 2.647395 4.612499 5.109529 6.054400 4.137541 35 H 6.407853 4.868183 5.731294 4.899206 6.525042 36 H 6.153339 5.780613 4.319315 6.397737 6.581119 37 H 7.009286 4.632294 5.934583 5.357807 7.592441 38 H 3.677856 5.671847 5.127317 5.626450 3.140400 39 H 4.690073 7.285650 3.373301 7.430870 4.281884 40 H 5.052407 8.513987 2.162603 9.986608 6.332231 41 H 5.781122 9.439605 2.145291 9.847981 5.544021 42 H 1.081150 6.945825 5.172672 8.202905 3.150063 43 H 7.615150 1.080629 9.825364 2.948838 8.472390 44 H 3.136140 8.483318 6.223776 8.498378 1.081456 45 H 9.005995 2.731113 11.351992 2.165336 9.430469 46 H 7.377144 4.041456 8.868288 2.147004 7.039482 47 H 10.741324 5.070965 13.204121 3.408789 10.785308 48 H 9.438688 5.900824 11.160645 3.409767 8.789004 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077181 7.520990 8.393963 33 H 5.726932 4.968772 6.830311 6.206198 7.042105 34 H 7.078021 6.518601 8.298448 7.825372 8.634210 35 H 6.239144 4.685551 7.179498 5.872972 7.027562 36 H 7.693912 6.363913 8.753228 7.604934 8.719585 37 H 6.520955 5.546256 7.618148 6.798607 7.744308 38 H 6.947249 5.287097 7.803148 6.362825 7.553250 39 H 8.816960 7.036611 9.704624 8.113025 9.396317 40 H 11.152720 10.249104 12.390751 11.580717 12.592618 41 H 11.227070 9.504561 12.162627 10.585342 11.875636 42 H 9.175513 8.528828 10.292052 9.718075 10.544354 43 H 2.920389 4.323114 4.256625 5.323686 5.300928 44 H 9.611936 8.158340 10.322204 8.977869 10.035301 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359736 3.254418 0.000000 34 H 9.995503 2.607707 1.779207 0.000000 35 H 8.269369 3.059453 4.260707 4.746758 0.000000 36 H 9.998979 2.497796 4.715416 4.528802 1.776171 37 H 9.053529 2.474964 4.853549 4.877972 1.774253 38 H 8.720707 4.034410 2.598004 3.460426 3.488485 39 H 10.545584 4.314899 4.529922 4.582020 3.542634 40 H 13.950592 4.493970 6.149612 4.651046 6.443962 41 H 13.021033 5.801974 6.602777 6.117935 5.556870 42 H 11.815350 4.914415 3.582833 2.547754 6.843737 43 H 6.635424 5.144820 4.667956 5.394810 5.924299 44 H 11.012753 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841909 5.914019 7.086218 6.709214 46 H 4.597525 5.574536 4.499293 6.023894 3.819661 47 H 2.675549 8.954857 7.709797 9.131256 8.201733 48 H 2.676028 8.049927 6.707762 8.356746 6.084905 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163710 4.706427 2.416180 0.000000 40 H 4.939748 6.139082 6.057679 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420312 7.186800 4.508975 5.358826 4.694180 43 H 6.815410 5.592009 6.667449 8.346790 9.353493 44 H 7.264909 8.338174 3.664634 4.667072 7.150661 45 H 8.008639 6.741300 7.464027 9.318907 11.187821 46 H 5.527969 4.924961 4.392424 6.023746 9.496641 47 H 9.741274 8.536213 8.827648 10.760009 13.291297 48 H 7.847349 7.205678 6.459287 8.091241 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610281 0.000000 44 H 5.812578 4.167134 9.292786 0.000000 45 H 11.663410 9.204585 2.256695 10.073647 0.000000 46 H 8.488629 7.991792 4.794799 7.426585 4.297770 47 H 13.212224 11.095378 4.704871 11.240369 2.452714 48 H 10.531456 10.134459 6.345758 8.960458 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795753614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2153 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2406 720. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000596 -0.000003070 -0.000002140 2 9 0.000000397 -0.000002199 -0.000000512 3 9 -0.000000291 0.000001478 0.000000258 4 8 -0.000000280 0.000001437 0.000000618 5 7 0.000000070 -0.000000999 0.000003128 6 7 0.000000114 -0.000000218 -0.000001459 7 7 -0.000000157 0.000000362 0.000003717 8 7 0.000000104 -0.000001063 0.000005339 9 7 -0.000000395 0.000002215 -0.000000567 10 6 -0.000000046 0.000000055 0.000000183 11 6 0.000000067 -0.000000327 -0.000001571 12 6 0.000000189 -0.000001298 0.000001387 13 6 -0.000000128 0.000000454 0.000000170 14 6 -0.000000113 0.000001056 -0.000002741 15 6 0.000000188 -0.000001115 -0.000001601 16 6 0.000000134 -0.000000692 -0.000000155 17 6 -0.000000310 0.000001976 0.000000619 18 6 0.000000241 -0.000001221 -0.000001617 19 6 0.000000144 -0.000000390 -0.000000055 20 6 -0.000000422 0.000002365 0.000000547 21 6 0.000000214 -0.000001708 0.000003916 22 6 0.000000556 -0.000002800 -0.000001971 23 6 -0.000000246 0.000001151 0.000000223 24 6 0.000000139 -0.000000502 -0.000001396 25 6 -0.000000265 0.000000448 0.000005172 26 6 0.000000260 -0.000001387 -0.000001668 27 6 -0.000000185 0.000001083 -0.000000908 28 6 0.000000151 -0.000000717 -0.000001348 29 6 -0.000000386 0.000001798 -0.000000765 30 6 -0.000000194 0.000000900 -0.000000949 31 6 -0.000000119 0.000001674 -0.000000818 32 1 0.000000288 -0.000001284 -0.000001986 33 1 0.000000224 -0.000001425 0.000001415 34 1 0.000000415 -0.000002385 0.000000958 35 1 -0.000000295 0.000002000 -0.000002389 36 1 -0.000000198 0.000001550 -0.000002721 37 1 -0.000000026 0.000000689 -0.000003972 38 1 -0.000000311 0.000001539 0.000001799 39 1 -0.000000532 0.000002903 0.000000781 40 1 0.000000227 -0.000001328 -0.000000385 41 1 -0.000000656 0.000003554 0.000000817 42 1 0.000000460 -0.000002859 0.000003548 43 1 0.000000711 -0.000003765 -0.000002169 44 1 -0.000000356 0.000001227 0.000006061 45 1 0.000000521 -0.000002607 -0.000002061 46 1 -0.000000288 0.000001768 -0.000000716 47 1 0.000000300 -0.000001365 -0.000001668 48 1 -0.000000515 0.000003043 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000026 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=-1.11D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-9.95686721D-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= 5.38259589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94725 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 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0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.905589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750069 -1.716912 2.570062 2 9 0 -3.569137 -1.124051 1.740373 3 9 0 -7.011483 -1.113585 -1.428631 4 8 0 -0.871654 0.275438 -1.264325 5 7 0 -2.122055 2.042582 0.714934 6 7 0 1.547884 -1.021104 0.236544 7 7 0 -1.813694 2.737683 -0.402150 8 7 0 -3.474226 3.765180 0.724618 9 7 0 8.648127 0.957614 -1.666367 10 6 0 -1.559276 -0.214790 -0.140725 11 6 0 -0.888226 -1.566565 0.262666 12 6 0 -1.431719 0.804084 1.016677 13 6 0 -3.037260 -0.461097 -0.474550 14 6 0 -0.806526 -2.523761 -0.929636 15 6 0 0.476513 -1.386731 0.873037 16 6 0 -3.968856 -0.899537 0.467974 17 6 0 -3.518360 -0.256793 -1.770154 18 6 0 2.650203 -0.972075 1.061013 19 6 0 -5.304777 -1.125904 0.179660 20 6 0 -4.850687 -0.470445 -2.111009 21 6 0 -3.113209 2.666943 1.370262 22 6 0 2.403002 -1.318265 2.367214 23 6 0 -5.723129 -0.901904 -1.123818 24 6 0 3.945435 -0.566072 0.496040 25 6 0 -2.654847 3.758622 -0.352593 26 6 0 5.122828 -0.581158 1.259933 27 6 0 4.015321 -0.150202 -0.842181 28 6 0 6.332329 -0.190360 0.709832 29 6 0 5.219935 0.242326 -1.403904 30 6 0 6.388324 0.225278 -0.629182 31 6 0 7.633872 0.628843 -1.201103 32 1 0 -1.530544 -2.010866 1.029078 33 1 0 -0.372746 1.027399 1.169503 34 1 0 -1.852038 0.410566 1.942023 35 1 0 -0.151251 -2.114459 -1.699855 36 1 0 -1.797566 -2.688142 -1.360270 37 1 0 -0.407137 -3.488996 -0.607544 38 1 0 -1.065085 1.231407 -1.326229 39 1 0 -2.813450 0.072275 -2.525210 40 1 0 -5.990429 -1.464569 0.947126 41 1 0 -5.210749 -0.308455 -3.120706 42 1 0 -3.527625 2.296571 2.297608 43 1 0 3.086163 -1.357629 3.203576 44 1 0 -2.668022 4.520426 -1.120075 45 1 0 5.101814 -0.905756 2.294953 46 1 0 3.106850 -0.138761 -1.433675 47 1 0 7.236247 -0.206857 1.309288 48 1 0 5.262445 0.563379 -2.439320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437952 0.000000 3 F 8.751871 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081771 3.629481 6.201836 2.933218 0.000000 6 N 2.562413 5.334417 8.720329 3.128545 4.804528 7 N 5.937200 4.752365 6.550034 2.773704 1.351343 8 N 7.162658 4.994531 6.399298 4.786186 2.189932 9 N 9.353060 12.853044 15.797777 9.552655 11.083527 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678128 2.968164 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089029 6.382717 2.819889 5.028590 15 C 1.750356 4.145908 7.838518 3.024678 4.305547 16 C 5.230214 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258180 9.978303 4.400791 5.655296 19 C 6.536396 2.334154 2.345122 4.868412 4.522781 20 C 7.405037 4.111290 2.355485 4.135930 4.663334 21 C 5.965117 3.836207 6.109234 4.205344 1.342262 22 C 1.712383 6.008086 10.152973 5.143086 5.873795 23 C 7.497419 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637310 11.138141 5.197247 6.608134 25 C 7.079325 5.390448 6.623937 4.017911 2.090042 26 C 4.703976 8.722145 12.439990 6.560446 7.724595 27 C 4.975928 8.071058 11.084333 4.923606 6.700768 28 C 6.078852 9.998641 13.545578 7.484092 8.744293 29 C 6.293705 9.434047 12.306368 6.093277 7.850809 30 C 6.767361 10.324074 13.490237 7.287880 8.805441 31 C 8.192130 11.714620 14.750398 8.513099 10.042309 32 H 2.768074 2.334148 6.073396 3.304697 4.108408 33 H 3.279257 3.895067 7.443584 2.595741 2.072996 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382078 4.949547 6.938162 2.533825 5.195792 36 H 4.783434 3.898568 5.446910 3.106336 5.176052 37 H 3.817930 4.593901 7.066410 3.849429 5.940391 38 H 5.212337 4.606789 6.392896 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854694 40 H 6.937717 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755505 5.457063 42 H 5.872048 3.465961 6.136064 4.881243 2.131899 43 H 2.446990 6.818251 11.112127 6.188163 6.699277 44 H 8.012793 6.391736 7.120600 4.611689 3.131302 45 H 4.435239 8.691410 12.674393 7.053084 7.960744 46 H 4.906617 7.457492 10.165184 4.003590 6.059391 47 H 6.777928 10.852806 14.536718 8.520220 9.643187 48 H 7.117245 9.915347 12.429120 6.252255 8.165060 6 7 8 9 10 6 N 0.000000 7 N 5.082973 0.000000 8 N 6.954734 2.254490 0.000000 9 N 7.612480 10.687216 12.670860 0.000000 10 C 3.232169 2.974924 4.500669 10.387165 0.000000 11 C 2.496567 4.452530 5.943761 10.051601 1.562155 12 C 3.580218 2.428534 3.609047 10.431951 1.547242 13 C 4.673630 3.425573 4.414789 11.831376 1.535104 14 C 3.026748 5.382882 7.028795 10.102139 2.553499 15 C 1.298708 4.886915 6.494039 8.872418 2.558436 16 C 5.522931 4.316389 4.697884 12.930301 2.577881 17 C 5.502531 3.707319 4.733086 12.227386 2.548493 18 C 1.377410 5.985777 7.750057 6.865668 4.442676 19 C 6.853699 5.239606 5.250771 14.227874 3.868017 20 C 6.837832 4.736624 5.279767 13.581422 3.844575 21 C 6.050851 2.198907 1.324127 12.266701 3.605853 22 C 2.315013 6.473068 7.942377 7.775023 4.817371 23 C 7.398137 5.389905 5.500541 14.501213 4.333159 24 C 2.454108 6.699934 8.594380 5.395640 5.552541 25 C 6.391856 1.323749 1.353444 11.718740 4.127126 26 C 3.744476 7.867182 9.648138 4.833093 6.837147 27 C 2.830259 6.520040 8.595255 4.834194 5.618928 28 C 4.879042 8.727407 10.574263 3.510996 7.937347 29 C 4.215600 7.530089 9.619228 3.511841 6.911025 30 C 5.072751 8.581189 10.565679 2.592061 7.974747 31 C 6.467488 9.712982 11.701917 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939956 2.143631 33 H 2.958986 2.733403 4.160835 9.456383 2.160460 34 H 4.064211 3.303346 3.920077 11.116349 2.194224 35 H 2.798594 5.290655 7.175680 9.320290 2.832341 36 H 4.064587 5.509794 6.985937 11.067869 2.767949 37 H 3.259614 6.386871 7.987788 10.143533 3.502252 38 H 3.787305 1.919167 4.053386 9.723021 1.934200 39 H 5.276742 3.551238 4.963421 11.527757 2.709451 40 H 7.584705 6.076560 5.807844 15.066009 4.730802 41 H 7.580113 5.311260 5.864855 13.992372 4.714054 42 H 6.404354 3.228132 2.152663 12.874581 4.015819 43 H 3.358992 7.333583 8.684878 7.746750 5.836997 44 H 7.093859 2.103204 2.150176 11.876333 4.960919 45 H 4.108621 8.268813 9.891009 5.633875 7.126014 46 H 2.449191 5.792212 7.950443 5.653489 4.842544 47 H 5.845618 9.669579 11.438232 3.493412 8.914248 48 H 4.844461 7.677851 9.828095 3.495099 7.240509 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875486 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819915 4.490294 17 C 3.572879 3.639500 1.397064 3.633133 4.921608 18 C 3.675767 4.451831 5.913230 4.280116 2.220857 19 C 4.439256 4.407497 2.451854 4.839298 5.828560 20 C 4.747305 4.805848 2.442662 4.686895 6.174396 21 C 4.909166 2.534299 3.632318 6.128110 5.437426 22 C 3.914456 4.586219 6.197323 4.756419 2.438978 23 C 5.073499 5.090021 2.798169 5.180841 6.531313 24 C 4.941633 5.573346 7.050610 5.333502 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172386 6.703742 8.343254 6.612500 4.731478 27 C 5.222217 5.834061 7.068997 5.375095 4.122395 28 C 7.364124 7.833487 9.448030 7.687384 5.979007 29 C 6.584768 7.100654 8.339051 6.647887 5.508025 30 C 7.546806 8.012299 9.451807 7.708006 6.309100 31 C 8.921244 9.334570 10.751228 9.014041 7.719610 32 H 1.094241 2.816712 2.633036 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829200 4.236720 3.129721 35 H 2.166750 4.187724 3.544577 1.090940 2.746534 36 H 2.172269 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222501 2.409612 2.734850 3.784895 3.750725 39 H 3.763580 3.871651 2.130677 3.648699 4.949812 40 H 5.148918 5.092491 3.427728 5.613998 6.467835 41 H 5.631540 5.712858 3.427753 5.394955 7.032610 42 H 5.102081 2.874217 3.940818 6.407424 5.623987 43 H 4.948573 5.465052 7.199215 5.796235 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982485 45 H 6.359831 6.873471 8.608856 6.922745 4.862776 46 H 4.569117 5.243261 6.226870 4.610509 3.714435 47 H 8.303691 8.731624 10.430324 8.664123 6.875785 48 H 7.047564 7.537486 8.590401 6.974381 6.138386 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645969 6.824830 0.000000 19 C 1.385298 2.783597 8.005133 0.000000 20 C 2.759147 1.391733 8.159455 2.425487 0.000000 21 C 3.777041 4.309826 6.823123 4.539405 4.998127 22 C 6.662059 7.301169 1.373723 8.014503 8.566754 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806378 1.470258 9.272537 9.174836 25 C 4.909012 4.344962 7.247161 5.582474 5.079246 26 C 9.131664 9.162793 2.511227 10.497556 10.528366 27 C 8.125583 7.591367 2.482171 9.426579 8.962063 28 C 10.328400 10.158289 3.780537 11.686683 11.536699 29 C 9.446780 8.760197 3.762194 10.730764 10.120546 30 C 10.475693 9.983817 4.273635 11.798666 11.357605 31 C 11.821381 11.201806 5.702373 13.129900 12.565849 32 H 2.737747 3.855372 4.307987 3.968565 4.822488 33 H 4.139715 4.492841 3.626002 5.471877 5.749543 34 H 2.893114 4.123380 4.791456 4.169901 5.118119 35 H 4.555175 3.846204 4.095800 5.573925 4.995651 36 H 3.355009 3.006758 5.346975 4.136726 3.847510 37 H 4.532977 4.634491 4.297243 5.494613 5.578279 38 H 4.023925 2.903510 4.935344 5.079331 4.224093 39 H 3.352392 1.084110 6.618396 3.867643 2.148591 40 H 2.153045 3.866970 8.655405 1.083428 3.411669 41 H 3.843214 2.165834 8.928702 3.401393 1.084146 42 H 3.709091 4.802754 7.097801 4.399694 5.370546 43 H 7.580677 8.340837 2.220200 8.922200 9.592992 44 H 5.795694 4.895662 7.950361 6.365755 5.536675 45 H 9.252835 9.552678 2.745433 10.621679 10.892854 46 H 7.366184 6.634799 2.669533 8.621645 7.993196 47 H 11.257973 11.186914 4.656071 12.625292 12.564309 48 H 9.788228 8.844378 4.629661 11.017210 10.171137 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 5.076296 8.854077 0.000000 24 C 7.812881 2.538934 9.809070 0.000000 25 C 2.090476 7.665114 5.632907 7.936428 0.000000 26 C 8.854075 3.027680 11.109452 1.403571 9.051307 27 C 7.977917 3.776792 9.771478 1.403093 7.746596 28 C 9.890325 4.411200 12.214853 2.425722 9.873831 29 C 9.111314 4.959020 11.006287 2.426447 8.688025 30 C 10.011924 5.219549 12.173845 2.803580 9.712876 31 C 11.236793 6.624659 13.444651 4.232337 10.787642 32 H 4.950064 4.212255 4.841749 5.688401 6.038218 33 H 3.199773 3.826412 6.132547 4.651816 3.870961 34 H 2.647395 4.612484 5.109530 6.054369 4.137541 35 H 6.407856 4.868181 5.731312 4.899214 6.525043 36 H 6.153345 5.780612 4.319329 6.397744 6.581118 37 H 7.009289 4.632293 5.934590 5.357823 7.592442 38 H 3.677858 5.671858 5.127315 5.626448 3.140402 39 H 4.690081 7.285656 3.373301 7.430880 4.281889 40 H 5.052408 8.513974 2.162603 9.986600 6.332227 41 H 5.781129 9.439607 2.145292 9.847991 5.544024 42 H 1.081150 6.945806 5.172681 8.202866 3.150063 43 H 7.615145 1.080629 9.825358 2.948840 8.472400 44 H 3.136140 8.483324 6.223773 8.498359 1.081456 45 H 9.005878 2.731111 11.351978 2.165337 9.430361 46 H 7.377206 4.041459 8.868310 2.147003 7.039565 47 H 10.741214 5.070965 13.204110 3.408790 10.785204 48 H 9.438722 5.900827 11.160665 3.409767 8.789057 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809164 6.141686 8.077186 7.520987 8.393964 33 H 5.726864 4.968778 6.830246 6.206194 7.042068 34 H 7.077960 6.518601 8.298389 7.825365 8.634176 35 H 6.239172 4.685534 7.179523 5.872960 7.027571 36 H 7.693939 6.363899 8.753252 7.604924 8.719593 37 H 6.521005 5.546236 7.618194 6.798595 7.744326 38 H 6.947222 5.287124 7.803121 6.362844 7.553243 39 H 8.816960 7.036633 9.704625 8.113046 9.396328 40 H 11.152701 10.249108 12.390734 11.580721 12.592611 41 H 11.227073 9.504582 12.162631 10.585363 11.875649 42 H 9.175425 8.528834 10.291965 9.718071 10.544306 43 H 2.920387 4.323120 4.256626 5.323693 5.300933 44 H 9.611865 8.158374 10.322131 8.977893 10.035271 45 H 1.084930 3.404841 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359698 3.254424 0.000000 34 H 9.995468 2.607712 1.779207 0.000000 35 H 8.269377 3.059453 4.260698 4.746757 0.000000 36 H 9.998987 2.497797 4.715412 4.528807 1.776171 37 H 9.053548 2.474963 4.853546 4.877972 1.774253 38 H 8.720699 4.034410 2.598005 3.460426 3.488482 39 H 10.545594 4.314892 4.529923 4.582022 3.542643 40 H 13.950586 4.493967 6.149611 4.651046 6.443979 41 H 13.021047 5.801967 6.602777 6.117937 5.556886 42 H 11.815300 4.914419 3.582831 2.547754 6.843741 43 H 6.635429 5.144817 4.667962 5.394799 5.924295 44 H 11.012720 6.969254 4.765679 5.189724 7.119830 45 H 4.581345 6.841921 5.913927 7.086136 6.709258 46 H 4.597525 5.574527 4.499339 6.023925 3.819615 47 H 2.675549 8.954864 7.709715 9.131182 8.201769 48 H 2.676029 8.049921 6.707779 8.356757 6.084877 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987550 4.819919 0.000000 39 H 3.163702 4.706425 2.416179 0.000000 40 H 4.939768 6.139092 6.057676 4.950980 0.000000 41 H 4.517948 6.285420 4.772615 2.499322 4.300204 42 H 6.420322 7.186803 4.508976 5.358834 4.694185 43 H 6.815406 5.592003 6.667466 8.346798 9.353477 44 H 7.264905 8.338173 3.664635 4.667076 7.150656 45 H 8.008683 6.741377 7.463985 9.318901 11.187795 46 H 5.527932 4.924904 4.392487 6.023781 9.496656 47 H 9.741308 8.536275 8.827608 10.760004 13.291274 48 H 7.847324 7.205645 6.459325 8.091270 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610266 0.000000 44 H 5.812579 4.167134 9.292800 0.000000 45 H 11.663407 9.204462 2.256686 10.073541 0.000000 46 H 8.488658 7.991844 4.794806 7.426675 4.297771 47 H 13.212224 11.095263 4.704869 11.240265 2.452712 48 H 10.531485 10.134484 6.345766 8.960521 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799519322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3187 622. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000607 -0.000003103 -0.000002084 2 9 0.000000399 -0.000002217 -0.000000451 3 9 -0.000000314 0.000001475 0.000000229 4 8 -0.000000280 0.000001520 0.000000605 5 7 -0.000000056 -0.000000822 0.000002979 6 7 0.000000012 -0.000000386 -0.000001414 7 7 -0.000000046 0.000000352 0.000003768 8 7 0.000000059 -0.000001010 0.000005431 9 7 -0.000000424 0.000002194 -0.000000551 10 6 -0.000000033 0.000000113 0.000000237 11 6 0.000000164 -0.000000422 -0.000001576 12 6 0.000000217 -0.000001259 0.000001310 13 6 -0.000000123 0.000000429 0.000000226 14 6 -0.000000154 0.000001084 -0.000002727 15 6 0.000000208 -0.000000919 -0.000001713 16 6 0.000000220 -0.000000662 -0.000000213 17 6 -0.000000355 0.000001995 0.000000557 18 6 0.000000330 -0.000001172 -0.000001566 19 6 -0.000000034 -0.000000397 -0.000000196 20 6 -0.000000411 0.000002359 0.000000546 21 6 0.000000261 -0.000001795 0.000003899 22 6 0.000000527 -0.000002756 -0.000001968 23 6 -0.000000140 0.000001135 0.000000343 24 6 0.000000126 -0.000000513 -0.000001419 25 6 -0.000000198 0.000000238 0.000005135 26 6 0.000000282 -0.000001378 -0.000001709 27 6 -0.000000167 0.000001098 -0.000000871 28 6 0.000000131 -0.000000691 -0.000001544 29 6 -0.000000266 0.000001823 -0.000000658 30 6 -0.000000151 0.000000891 -0.000000930 31 6 -0.000000226 0.000001652 -0.000000786 32 1 0.000000296 -0.000001335 -0.000001963 33 1 0.000000202 -0.000001427 0.000001413 34 1 0.000000388 -0.000002394 0.000000984 35 1 -0.000000302 0.000001995 -0.000002380 36 1 -0.000000216 0.000001542 -0.000002735 37 1 -0.000000022 0.000000675 -0.000003985 38 1 -0.000000284 0.000001535 0.000001786 39 1 -0.000000542 0.000002912 0.000000788 40 1 0.000000271 -0.000001331 -0.000000366 41 1 -0.000000650 0.000003550 0.000000839 42 1 0.000000393 -0.000002859 0.000003589 43 1 0.000000734 -0.000003771 -0.000002166 44 1 -0.000000371 0.000001248 0.000006068 45 1 0.000000492 -0.000002642 -0.000002037 46 1 -0.000000307 0.000001796 -0.000000733 47 1 0.000000283 -0.000001396 -0.000001669 48 1 -0.000000531 0.000003047 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001649 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 0.000000033 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= -8.05D-11 DEPred=-9.91D-12 R= 8.13D+00 Trust test= 8.13D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.84513313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35010 0.64990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23593 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.713479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716892 2.570074 2 9 0 -3.569141 -1.124046 1.740375 3 9 0 -7.011478 -1.113599 -1.428638 4 8 0 -0.871652 0.275435 -1.264322 5 7 0 -2.122061 2.042586 0.714926 6 7 0 1.547885 -1.021103 0.236550 7 7 0 -1.813696 2.737683 -0.402160 8 7 0 -3.474234 3.765182 0.724599 9 7 0 8.648127 0.957611 -1.666373 10 6 0 -1.559276 -0.214789 -0.140722 11 6 0 -0.888226 -1.566562 0.262677 12 6 0 -1.431724 0.804091 1.016677 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806525 -2.523764 -0.929620 15 6 0 0.476514 -1.386722 0.873046 16 6 0 -3.968857 -0.899538 0.467974 17 6 0 -3.518356 -0.256801 -1.770155 18 6 0 2.650205 -0.972070 1.061017 19 6 0 -5.304777 -1.125909 0.179657 20 6 0 -4.850681 -0.470456 -2.111012 21 6 0 -3.113218 2.666948 1.370248 22 6 0 2.403005 -1.318249 2.367221 23 6 0 -5.723125 -0.901914 -1.123822 24 6 0 3.945437 -0.566072 0.496041 25 6 0 -2.654851 3.758621 -0.352610 26 6 0 5.122841 -0.581215 1.259915 27 6 0 4.015311 -0.150147 -0.842165 28 6 0 6.332341 -0.190419 0.709813 29 6 0 5.219924 0.242380 -1.403889 30 6 0 6.388324 0.225276 -0.629184 31 6 0 7.633872 0.628840 -1.201107 32 1 0 -1.530542 -2.010859 1.029092 33 1 0 -0.372752 1.027408 1.169505 34 1 0 -1.852046 0.410575 1.942023 35 1 0 -0.151251 -2.114464 -1.699841 36 1 0 -1.797565 -2.688149 -1.360252 37 1 0 -0.407134 -3.488996 -0.607523 38 1 0 -1.065083 1.231405 -1.326229 39 1 0 -2.813445 0.072266 -2.525210 40 1 0 -5.990430 -1.464572 0.947123 41 1 0 -5.210741 -0.308471 -3.120711 42 1 0 -3.527637 2.296579 2.297594 43 1 0 3.086167 -1.357603 3.203583 44 1 0 -2.668024 4.520422 -1.120095 45 1 0 5.101836 -0.905863 2.294920 46 1 0 3.106831 -0.138663 -1.433645 47 1 0 7.236268 -0.206961 1.309254 48 1 0 5.262426 0.563477 -2.439291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081771 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128544 4.804533 7 N 5.937197 4.752367 6.550035 2.773704 1.351343 8 N 7.162658 4.994533 6.399299 4.786185 2.189932 9 N 9.353059 12.853048 15.797774 9.552654 11.083533 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089025 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258185 9.978303 4.400789 5.655303 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965119 3.836209 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143084 5.873799 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637315 11.138140 5.197245 6.608142 25 C 7.079323 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722159 12.439994 6.560454 7.724633 27 C 4.975927 8.071053 11.084326 4.923591 6.700742 28 C 6.078851 9.998653 13.545581 7.484099 8.744327 29 C 6.293704 9.434043 12.306360 6.093264 7.850787 30 C 6.767360 10.324078 13.490234 7.287878 8.805448 31 C 8.192129 11.714624 14.750395 8.513097 10.042315 32 H 2.768075 2.334148 6.073399 3.304698 4.108408 33 H 3.279254 3.895067 7.443584 2.595742 2.072995 34 H 3.419295 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949544 6.938155 2.533826 5.195792 36 H 4.783435 3.898562 5.446905 3.106340 5.176052 37 H 3.817931 4.593898 7.066407 3.849430 5.940391 38 H 5.212333 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465963 6.136063 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188159 6.699278 44 H 8.012790 6.391738 7.120602 4.611688 3.131301 45 H 4.435237 8.691430 12.674400 7.053100 7.960805 46 H 4.906616 7.457478 10.165171 4.003558 6.059333 47 H 6.777928 10.852823 14.536723 8.520233 9.643237 48 H 7.117244 9.915337 12.429108 6.252234 8.165017 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954739 2.254490 0.000000 9 N 7.612480 10.687218 12.670866 0.000000 10 C 3.232170 2.974924 4.500668 10.387165 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580223 2.428534 3.609047 10.431957 1.547241 13 C 4.673630 3.425574 4.414789 11.831375 1.535104 14 C 3.026746 5.382883 7.028795 10.102139 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930302 2.577881 17 C 5.502529 3.707319 4.733085 12.227382 2.548493 18 C 1.377410 5.985780 7.750064 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227874 3.868017 20 C 6.837830 4.736624 5.279766 13.581417 3.844575 21 C 6.050857 2.198907 1.324127 12.266708 3.605853 22 C 2.315013 6.473069 7.942381 7.775021 4.817372 23 C 7.398136 5.389907 5.500541 14.501210 4.333159 24 C 2.454108 6.699938 8.594389 5.395640 5.552543 25 C 6.391859 1.323749 1.353444 11.718743 4.127126 26 C 3.744474 7.867218 9.648183 4.833093 6.837159 27 C 2.830261 6.520007 8.595222 4.834193 5.618917 28 C 4.879040 8.727439 10.574305 3.510996 7.937356 29 C 4.215602 7.530060 9.619198 3.511841 6.911017 30 C 5.072752 8.581193 10.565686 2.592061 7.974748 31 C 6.467488 9.712985 11.701923 1.163303 9.292475 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958994 2.733403 4.160834 9.456391 2.160460 34 H 4.064218 3.303346 3.920077 11.116357 2.194224 35 H 2.798592 5.290655 7.175679 9.320291 2.832341 36 H 4.064586 5.509795 6.985936 11.067870 2.767949 37 H 3.259610 6.386871 7.987788 10.143531 3.502252 38 H 3.787304 1.919166 4.053385 9.723020 1.934201 39 H 5.276739 3.551237 4.963419 11.527751 2.709451 40 H 7.584706 6.076562 5.807846 15.066010 4.730802 41 H 7.580110 5.311260 5.864854 13.992365 4.714054 42 H 6.404361 3.228132 2.152663 12.874591 4.015819 43 H 3.358992 7.333580 8.684880 7.746747 5.836997 44 H 7.093861 2.103204 2.150176 11.876334 4.960919 45 H 4.108616 8.268872 9.891084 5.633875 7.126032 46 H 2.449196 5.792142 7.950373 5.653489 4.842520 47 H 5.845616 9.669629 11.438296 3.493412 8.914263 48 H 4.844464 7.677798 9.828039 3.495099 7.240493 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280113 2.220856 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586223 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573354 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703772 8.343262 6.612483 4.731476 27 C 5.222219 5.834043 7.068988 5.375110 4.122397 28 C 7.364122 7.833513 9.448037 7.687370 5.979005 29 C 6.584771 7.100639 8.339043 6.647900 5.508026 30 C 7.546806 8.012306 9.451807 7.708005 6.309100 31 C 8.921244 9.334576 10.751228 9.014040 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465054 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359824 6.873518 8.608870 6.922715 4.862772 46 H 4.569122 5.243219 6.226851 4.610543 3.714438 47 H 8.303688 8.731662 10.430336 8.664102 6.875783 48 H 7.047567 7.537457 8.590387 6.974405 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823131 4.539405 4.998126 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247165 5.582476 5.079246 26 C 9.131674 9.162798 2.511226 10.497564 10.528369 27 C 8.125576 7.591356 2.482171 9.426572 8.962053 28 C 10.328408 10.158292 3.780536 11.686690 11.536701 29 C 9.446774 8.760187 3.762194 10.730757 10.120536 30 C 10.475694 9.983814 4.273635 11.798667 11.357601 31 C 11.821383 11.201802 5.702373 13.129900 12.565845 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139715 4.492841 3.626010 5.471877 5.749543 34 H 2.893114 4.123379 4.791465 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355003 3.006758 5.346974 4.136720 3.847508 37 H 4.532974 4.634491 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709091 4.802752 7.097811 4.399694 5.370544 43 H 7.580682 8.340837 2.220200 8.922205 9.592992 44 H 5.795696 4.895662 7.950363 6.365757 5.536675 45 H 9.252850 9.552687 2.745431 10.621692 10.892860 46 H 7.366169 6.634780 2.669534 8.621632 7.993179 47 H 11.257986 11.186921 4.656070 12.625302 12.564315 48 H 9.788216 8.844362 4.629661 11.017199 10.171122 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812891 2.538933 9.809070 0.000000 25 C 2.090476 7.665115 5.632908 7.936434 0.000000 26 C 8.854118 3.027681 11.109457 1.403571 9.051348 27 C 7.977890 3.776791 9.771470 1.403093 7.746560 28 C 9.890365 4.411200 12.214857 2.425722 9.873869 29 C 9.111291 4.959018 11.006279 2.426447 8.687993 30 C 10.011933 5.219548 12.173843 2.803580 9.712880 31 C 11.236801 6.624657 13.444648 4.232337 10.787646 32 H 4.950064 4.212255 4.841751 5.688401 6.038218 33 H 3.199773 3.826416 6.132547 4.651826 3.870960 34 H 2.647395 4.612492 5.109530 6.054379 4.137541 35 H 6.407855 4.868181 5.731305 4.899211 6.525042 36 H 6.153344 5.780612 4.319324 6.397742 6.581118 37 H 7.009288 4.632292 5.934587 5.357818 7.592442 38 H 3.677857 5.671855 5.127316 5.626447 3.140401 39 H 4.690078 7.285655 3.373301 7.430876 4.281887 40 H 5.052409 8.513979 2.162603 9.986602 6.332229 41 H 5.781128 9.439607 2.145292 9.847987 5.544023 42 H 1.081150 6.945815 5.172680 8.202878 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472398 44 H 3.136140 8.483324 6.223775 8.498363 1.081456 45 H 9.005948 2.731112 11.351986 2.165336 9.430430 46 H 7.377146 4.041457 8.868296 2.147004 7.039491 47 H 10.741273 5.070965 13.204117 3.408790 10.785262 48 H 9.438675 5.900825 11.160653 3.409767 8.788997 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809161 6.141689 8.077183 7.520989 8.393964 33 H 5.726900 4.968757 6.830278 6.206178 7.042077 34 H 7.077991 6.518588 8.298417 7.825354 8.634184 35 H 6.239155 4.685551 7.179510 5.872974 7.027570 36 H 7.693923 6.363913 8.753239 7.604936 8.719592 37 H 6.520977 5.546259 7.618170 6.798614 7.744323 38 H 6.947239 5.287099 7.803136 6.362823 7.553241 39 H 8.816963 7.036620 9.704627 8.113033 9.396323 40 H 11.152710 10.249103 12.390741 11.580716 12.592612 41 H 11.227074 9.504571 12.162631 10.585353 11.875644 42 H 9.175470 8.528811 10.292006 9.718052 10.544317 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611906 8.158335 10.322168 8.977856 10.035274 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359706 3.254422 0.000000 34 H 9.995476 2.607710 1.779207 0.000000 35 H 8.269377 3.059453 4.260701 4.746757 0.000000 36 H 9.998987 2.497797 4.715413 4.528806 1.776171 37 H 9.053546 2.474963 4.853547 4.877972 1.774253 38 H 8.720697 4.034410 2.598004 3.460426 3.488483 39 H 10.545589 4.314894 4.529922 4.582021 3.542640 40 H 13.950587 4.493968 6.149611 4.651046 6.443973 41 H 13.021041 5.801970 6.602777 6.117936 5.556880 42 H 11.815310 4.914419 3.582832 2.547754 6.843740 43 H 6.635426 5.144818 4.667962 5.394805 5.924296 44 H 11.012722 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841913 5.913984 7.086184 6.709229 46 H 4.597525 5.574533 4.499289 6.023890 3.819654 47 H 2.675550 8.954859 7.709759 9.131221 8.201748 48 H 2.676029 8.049926 6.707747 8.356734 6.084904 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939761 6.139089 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358832 4.694186 43 H 6.815407 5.592005 6.667461 8.346796 9.353483 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008655 6.741327 7.464015 9.318908 11.187808 46 H 5.527962 4.924953 4.392436 6.023759 9.496644 47 H 9.741288 8.536240 8.827633 10.760010 13.291285 48 H 7.847347 7.205680 6.459288 8.091252 11.925080 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812579 4.167134 9.292797 0.000000 45 H 11.663411 9.204534 2.256692 10.073610 0.000000 46 H 8.488641 7.991790 4.794801 7.426596 4.297770 47 H 13.212227 11.095323 4.704870 11.240325 2.452713 48 H 10.531470 10.134443 6.345761 8.960454 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798835321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1633 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000580 -0.000003091 -0.000002059 2 9 0.000000393 -0.000002206 -0.000000511 3 9 -0.000000256 0.000001482 0.000000255 4 8 -0.000000237 0.000001431 0.000000618 5 7 0.000000064 -0.000001017 0.000003090 6 7 -0.000000007 -0.000000282 -0.000001406 7 7 -0.000000058 0.000000523 0.000003546 8 7 0.000000172 -0.000001145 0.000005326 9 7 -0.000000332 0.000002230 -0.000000592 10 6 0.000000006 0.000000100 0.000000118 11 6 0.000000137 -0.000000400 -0.000001569 12 6 0.000000243 -0.000001389 0.000001349 13 6 -0.000000061 0.000000470 0.000000242 14 6 -0.000000123 0.000001072 -0.000002741 15 6 0.000000319 -0.000000996 -0.000001731 16 6 0.000000148 -0.000000716 -0.000000021 17 6 -0.000000425 0.000001994 0.000000450 18 6 0.000000210 -0.000001221 -0.000001659 19 6 0.000000031 -0.000000395 -0.000000146 20 6 -0.000000416 0.000002359 0.000000570 21 6 0.000000027 -0.000001505 0.000003948 22 6 0.000000530 -0.000002785 -0.000001939 23 6 -0.000000211 0.000001154 0.000000224 24 6 0.000000145 -0.000000506 -0.000001374 25 6 -0.000000292 0.000000330 0.000005278 26 6 0.000000362 -0.000001359 -0.000001653 27 6 -0.000000142 0.000001111 -0.000000995 28 6 0.000000159 -0.000000614 -0.000001652 29 6 -0.000000090 0.000001796 -0.000000611 30 6 -0.000000016 0.000000948 -0.000001034 31 6 -0.000000630 0.000001514 -0.000000594 32 1 0.000000259 -0.000001302 -0.000001961 33 1 0.000000247 -0.000001421 0.000001411 34 1 0.000000372 -0.000002405 0.000001019 35 1 -0.000000300 0.000001998 -0.000002381 36 1 -0.000000213 0.000001547 -0.000002725 37 1 -0.000000029 0.000000695 -0.000003976 38 1 -0.000000340 0.000001543 0.000001820 39 1 -0.000000524 0.000002915 0.000000789 40 1 0.000000251 -0.000001331 -0.000000370 41 1 -0.000000643 0.000003550 0.000000852 42 1 0.000000441 -0.000002890 0.000003586 43 1 0.000000730 -0.000003768 -0.000002153 44 1 -0.000000347 0.000001201 0.000006084 45 1 0.000000495 -0.000002603 -0.000002039 46 1 -0.000000317 0.000001752 -0.000000722 47 1 0.000000242 -0.000001368 -0.000001658 48 1 -0.000000555 0.000003002 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000048 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= 9.32D-11 DEPred=-1.71D-11 R=-5.44D+00 Trust test=-5.44D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.09648924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44034 0.55966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 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0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 -0.00000 -0.00000 0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 0.00000 2.19277 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04170 0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 -0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 -0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 -0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 -0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 -0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 0.00000 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0.00000 -0.00000 -0.72242 D7 1.40045 -0.00000 -0.00000 0.00000 -0.00000 1.40045 D8 3.11309 0.00000 -0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 0.00000 0.00000 -0.00000 -0.00000 1.10346 D12 -3.12112 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 D14 -2.07224 0.00000 -0.00000 -0.00000 -0.00000 -2.07224 D15 -0.01364 -0.00000 -0.00000 -0.00000 -0.00000 -0.01364 D16 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 0.00000 0.00000 -3.11442 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 -0.00000 -0.00000 0.00000 -0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 -0.00000 0.00000 0.00416 D23 -3.13474 0.00000 -0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 0.00000 -0.00000 0.00000 0.00000 0.00574 D25 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 -0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00000 -0.00000 -0.92028 D31 1.24954 0.00000 0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 -0.00000 0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 0.00000 0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 0.00000 0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 -0.00000 0.00000 -0.00000 -0.00000 -0.88932 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 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-0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.592966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716882 2.570073 2 9 0 -3.569143 -1.124057 1.740369 3 9 0 -7.011474 -1.113600 -1.428651 4 8 0 -0.871651 0.275448 -1.264315 5 7 0 -2.122070 2.042585 0.714940 6 7 0 1.547888 -1.021100 0.236548 7 7 0 -1.813704 2.737689 -0.402141 8 7 0 -3.474250 3.765175 0.724618 9 7 0 8.648135 0.957583 -1.666383 10 6 0 -1.559277 -0.214784 -0.140719 11 6 0 -0.888224 -1.566557 0.262674 12 6 0 -1.431730 0.804090 1.016685 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806521 -2.523754 -0.929627 15 6 0 0.476515 -1.386717 0.873044 16 6 0 -3.968857 -0.899543 0.467968 17 6 0 -3.518354 -0.256792 -1.770156 18 6 0 2.650207 -0.972065 1.061016 19 6 0 -5.304776 -1.125915 0.179648 20 6 0 -4.850678 -0.470449 -2.111017 21 6 0 -3.113232 2.666939 1.370262 22 6 0 2.403006 -1.318239 2.367220 23 6 0 -5.723123 -0.901914 -1.123831 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654863 3.758624 -0.352588 26 6 0 5.122837 -0.581179 1.259923 27 6 0 4.015322 -0.150188 -0.842179 28 6 0 6.332339 -0.190390 0.709819 29 6 0 5.219936 0.242332 -1.403906 30 6 0 6.388330 0.225262 -0.629191 31 6 0 7.633879 0.628819 -1.201116 32 1 0 -1.530539 -2.010860 1.029087 33 1 0 -0.372759 1.027410 1.169517 34 1 0 -1.852052 0.410568 1.942029 35 1 0 -0.151249 -2.114450 -1.699847 36 1 0 -1.797561 -2.688140 -1.360259 37 1 0 -0.407128 -3.488987 -0.607534 38 1 0 -1.065085 1.231417 -1.326218 39 1 0 -2.813442 0.072282 -2.525208 40 1 0 -5.990429 -1.464584 0.947111 41 1 0 -5.210736 -0.308459 -3.120715 42 1 0 -3.527653 2.296563 2.297604 43 1 0 3.086166 -1.357595 3.203583 44 1 0 -2.668036 4.520429 -1.120069 45 1 0 5.101826 -0.905791 2.294939 46 1 0 3.106847 -0.138730 -1.433668 47 1 0 7.236261 -0.206905 1.309269 48 1 0 5.262444 0.563396 -2.439318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334424 8.720328 3.128545 4.804541 7 N 5.937188 4.752368 6.550036 2.773705 1.351343 8 N 7.162650 4.994532 6.399294 4.786185 2.189932 9 N 9.353060 12.853056 15.797774 9.552659 11.083557 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678121 2.968165 6.386763 2.407511 1.449651 13 C 5.019023 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089023 6.382711 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258189 9.978304 4.400788 5.655308 19 C 6.536402 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965111 3.836207 6.109229 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143079 5.873796 23 C 7.497422 3.590629 1.340737 4.994266 5.001872 24 C 3.979493 7.637320 11.138141 5.197246 6.608153 25 C 7.079314 5.390450 6.623936 4.017910 2.090042 26 C 4.703976 8.722159 12.439993 6.560448 7.724625 27 C 4.975928 8.071065 11.084329 4.923604 6.700780 28 C 6.078851 9.998655 13.545579 7.484095 8.744326 29 C 6.293704 9.434055 12.306363 6.093277 7.850826 30 C 6.767361 10.324086 13.490235 7.287883 8.805467 31 C 8.192129 11.714632 14.750396 8.513102 10.042338 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419288 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949541 6.938151 2.533827 5.195793 36 H 4.783438 3.898557 5.446902 3.106343 5.176051 37 H 3.817938 4.593896 7.066406 3.849430 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937724 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872045 3.465960 6.136057 4.881241 2.131899 43 H 2.446990 6.818260 11.112131 6.188154 6.699275 44 H 8.012781 6.391738 7.120601 4.611689 3.131301 45 H 4.435237 8.691426 12.674397 7.053087 7.960778 46 H 4.906617 7.457494 10.165177 4.003582 6.059391 47 H 6.777928 10.852823 14.536721 8.520225 9.643225 48 H 7.117244 9.915352 12.429112 6.252254 8.165071 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954747 2.254490 0.000000 9 N 7.612480 10.687243 12.670899 0.000000 10 C 3.232173 2.974924 4.500668 10.387173 0.000000 11 C 2.496566 4.452531 5.943761 10.051601 1.562155 12 C 3.580231 2.428534 3.609047 10.431975 1.547241 13 C 4.673631 3.425575 4.414786 11.831380 1.535104 14 C 3.026743 5.382884 7.028793 10.102131 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930308 2.577881 17 C 5.502530 3.707319 4.733082 12.227384 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853701 5.239609 5.250769 14.227878 3.868017 20 C 6.837830 4.736625 5.279762 13.581418 3.844575 21 C 6.050866 2.198907 1.324127 12.266738 3.605852 22 C 2.315013 6.473064 7.942379 7.775022 4.817370 23 C 7.398137 5.389907 5.500537 14.501211 4.333159 24 C 2.454108 6.699947 8.594402 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718774 4.127126 26 C 3.744475 7.867207 9.648174 4.833092 6.837155 27 C 2.830260 6.520047 8.595267 4.834193 5.618930 28 C 4.879041 8.727435 10.574304 3.510996 7.937355 29 C 4.215601 7.530102 9.619247 3.511841 6.911029 30 C 5.072751 8.581212 10.565712 2.592061 7.974754 31 C 6.467488 9.713008 11.701954 1.163303 9.292482 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959004 2.733402 4.160835 9.456412 2.160460 34 H 4.064226 3.303346 3.920077 11.116375 2.194224 35 H 2.798589 5.290657 7.175678 9.320282 2.832340 36 H 4.064583 5.509798 6.985934 11.067862 2.767949 37 H 3.259605 6.386873 7.987787 10.143516 3.502252 38 H 3.787307 1.919167 4.053385 9.723032 1.934201 39 H 5.276739 3.551237 4.963416 11.527752 2.709451 40 H 7.584708 6.076563 5.807843 15.066015 4.730802 41 H 7.580110 5.311261 5.864849 13.992364 4.714054 42 H 6.404370 3.228132 2.152663 12.874622 4.015817 43 H 3.358992 7.333575 8.684878 7.746748 5.836995 44 H 7.093868 2.103204 2.150176 11.876366 4.960919 45 H 4.108619 8.268841 9.891052 5.633875 7.126023 46 H 2.449194 5.792207 7.950441 5.653488 4.842542 47 H 5.845617 9.669613 11.438281 3.493412 8.914259 48 H 4.844462 7.677859 9.828108 3.495099 7.240511 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487702 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921608 18 C 3.675766 4.451842 5.913232 4.280113 2.220857 19 C 4.439256 4.407497 2.451854 4.839291 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586221 6.197324 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180835 6.531313 24 C 4.941633 5.573363 7.050613 5.333496 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703767 8.343260 6.612490 4.731477 27 C 5.222218 5.834072 7.068997 5.375094 4.122396 28 C 7.364122 7.833513 9.448036 7.687373 5.979006 29 C 6.584769 7.100669 8.339052 6.647884 5.508026 30 C 7.546806 8.012321 9.451811 7.707999 6.309100 31 C 8.921244 9.334593 10.751232 9.014032 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712856 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940814 6.407420 5.623992 43 H 4.948574 5.465052 7.199215 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359827 6.873498 8.608863 6.922730 4.862774 46 H 4.569120 5.243264 6.226866 4.610515 3.714436 47 H 8.303689 8.731654 10.430332 8.664109 6.875784 48 H 7.047565 7.537497 8.590400 6.974382 6.138387 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777038 4.309820 6.823138 4.539402 4.998121 22 C 6.662064 7.301168 1.373723 8.014509 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806376 1.470258 9.272541 9.174833 25 C 4.909013 4.344960 7.247169 5.582475 5.079244 26 C 9.131673 9.162794 2.511226 10.497564 10.528366 27 C 8.125585 7.591362 2.482171 9.426579 8.962057 28 C 10.328409 10.158289 3.780536 11.686690 11.536698 29 C 9.446783 8.760193 3.762194 10.730764 10.120540 30 C 10.475699 9.983815 4.273635 11.798670 11.357602 31 C 11.821388 11.201804 5.702373 13.129904 12.565845 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749542 34 H 2.893114 4.123379 4.791471 4.169900 5.118117 35 H 4.555168 3.846197 4.095798 5.573916 4.995641 36 H 3.354999 3.006758 5.346973 4.136715 3.847507 37 H 4.532973 4.634491 4.297237 5.494608 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709086 4.802747 7.097819 4.399689 5.370538 43 H 7.580683 8.340835 2.220200 8.922206 9.592992 44 H 5.795696 4.895661 7.950367 6.365757 5.536674 45 H 9.252845 9.552680 2.745432 10.621688 10.892855 46 H 7.366182 6.634791 2.669534 8.621642 7.993187 47 H 11.257983 11.186916 4.656070 12.625301 12.564310 48 H 9.788229 8.844371 4.629661 11.017209 10.171128 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076292 8.854080 0.000000 24 C 7.812904 2.538933 9.809071 0.000000 25 C 2.090476 7.665111 5.632907 7.936445 0.000000 26 C 8.854111 3.027680 11.109455 1.403571 9.051337 27 C 7.977931 3.776792 9.771475 1.403093 7.746604 28 C 9.890365 4.411200 12.214855 2.425722 9.873865 29 C 9.111335 4.959019 11.006284 2.426447 8.688040 30 C 10.011957 5.219549 12.173844 2.803580 9.712904 31 C 11.236829 6.624658 13.444650 4.232337 10.787673 32 H 4.950062 4.212255 4.841753 5.688401 6.038217 33 H 3.199773 3.826412 6.132546 4.651838 3.870960 34 H 2.647395 4.612492 5.109530 6.054389 4.137541 35 H 6.407854 4.868183 5.731301 4.899209 6.525043 36 H 6.153341 5.780613 4.319321 6.397740 6.581119 37 H 7.009287 4.632295 5.934586 5.357812 7.592442 38 H 3.677857 5.671850 5.127316 5.626450 3.140402 39 H 4.690075 7.285652 3.373301 7.430875 4.281885 40 H 5.052406 8.513981 2.162603 9.986605 6.332228 41 H 5.781123 9.439606 2.145292 9.847986 5.544021 42 H 1.081150 6.945816 5.172674 8.202892 3.150063 43 H 7.615148 1.080629 9.825361 2.948840 8.472394 44 H 3.136139 8.483319 6.223774 8.498374 1.081456 45 H 9.005921 2.731111 11.351983 2.165336 9.430397 46 H 7.377207 4.041458 8.868304 2.147003 7.039560 47 H 10.741262 5.070964 13.204114 3.408789 10.785245 48 H 9.438736 5.900826 11.160659 3.409767 8.789066 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809162 6.141687 8.077184 7.520987 8.393963 33 H 5.726893 4.968794 6.830278 6.206214 7.042096 34 H 7.077988 6.518615 8.298418 7.825382 8.634200 35 H 6.239162 4.685534 7.179513 5.872958 7.027564 36 H 7.693929 6.363899 8.753242 7.604922 8.719586 37 H 6.520986 5.546233 7.618174 6.798588 7.744312 38 H 6.947231 5.287122 7.803132 6.362847 7.553251 39 H 8.816958 7.036625 9.704622 8.113039 9.396323 40 H 11.152710 10.249110 12.390742 11.580723 12.592617 41 H 11.227070 9.504574 12.162628 10.585354 11.875643 42 H 9.175466 8.528851 10.292009 9.718094 10.544342 43 H 2.920387 4.323118 4.256625 5.323691 5.300931 44 H 9.611893 8.158380 10.322164 8.977906 10.035297 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359726 3.254421 0.000000 34 H 9.995493 2.607709 1.779207 0.000000 35 H 8.269370 3.059453 4.260704 4.746758 0.000000 36 H 9.998980 2.497796 4.715414 4.528804 1.776171 37 H 9.053532 2.474964 4.853548 4.877972 1.774253 38 H 8.720708 4.034410 2.598004 3.460426 3.488484 39 H 10.545590 4.314896 4.529922 4.582021 3.542638 40 H 13.950591 4.493969 6.149611 4.651046 6.443969 41 H 13.021040 5.801972 6.602776 6.117935 5.556877 42 H 11.815338 4.914417 3.582833 2.547754 6.843738 43 H 6.635427 5.144818 4.667958 5.394805 5.924298 44 H 11.012750 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913959 7.086167 6.709245 46 H 4.597524 5.574530 4.499345 6.023930 3.819622 47 H 2.675549 8.954861 7.709750 9.131215 8.201756 48 H 2.676028 8.049922 6.707795 8.356771 6.084879 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706427 2.416179 0.000000 40 H 4.939756 6.139087 6.057678 4.950980 0.000000 41 H 4.517948 6.285419 4.772615 2.499322 4.300204 42 H 6.420315 7.186800 4.508975 5.358828 4.694180 43 H 6.815409 5.592007 6.667455 8.346793 9.353486 44 H 7.264908 8.338174 3.664635 4.667074 7.150658 45 H 8.008669 6.741351 7.463995 9.318900 11.187806 46 H 5.527938 4.924910 4.392478 6.023770 9.496654 47 H 9.741296 8.536251 8.827621 10.760003 13.291284 48 H 7.847326 7.205642 6.459324 8.091261 11.925090 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610274 0.000000 44 H 5.812578 4.167134 9.292791 0.000000 45 H 11.663406 9.204509 2.256688 10.073574 0.000000 46 H 8.488647 7.991848 4.794804 7.426667 4.297771 47 H 13.212221 11.095314 4.704869 11.240305 2.452713 48 H 10.531473 10.134501 6.345763 8.960528 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796150548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3525. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3487 3248. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3525. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2319 1696. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000606 -0.000003050 -0.000002153 2 9 0.000000406 -0.000002203 -0.000000489 3 9 -0.000000285 0.000001473 0.000000252 4 8 -0.000000297 0.000001497 0.000000630 5 7 0.000000127 -0.000000888 0.000002929 6 7 0.000000149 -0.000000218 -0.000001482 7 7 -0.000000259 0.000000271 0.000003926 8 7 -0.000000055 -0.000000857 0.000005336 9 7 -0.000000350 0.000002229 -0.000000588 10 6 -0.000000066 0.000000100 0.000000204 11 6 0.000000081 -0.000000332 -0.000001582 12 6 0.000000147 -0.000001174 0.000001384 13 6 -0.000000118 0.000000433 0.000000175 14 6 -0.000000119 0.000001050 -0.000002730 15 6 0.000000144 -0.000001148 -0.000001565 16 6 0.000000123 -0.000000692 -0.000000201 17 6 -0.000000310 0.000001980 0.000000622 18 6 0.000000293 -0.000001223 -0.000001559 19 6 0.000000124 -0.000000390 -0.000000085 20 6 -0.000000442 0.000002357 0.000000557 21 6 0.000000381 -0.000001960 0.000003938 22 6 0.000000543 -0.000002794 -0.000002003 23 6 -0.000000203 0.000001154 0.000000241 24 6 0.000000096 -0.000000495 -0.000001429 25 6 -0.000000098 0.000000339 0.000005066 26 6 0.000000275 -0.000001394 -0.000001656 27 6 -0.000000179 0.000001094 -0.000000906 28 6 0.000000180 -0.000000704 -0.000001412 29 6 -0.000000357 0.000001802 -0.000000731 30 6 -0.000000138 0.000000912 -0.000000975 31 6 -0.000000254 0.000001632 -0.000000752 32 1 0.000000286 -0.000001288 -0.000001985 33 1 0.000000196 -0.000001444 0.000001413 34 1 0.000000420 -0.000002403 0.000000978 35 1 -0.000000290 0.000002003 -0.000002395 36 1 -0.000000201 0.000001550 -0.000002722 37 1 -0.000000023 0.000000686 -0.000003974 38 1 -0.000000286 0.000001509 0.000001782 39 1 -0.000000545 0.000002902 0.000000783 40 1 0.000000234 -0.000001329 -0.000000388 41 1 -0.000000651 0.000003552 0.000000828 42 1 0.000000400 -0.000002866 0.000003610 43 1 0.000000702 -0.000003759 -0.000002178 44 1 -0.000000376 0.000001262 0.000006054 45 1 0.000000518 -0.000002630 -0.000002058 46 1 -0.000000287 0.000001791 -0.000000707 47 1 0.000000288 -0.000001391 -0.000001669 48 1 -0.000000529 0.000003056 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001650 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 0.000000029 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -6.82D-11 DEPred=-1.59D-11 R= 4.28D+00 Trust test= 4.28D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.05746814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66513 0.33487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 -0.00000 0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 -0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 -0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -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 0.000011 0.000004 NO Predicted change in Energy=-3.645515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716892 2.570071 2 9 0 -3.569141 -1.124051 1.740372 3 9 0 -7.011478 -1.113597 -1.428642 4 8 0 -0.871652 0.275441 -1.264319 5 7 0 -2.122063 2.042585 0.714932 6 7 0 1.547886 -1.021102 0.236548 7 7 0 -1.813699 2.737685 -0.402151 8 7 0 -3.474238 3.765180 0.724609 9 7 0 8.648129 0.957602 -1.666376 10 6 0 -1.559276 -0.214788 -0.140721 11 6 0 -0.888225 -1.566561 0.262674 12 6 0 -1.431726 0.804089 1.016680 13 6 0 -3.037259 -0.461098 -0.474549 14 6 0 -0.806524 -2.523760 -0.929625 15 6 0 0.476514 -1.386722 0.873044 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518356 -0.256797 -1.770155 18 6 0 2.650205 -0.972069 1.061016 19 6 0 -5.304776 -1.125911 0.179654 20 6 0 -4.850681 -0.470452 -2.111013 21 6 0 -3.113221 2.666944 1.370256 22 6 0 2.403005 -1.318248 2.367219 23 6 0 -5.723125 -0.901912 -1.123825 24 6 0 3.945438 -0.566072 0.496040 25 6 0 -2.654854 3.758622 -0.352599 26 6 0 5.122837 -0.581192 1.259921 27 6 0 4.015317 -0.150172 -0.842173 28 6 0 6.332338 -0.190398 0.709818 29 6 0 5.219930 0.242353 -1.403897 30 6 0 6.388326 0.225272 -0.629186 31 6 0 7.633874 0.628833 -1.201110 32 1 0 -1.530541 -2.010861 1.029088 33 1 0 -0.372754 1.027407 1.169509 34 1 0 -1.852047 0.410571 1.942025 35 1 0 -0.151251 -2.114458 -1.699846 36 1 0 -1.797564 -2.688144 -1.360258 37 1 0 -0.407132 -3.488993 -0.607531 38 1 0 -1.065084 1.231410 -1.326225 39 1 0 -2.813444 0.072274 -2.525209 40 1 0 -5.990429 -1.464576 0.947119 41 1 0 -5.210740 -0.308464 -3.120712 42 1 0 -3.527641 2.296573 2.297600 43 1 0 3.086166 -1.357605 3.203581 44 1 0 -2.668028 4.520425 -1.120082 45 1 0 5.101828 -0.905818 2.294932 46 1 0 3.106840 -0.138704 -1.433658 47 1 0 7.236262 -0.206923 1.309265 48 1 0 5.262436 0.563430 -2.439306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081768 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334421 8.720328 3.128544 4.804535 7 N 5.937195 4.752367 6.550035 2.773704 1.351343 8 N 7.162655 4.994533 6.399298 4.786185 2.189932 9 N 9.353059 12.853050 15.797774 9.552655 11.083540 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093011 6.368669 2.392687 3.840940 12 C 3.678126 2.968164 6.386763 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914320 4.089024 6.382713 2.819891 5.028590 15 C 1.750356 4.145911 7.838519 3.024675 4.305549 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258186 9.978303 4.400789 5.655304 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663333 21 C 5.965116 3.836209 6.109233 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143082 5.873797 23 C 7.497422 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637316 11.138141 5.197245 6.608144 25 C 7.079320 5.390450 6.623938 4.017910 2.090042 26 C 4.703976 8.722157 12.439993 6.560450 7.724623 27 C 4.975927 8.071058 11.084328 4.923598 6.700761 28 C 6.078851 9.998652 13.545580 7.484096 8.744321 29 C 6.293704 9.434048 12.306362 6.093271 7.850805 30 C 6.767360 10.324080 13.490235 7.287880 8.805454 31 C 8.192129 11.714626 14.750395 8.513099 10.042322 32 H 2.768075 2.334147 6.073399 3.304698 4.108407 33 H 3.279251 3.895067 7.443584 2.595742 2.072995 34 H 3.419293 2.311740 6.348559 3.355605 2.059644 35 H 4.382081 4.949543 6.938154 2.533826 5.195792 36 H 4.783436 3.898561 5.446905 3.106341 5.176052 37 H 3.817933 4.593897 7.066407 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465963 6.136062 4.881242 2.131899 43 H 2.446990 6.818258 11.112130 6.188158 6.699277 44 H 8.012787 6.391739 7.120602 4.611688 3.131301 45 H 4.435238 8.691425 12.674398 7.053092 7.960785 46 H 4.906617 7.457486 10.165175 4.003572 6.059364 47 H 6.777928 10.852820 14.536721 8.520227 9.643224 48 H 7.117244 9.915344 12.429111 6.252244 8.165044 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954741 2.254490 0.000000 9 N 7.612480 10.687226 12.670876 0.000000 10 C 3.232171 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580225 2.428534 3.609047 10.431962 1.547241 13 C 4.673630 3.425574 4.414789 11.831376 1.535104 14 C 3.026745 5.382883 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316390 4.697885 12.930303 2.577881 17 C 5.502530 3.707319 4.733085 12.227383 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853700 5.239608 5.250773 14.227875 3.868017 20 C 6.837830 4.736624 5.279765 13.581418 3.844575 21 C 6.050859 2.198907 1.324127 12.266717 3.605853 22 C 2.315013 6.473067 7.942380 7.775022 4.817371 23 C 7.398136 5.389907 5.500541 14.501210 4.333159 24 C 2.454108 6.699941 8.594392 5.395640 5.552544 25 C 6.391861 1.323749 1.353444 11.718753 4.127126 26 C 3.744475 7.867208 9.648172 4.833092 6.837155 27 C 2.830261 6.520027 8.595244 4.834193 5.618923 28 C 4.879041 8.727431 10.574297 3.510995 7.937354 29 C 4.215601 7.530080 9.619221 3.511840 6.911023 30 C 5.072751 8.581199 10.565694 2.592061 7.974750 31 C 6.467488 9.712992 11.701932 1.163303 9.292477 32 H 3.329333 4.967626 6.101910 10.939956 2.143632 33 H 2.958997 2.733403 4.160834 9.456397 2.160460 34 H 4.064220 3.303346 3.920077 11.116362 2.194224 35 H 2.798591 5.290655 7.175679 9.320287 2.832341 36 H 4.064585 5.509796 6.985936 11.067867 2.767949 37 H 3.259609 6.386871 7.987788 10.143526 3.502252 38 H 3.787305 1.919166 4.053385 9.723024 1.934201 39 H 5.276739 3.551237 4.963419 11.527752 2.709451 40 H 7.584707 6.076562 5.807846 15.066011 4.730802 41 H 7.580110 5.311260 5.864853 13.992365 4.714054 42 H 6.404363 3.228132 2.152663 12.874600 4.015819 43 H 3.358992 7.333579 8.684879 7.746748 5.836996 44 H 7.093863 2.103204 2.150176 11.876344 4.960919 45 H 4.108618 8.268850 9.891059 5.633875 7.126026 46 H 2.449195 5.792177 7.950410 5.653488 4.842532 47 H 5.845616 9.669614 11.438279 3.493412 8.914259 48 H 4.844463 7.677829 9.828073 3.495098 7.240502 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490295 17 C 3.572879 3.639499 1.397064 3.633132 4.921608 18 C 3.675766 4.451838 5.913231 4.280114 2.220857 19 C 4.439255 4.407497 2.451854 4.839293 5.828562 20 C 4.747305 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437429 22 C 3.914456 4.586222 6.197325 4.756419 2.438979 23 C 5.073499 5.090020 2.798169 5.180837 6.531313 24 C 4.941633 5.573356 7.050612 5.333498 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703765 8.343260 6.612489 4.731477 27 C 5.222219 5.834057 7.068992 5.375102 4.122396 28 C 7.364122 7.833509 9.448035 7.687373 5.979006 29 C 6.584770 7.100653 8.339047 6.647892 5.508026 30 C 7.546806 8.012311 9.451808 7.708003 6.309100 31 C 8.921244 9.334581 10.751229 9.014037 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187726 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222501 2.409612 2.734851 3.784897 3.750723 39 H 3.763581 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613992 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940817 6.407423 5.623991 43 H 4.948574 5.465053 7.199216 5.796236 3.498933 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359827 6.873503 8.608865 6.922726 4.862774 46 H 4.569120 5.243243 6.226860 4.610527 3.714437 47 H 8.303689 8.731653 10.430333 8.664108 6.875784 48 H 7.047566 7.537476 8.590394 6.974393 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824829 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309823 6.823132 4.539405 4.998125 22 C 6.662063 7.301169 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921366 7.806376 1.470258 9.272539 9.174834 25 C 4.909013 4.344961 7.247165 5.582476 5.079246 26 C 9.131672 9.162795 2.511226 10.497563 10.528368 27 C 8.125580 7.591360 2.482171 9.426576 8.962056 28 C 10.328407 10.158290 3.780536 11.686689 11.536700 29 C 9.446778 8.760191 3.762194 10.730761 10.120539 30 C 10.475695 9.983815 4.273635 11.798668 11.357602 31 C 11.821384 11.201803 5.702373 13.129901 12.565845 32 H 2.737748 3.855375 4.307987 3.968567 4.822491 33 H 4.139714 4.492841 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846199 4.095798 5.573919 4.995644 36 H 3.355002 3.006758 5.346974 4.136718 3.847508 37 H 4.532974 4.634491 4.297239 5.494609 5.578277 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802751 7.097812 4.399693 5.370543 43 H 7.580681 8.340836 2.220200 8.922204 9.592992 44 H 5.795696 4.895662 7.950364 6.365757 5.536675 45 H 9.252846 9.552683 2.745432 10.621688 10.892857 46 H 7.366176 6.634787 2.669534 8.621638 7.993185 47 H 11.257983 11.186918 4.656070 12.625300 12.564312 48 H 9.788223 8.844368 4.629661 11.017204 10.171127 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076295 8.854079 0.000000 24 C 7.812894 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936436 0.000000 26 C 8.854108 3.027681 11.109456 1.403571 9.051337 27 C 7.977909 3.776791 9.771473 1.403093 7.746582 28 C 9.890358 4.411200 12.214855 2.425722 9.873860 29 C 9.111311 4.959019 11.006282 2.426447 8.688015 30 C 10.011940 5.219548 12.173843 2.803580 9.712887 31 C 11.236809 6.624658 13.444649 4.232337 10.787654 32 H 4.950064 4.212255 4.841751 5.688401 6.038217 33 H 3.199773 3.826414 6.132546 4.651829 3.870960 34 H 2.647395 4.612491 5.109530 6.054382 4.137541 35 H 6.407855 4.868181 5.731304 4.899211 6.525042 36 H 6.153343 5.780612 4.319323 6.397742 6.581118 37 H 7.009288 4.632293 5.934587 5.357817 7.592442 38 H 3.677857 5.671854 5.127316 5.626448 3.140401 39 H 4.690078 7.285654 3.373301 7.430876 4.281886 40 H 5.052409 8.513979 2.162603 9.986603 6.332229 41 H 5.781127 9.439607 2.145292 9.847987 5.544023 42 H 1.081150 6.945814 5.172679 8.202881 3.150063 43 H 7.615148 1.080629 9.825360 2.948840 8.472397 44 H 3.136140 8.483322 6.223775 8.498366 1.081456 45 H 9.005926 2.731112 11.351984 2.165336 9.430406 46 H 7.377178 4.041458 8.868301 2.147003 7.039529 47 H 10.741258 5.070965 13.204115 3.408789 10.785245 48 H 9.438705 5.900826 11.160657 3.409767 8.789032 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428757 32 H 6.809162 6.141687 8.077184 7.520988 8.393964 33 H 5.726892 4.968774 6.830272 6.206194 7.042083 34 H 7.077985 6.518600 8.298413 7.825367 8.634189 35 H 6.239161 4.685542 7.179513 5.872966 7.027568 36 H 7.693928 6.363906 8.753243 7.604929 8.719590 37 H 6.520985 5.546246 7.618176 6.798601 7.744320 38 H 6.947233 5.287111 7.803132 6.362835 7.553244 39 H 8.816961 7.036624 9.704625 8.113037 9.396324 40 H 11.152709 10.249106 12.390740 11.580719 12.592613 41 H 11.227072 9.504574 12.162630 10.585355 11.875644 42 H 9.175461 8.528830 10.292000 9.718071 10.544324 43 H 2.920387 4.323117 4.256626 5.323690 5.300931 44 H 9.611893 8.158358 10.322159 8.977880 10.035281 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148340 3.410268 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359712 3.254422 0.000000 34 H 9.995481 2.607710 1.779207 0.000000 35 H 8.269374 3.059453 4.260701 4.746757 0.000000 36 H 9.998984 2.497797 4.715414 4.528805 1.776171 37 H 9.053541 2.474963 4.853547 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460426 3.488483 39 H 10.545590 4.314895 4.529922 4.582021 3.542640 40 H 13.950588 4.493968 6.149611 4.651045 6.443972 41 H 13.021041 5.801970 6.602777 6.117936 5.556880 42 H 11.815318 4.914419 3.582832 2.547754 6.843740 43 H 6.635427 5.144818 4.667961 5.394805 5.924297 44 H 11.012731 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841916 5.913965 7.086170 6.709240 46 H 4.597524 5.574531 4.499319 6.023911 3.819635 47 H 2.675549 8.954861 7.709748 9.131213 8.201755 48 H 2.676028 8.049923 6.707770 8.356751 6.084890 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819920 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939760 6.139088 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420319 7.186802 4.508976 5.358831 4.694185 43 H 6.815408 5.592005 6.667460 8.346796 9.353483 44 H 7.264906 8.338173 3.664634 4.667074 7.150659 45 H 8.008665 6.741345 7.464002 9.318904 11.187805 46 H 5.527948 4.924929 4.392460 6.023766 9.496649 47 H 9.741294 8.536250 8.827624 10.760006 13.291283 48 H 7.847336 7.205660 6.459307 8.091258 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485039 7.610273 0.000000 44 H 5.812579 4.167134 9.292796 0.000000 45 H 11.663409 9.204513 2.256690 10.073584 0.000000 46 H 8.488646 7.991821 4.794803 7.426635 4.297770 47 H 13.212224 11.095309 4.704870 11.240307 2.452713 48 H 10.531473 10.134471 6.345763 8.960491 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797949965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2312 2053. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000589 -0.000003077 -0.000002084 2 9 0.000000400 -0.000002213 -0.000000470 3 9 -0.000000261 0.000001478 0.000000254 4 8 -0.000000272 0.000001447 0.000000620 5 7 0.000000092 -0.000000956 0.000002994 6 7 0.000000099 -0.000000283 -0.000001430 7 7 -0.000000130 0.000000416 0.000003754 8 7 0.000000064 -0.000001007 0.000005313 9 7 -0.000000411 0.000002201 -0.000000559 10 6 -0.000000012 0.000000106 0.000000171 11 6 0.000000112 -0.000000380 -0.000001578 12 6 0.000000200 -0.000001282 0.000001356 13 6 -0.000000075 0.000000456 0.000000204 14 6 -0.000000124 0.000001061 -0.000002737 15 6 0.000000229 -0.000001029 -0.000001661 16 6 0.000000118 -0.000000697 -0.000000135 17 6 -0.000000373 0.000001990 0.000000526 18 6 0.000000261 -0.000001205 -0.000001622 19 6 0.000000063 -0.000000395 -0.000000131 20 6 -0.000000432 0.000002355 0.000000572 21 6 0.000000195 -0.000001724 0.000003942 22 6 0.000000542 -0.000002772 -0.000001994 23 6 -0.000000204 0.000001148 0.000000244 24 6 0.000000113 -0.000000507 -0.000001402 25 6 -0.000000222 0.000000331 0.000005190 26 6 0.000000243 -0.000001384 -0.000001675 27 6 -0.000000194 0.000001080 -0.000000884 28 6 0.000000139 -0.000000721 -0.000001357 29 6 -0.000000400 0.000001795 -0.000000752 30 6 -0.000000193 0.000000887 -0.000000942 31 6 -0.000000068 0.000001698 -0.000000846 32 1 0.000000277 -0.000001303 -0.000001970 33 1 0.000000225 -0.000001435 0.000001414 34 1 0.000000395 -0.000002400 0.000000992 35 1 -0.000000294 0.000002002 -0.000002388 36 1 -0.000000210 0.000001546 -0.000002727 37 1 -0.000000025 0.000000688 -0.000003976 38 1 -0.000000323 0.000001531 0.000001809 39 1 -0.000000530 0.000002916 0.000000787 40 1 0.000000249 -0.000001332 -0.000000379 41 1 -0.000000647 0.000003553 0.000000841 42 1 0.000000417 -0.000002876 0.000003594 43 1 0.000000716 -0.000003764 -0.000002165 44 1 -0.000000360 0.000001227 0.000006075 45 1 0.000000514 -0.000002610 -0.000002054 46 1 -0.000000285 0.000001774 -0.000000716 47 1 0.000000306 -0.000001372 -0.000001665 48 1 -0.000000514 0.000003040 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 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 0.000000193 RMS 0.000000020 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= 5.09D-11 DEPred=-3.65D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.18033059D-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: 0.65310 0.34690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 -0.00000 0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 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D114 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 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=-1.683820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716879 2.570074 2 9 0 -3.569143 -1.124057 1.740369 3 9 0 -7.011474 -1.113603 -1.428652 4 8 0 -0.871651 0.275448 -1.264314 5 7 0 -2.122071 2.042585 0.714939 6 7 0 1.547888 -1.021100 0.236549 7 7 0 -1.813704 2.737689 -0.402142 8 7 0 -3.474251 3.765176 0.724615 9 7 0 8.648135 0.957582 -1.666384 10 6 0 -1.559277 -0.214784 -0.140718 11 6 0 -0.888223 -1.566556 0.262675 12 6 0 -1.431731 0.804091 1.016685 13 6 0 -3.037259 -0.461097 -0.474550 14 6 0 -0.806521 -2.523754 -0.929625 15 6 0 0.476515 -1.386716 0.873046 16 6 0 -3.968857 -0.899543 0.467968 17 6 0 -3.518354 -0.256793 -1.770156 18 6 0 2.650207 -0.972064 1.061016 19 6 0 -5.304775 -1.125916 0.179647 20 6 0 -4.850677 -0.470450 -2.111017 21 6 0 -3.113233 2.666940 1.370260 22 6 0 2.403006 -1.318237 2.367221 23 6 0 -5.723122 -0.901915 -1.123832 24 6 0 3.945440 -0.566071 0.496038 25 6 0 -2.654863 3.758624 -0.352590 26 6 0 5.122839 -0.581187 1.259921 27 6 0 4.015320 -0.150181 -0.842177 28 6 0 6.332341 -0.190398 0.709816 29 6 0 5.219935 0.242340 -1.403903 30 6 0 6.388330 0.225262 -0.629191 31 6 0 7.633879 0.628818 -1.201116 32 1 0 -1.530539 -2.010858 1.029089 33 1 0 -0.372760 1.027411 1.169517 34 1 0 -1.852053 0.410570 1.942029 35 1 0 -0.151249 -2.114450 -1.699845 36 1 0 -1.797561 -2.688140 -1.360257 37 1 0 -0.407127 -3.488987 -0.607531 38 1 0 -1.065085 1.231417 -1.326218 39 1 0 -2.813441 0.072281 -2.525208 40 1 0 -5.990429 -1.464586 0.947110 41 1 0 -5.210735 -0.308461 -3.120716 42 1 0 -3.527655 2.296565 2.297602 43 1 0 3.086167 -1.357591 3.203584 44 1 0 -2.668036 4.520429 -1.120072 45 1 0 5.101829 -0.905806 2.294934 46 1 0 3.106844 -0.138716 -1.433663 47 1 0 7.236264 -0.206919 1.309264 48 1 0 5.262441 0.563409 -2.439314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081762 3.629483 6.201835 2.933217 0.000000 6 N 2.562413 5.334424 8.720328 3.128545 4.804541 7 N 5.937188 4.752368 6.550037 2.773704 1.351343 8 N 7.162650 4.994533 6.399295 4.786185 2.189932 9 N 9.353060 12.853057 15.797774 9.552659 11.083558 10 C 3.864942 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678121 2.968165 6.386763 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089022 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258190 9.978304 4.400787 5.655308 19 C 6.536402 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965111 3.836208 6.109230 4.205342 1.342262 22 C 1.712383 6.008096 10.152977 5.143079 5.873796 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637321 11.138141 5.197246 6.608153 25 C 7.079314 5.390451 6.623938 4.017910 2.090042 26 C 4.703976 8.722161 12.439993 6.560449 7.724630 27 C 4.975927 8.071064 11.084328 4.923601 6.700776 28 C 6.078851 9.998657 13.545580 7.484097 8.744330 29 C 6.293704 9.434054 12.306362 6.093275 7.850823 30 C 6.767361 10.324086 13.490235 7.287882 8.805468 31 C 8.192129 11.714633 14.750395 8.513102 10.042338 32 H 2.768076 2.334147 6.073401 3.304698 4.108407 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419289 2.311740 6.348559 3.355605 2.059644 35 H 4.382083 4.949541 6.938150 2.533827 5.195793 36 H 4.783439 3.898556 5.446901 3.106343 5.176051 37 H 3.817938 4.593895 7.066405 3.849430 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360619 5.195206 2.598845 4.755505 5.457060 42 H 5.872046 3.465961 6.136058 4.881241 2.131899 43 H 2.446990 6.818261 11.112132 6.188154 6.699275 44 H 8.012780 6.391740 7.120603 4.611688 3.131301 45 H 4.435237 8.691429 12.674398 7.053090 7.960786 46 H 4.906617 7.457492 10.165175 4.003578 6.059383 47 H 6.777928 10.852825 14.536722 8.520227 9.643232 48 H 7.117244 9.915350 12.429111 6.252250 8.165065 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687243 12.670899 0.000000 10 C 3.232174 2.974924 4.500668 10.387173 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580232 2.428534 3.609047 10.431976 1.547241 13 C 4.673632 3.425575 4.414787 11.831380 1.535104 14 C 3.026743 5.382884 7.028793 10.102131 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930308 2.577881 17 C 5.502529 3.707319 4.733082 12.227384 2.548493 18 C 1.377410 5.985783 7.750071 6.865668 4.442679 19 C 6.853701 5.239609 5.250771 14.227878 3.868017 20 C 6.837829 4.736625 5.279762 13.581418 3.844575 21 C 6.050867 2.198907 1.324127 12.266739 3.605852 22 C 2.315013 6.473064 7.942380 7.775022 4.817370 23 C 7.398136 5.389908 5.500538 14.501211 4.333159 24 C 2.454107 6.699948 8.594403 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718773 4.127126 26 C 3.744475 7.867212 9.648180 4.833093 6.837157 27 C 2.830260 6.520042 8.595262 4.834193 5.618928 28 C 4.879041 8.727439 10.574309 3.510996 7.937357 29 C 4.215601 7.530097 9.619242 3.511841 6.911028 30 C 5.072751 8.581212 10.565713 2.592061 7.974754 31 C 6.467488 9.713008 11.701954 1.163303 9.292482 32 H 3.329332 4.967626 6.101909 10.939955 2.143632 33 H 2.959005 2.733402 4.160835 9.456413 2.160460 34 H 4.064227 3.303346 3.920077 11.116376 2.194224 35 H 2.798589 5.290657 7.175678 9.320282 2.832340 36 H 4.064583 5.509798 6.985934 11.067862 2.767950 37 H 3.259604 6.386872 7.987787 10.143516 3.502252 38 H 3.787307 1.919167 4.053385 9.723031 1.934201 39 H 5.276738 3.551237 4.963415 11.527752 2.709451 40 H 7.584708 6.076564 5.807845 15.066015 4.730801 41 H 7.580109 5.311261 5.864849 13.992363 4.714054 42 H 6.404371 3.228132 2.152663 12.874623 4.015817 43 H 3.358992 7.333574 8.684878 7.746748 5.836995 44 H 7.093868 2.103204 2.150176 11.876365 4.960919 45 H 4.108618 8.268849 9.891062 5.633875 7.126026 46 H 2.449194 5.792196 7.950431 5.653489 4.842539 47 H 5.845616 9.669620 11.438290 3.493412 8.914261 48 H 4.844463 7.677851 9.828100 3.495099 7.240509 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572880 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220857 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747305 4.805847 2.442662 4.686891 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090020 2.798169 5.180834 6.531313 24 C 4.941633 5.573364 7.050613 5.333495 3.584555 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172384 6.703771 8.343261 6.612487 4.731477 27 C 5.222218 5.834070 7.068995 5.375096 4.122396 28 C 7.364122 7.833517 9.448037 7.687371 5.979006 29 C 6.584769 7.100667 8.339051 6.647886 5.508026 30 C 7.546806 8.012322 9.451811 7.707998 6.309100 31 C 8.921244 9.334594 10.751232 9.014032 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648700 4.949809 40 H 5.148917 5.092491 3.427728 5.613989 6.467837 41 H 5.631540 5.712856 3.427753 5.394952 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948574 5.465052 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288486 6.982484 45 H 6.359827 6.873505 8.608865 6.922726 4.862774 46 H 4.569120 5.243258 6.226864 4.610519 3.714437 47 H 8.303689 8.731659 10.430334 8.664106 6.875784 48 H 7.047565 7.537493 8.590398 6.974385 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824829 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777039 4.309820 6.823139 4.539403 4.998122 22 C 6.662064 7.301168 1.373723 8.014509 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806376 1.470258 9.272541 9.174833 25 C 4.909014 4.344960 7.247169 5.582476 5.079245 26 C 9.131674 9.162795 2.511226 10.497565 10.528367 27 C 8.125584 7.591361 2.482171 9.426578 8.962056 28 C 10.328410 10.158290 3.780536 11.686691 11.536699 29 C 9.446782 8.760192 3.762194 10.730763 10.120539 30 C 10.475699 9.983815 4.273635 11.798670 11.357601 31 C 11.821388 11.201804 5.702373 13.129904 12.565845 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749542 34 H 2.893114 4.123378 4.791472 4.169900 5.118117 35 H 4.555167 3.846197 4.095797 5.573915 4.995640 36 H 3.354998 3.006758 5.346973 4.136714 3.847507 37 H 4.532972 4.634491 4.297236 5.494608 5.578277 38 H 4.023927 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709087 4.802747 7.097820 4.399690 5.370538 43 H 7.580683 8.340835 2.220200 8.922207 9.592992 44 H 5.795697 4.895661 7.950367 6.365758 5.536675 45 H 9.252847 9.552682 2.745432 10.621690 10.892856 46 H 7.366180 6.634788 2.669534 8.621640 7.993185 47 H 11.257985 11.186917 4.656070 12.625302 12.564311 48 H 9.788227 8.844369 4.629661 11.017207 10.171126 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076292 8.854080 0.000000 24 C 7.812905 2.538933 9.809070 0.000000 25 C 2.090476 7.665111 5.632908 7.936445 0.000000 26 C 8.854117 3.027680 11.109456 1.403571 9.051343 27 C 7.977927 3.776791 9.771474 1.403093 7.746599 28 C 9.890371 4.411200 12.214856 2.425722 9.873870 29 C 9.111331 4.959019 11.006282 2.426447 8.688035 30 C 10.011958 5.219549 12.173844 2.803580 9.712904 31 C 11.236829 6.624658 13.444649 4.232337 10.787673 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199773 3.826413 6.132546 4.651839 3.870960 34 H 2.647395 4.612493 5.109530 6.054391 4.137541 35 H 6.407854 4.868183 5.731300 4.899209 6.525042 36 H 6.153341 5.780613 4.319320 6.397739 6.581119 37 H 7.009287 4.632295 5.934586 5.357811 7.592442 38 H 3.677857 5.671850 5.127317 5.626450 3.140401 39 H 4.690075 7.285652 3.373301 7.430875 4.281885 40 H 5.052407 8.513982 2.162603 9.986605 6.332230 41 H 5.781123 9.439606 2.145292 9.847985 5.544021 42 H 1.081150 6.945817 5.172674 8.202893 3.150063 43 H 7.615148 1.080629 9.825362 2.948840 8.472393 44 H 3.136140 8.483319 6.223776 8.498374 1.081456 45 H 9.005930 2.731112 11.351984 2.165336 9.430406 46 H 7.377198 4.041458 8.868302 2.147003 7.039549 47 H 10.741269 5.070965 13.204115 3.408790 10.785253 48 H 9.438729 5.900826 11.160657 3.409767 8.789057 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809162 6.141687 8.077183 7.520987 8.393963 33 H 5.726898 4.968791 6.830282 6.206211 7.042097 34 H 7.077992 6.518613 8.298422 7.825380 8.634201 35 H 6.239160 4.685536 7.179511 5.872960 7.027564 36 H 7.693927 6.363901 8.753240 7.604923 8.719586 37 H 6.520981 5.546236 7.618170 6.798590 7.744311 38 H 6.947233 5.287119 7.803134 6.362844 7.553250 39 H 8.816959 7.036623 9.704623 8.113037 9.396323 40 H 11.152711 10.249109 12.390743 11.580722 12.592617 41 H 11.227070 9.504572 12.162628 10.585353 11.875642 42 H 9.175472 8.528848 10.292014 9.718091 10.544343 43 H 2.920387 4.323118 4.256625 5.323690 5.300931 44 H 9.611898 8.158374 10.322168 8.977900 10.035297 45 H 1.084930 3.404840 2.130391 3.874737 3.388939 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359728 3.254420 0.000000 34 H 9.995494 2.607709 1.779207 0.000000 35 H 8.269370 3.059453 4.260704 4.746758 0.000000 36 H 9.998980 2.497796 4.715415 4.528804 1.776171 37 H 9.053532 2.474964 4.853548 4.877972 1.774253 38 H 8.720708 4.034410 2.598004 3.460426 3.488484 39 H 10.545589 4.314897 4.529922 4.582020 3.542638 40 H 13.950591 4.493969 6.149611 4.651046 6.443968 41 H 13.021039 5.801972 6.602776 6.117935 5.556876 42 H 11.815339 4.914417 3.582833 2.547754 6.843738 43 H 6.635427 5.144818 4.667958 5.394806 5.924298 44 H 11.012749 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841916 5.913967 7.086174 6.709241 46 H 4.597525 5.574530 4.499338 6.023926 3.819627 47 H 2.675550 8.954860 7.709756 9.131221 8.201753 48 H 2.676029 8.049923 6.707790 8.356767 6.084882 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163708 4.706427 2.416179 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358828 4.694182 43 H 6.815409 5.592007 6.667455 8.346793 9.353487 44 H 7.264908 8.338174 3.664635 4.667073 7.150660 45 H 8.008665 6.741345 7.463999 9.318901 11.187808 46 H 5.527942 4.924916 4.392471 6.023767 9.496652 47 H 9.741293 8.536246 8.827625 10.760004 13.291286 48 H 7.847329 7.205647 6.459319 8.091258 11.925088 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812578 4.167134 9.292791 0.000000 45 H 11.663407 9.204519 2.256689 10.073583 0.000000 46 H 8.488644 7.991840 4.794804 7.426655 4.297770 47 H 13.212222 11.095323 4.704869 11.240313 2.452713 48 H 10.531471 10.134495 6.345763 8.960517 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795919152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1640 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3522. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000586 -0.000003086 -0.000002091 2 9 0.000000422 -0.000002209 -0.000000441 3 9 -0.000000234 0.000001487 0.000000269 4 8 -0.000000265 0.000001426 0.000000600 5 7 0.000000065 -0.000001038 0.000003132 6 7 0.000000172 -0.000000229 -0.000001430 7 7 -0.000000094 0.000000422 0.000003598 8 7 0.000000167 -0.000001094 0.000005310 9 7 -0.000000436 0.000002202 -0.000000546 10 6 0.000000002 0.000000078 0.000000181 11 6 0.000000083 -0.000000348 -0.000001597 12 6 0.000000206 -0.000001325 0.000001363 13 6 -0.000000046 0.000000468 0.000000214 14 6 -0.000000113 0.000001065 -0.000002741 15 6 0.000000215 -0.000001077 -0.000001620 16 6 0.000000040 -0.000000710 -0.000000150 17 6 -0.000000387 0.000001985 0.000000504 18 6 0.000000238 -0.000001212 -0.000001643 19 6 0.000000085 -0.000000382 -0.000000134 20 6 -0.000000456 0.000002345 0.000000585 21 6 0.000000127 -0.000001596 0.000003925 22 6 0.000000565 -0.000002781 -0.000002017 23 6 -0.000000217 0.000001151 0.000000243 24 6 0.000000125 -0.000000505 -0.000001405 25 6 -0.000000324 0.000000410 0.000005255 26 6 0.000000171 -0.000001402 -0.000001702 27 6 -0.000000207 0.000001061 -0.000000817 28 6 0.000000142 -0.000000772 -0.000001208 29 6 -0.000000538 0.000001806 -0.000000832 30 6 -0.000000271 0.000000876 -0.000000911 31 6 0.000000132 0.000001756 -0.000000935 32 1 0.000000268 -0.000001299 -0.000001964 33 1 0.000000237 -0.000001425 0.000001410 34 1 0.000000397 -0.000002398 0.000000987 35 1 -0.000000296 0.000002002 -0.000002384 36 1 -0.000000213 0.000001548 -0.000002727 37 1 -0.000000026 0.000000688 -0.000003969 38 1 -0.000000323 0.000001554 0.000001815 39 1 -0.000000519 0.000002907 0.000000776 40 1 0.000000247 -0.000001323 -0.000000387 41 1 -0.000000642 0.000003551 0.000000833 42 1 0.000000446 -0.000002879 0.000003578 43 1 0.000000703 -0.000003766 -0.000002171 44 1 -0.000000347 0.000001205 0.000006068 45 1 0.000000534 -0.000002622 -0.000002072 46 1 -0.000000268 0.000001791 -0.000000713 47 1 0.000000337 -0.000001376 -0.000001678 48 1 -0.000000491 0.000003072 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001650 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 0.000000042 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -4.05D-11 DEPred=-1.68D-12 R= 2.40D+01 Trust test= 2.40D+01 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.94089817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23593 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 0.00000 0.00000 0.00000 0.00000 2.04170 A41 2.15844 0.00000 0.00000 -0.00000 -0.00000 2.15844 A42 2.13453 -0.00000 0.00000 0.00000 0.00000 2.13453 A43 2.05598 0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 -0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A49 2.11058 -0.00000 0.00000 0.00000 0.00000 2.11058 A50 2.12380 -0.00000 0.00000 -0.00000 -0.00000 2.12380 A51 2.06671 0.00000 0.00000 -0.00000 -0.00000 2.06671 A52 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 -0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A83 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D4 3.13489 -0.00000 0.00000 -0.00001 -0.00001 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D9 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 0.00000 0.00000 0.00001 0.00001 -0.98308 D11 1.10346 0.00000 0.00000 0.00000 0.00000 1.10346 D12 -3.12113 0.00000 0.00000 0.00001 0.00001 -3.12112 D13 2.12440 0.00000 0.00000 0.00001 0.00001 2.12441 D14 -2.07224 0.00000 0.00000 0.00001 0.00001 -2.07223 D15 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D16 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11442 D19 0.03409 0.00000 0.00000 -0.00000 -0.00000 0.03408 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11940 D22 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 0.00000 0.00000 0.00001 0.00001 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D26 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D30 -0.92028 0.00000 0.00000 0.00001 0.00001 -0.92027 D31 1.24953 0.00000 0.00000 0.00001 0.00001 1.24954 D32 -2.98549 0.00000 0.00000 0.00001 0.00001 -2.98549 D33 -2.99048 0.00000 0.00000 0.00001 0.00001 -2.99048 D34 -0.82067 0.00000 0.00000 0.00001 0.00001 -0.82066 D35 1.22749 0.00000 0.00000 0.00001 0.00001 1.22749 D36 1.17589 0.00000 0.00000 0.00001 0.00001 1.17590 D37 -2.93748 0.00000 0.00000 0.00001 0.00001 -2.93748 D38 -0.88932 0.00000 0.00000 0.00001 0.00001 -0.88932 D39 1.15858 -0.00000 0.00000 -0.00000 -0.00000 1.15858 D40 -0.92604 0.00000 0.00000 -0.00000 -0.00000 -0.92604 D41 -3.02601 0.00000 0.00000 -0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 0.00000 -0.00000 -0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 -0.00000 -0.00000 1.12469 D44 -0.97528 -0.00000 0.00000 -0.00000 -0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 -0.00000 -0.00000 -0.96779 D46 -3.05241 0.00000 0.00000 -0.00000 -0.00000 -3.05241 D47 1.13080 0.00000 0.00000 -0.00000 -0.00000 1.13080 D48 -3.09718 0.00000 0.00000 0.00000 0.00000 -3.09718 D49 0.04999 0.00000 0.00000 0.00000 0.00000 0.04999 D50 1.12594 0.00000 0.00000 0.00000 0.00000 1.12594 D51 -2.01007 0.00000 0.00000 0.00000 0.00000 -2.01007 D52 -0.98670 0.00000 0.00000 0.00000 0.00000 -0.98670 D53 2.16047 -0.00000 0.00000 0.00000 0.00000 2.16047 D54 1.12735 0.00000 0.00000 0.00000 0.00000 1.12736 D55 -0.97559 -0.00000 0.00000 0.00000 0.00000 -0.97558 D56 -3.06400 0.00000 0.00000 0.00000 0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 0.00000 0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 0.00000 0.00000 3.10850 D59 1.02009 -0.00000 0.00000 0.00000 0.00000 1.02009 D60 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D61 1.06239 0.00000 0.00000 0.00000 0.00000 1.06239 D62 -1.02602 0.00000 0.00000 0.00000 0.00000 -1.02602 D63 1.93367 0.00000 0.00000 0.00002 0.00002 1.93370 D64 -1.23942 0.00000 0.00000 0.00002 0.00002 -1.23940 D65 -2.16756 0.00000 0.00000 0.00002 0.00002 -2.16754 D66 0.94252 0.00000 0.00000 0.00002 0.00002 0.94254 D67 -0.10430 0.00000 0.00000 0.00002 0.00002 -0.10428 D68 3.00578 0.00000 0.00000 0.00002 0.00002 3.00580 D69 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13771 0.00000 0.00000 0.00001 0.00001 -3.13770 D87 3.13963 -0.00000 0.00000 -0.00001 -0.00001 3.13963 D88 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06630 0.00000 0.00000 0.00008 0.00008 -3.06622 D90 0.07584 0.00000 0.00000 0.00008 0.00008 0.07592 D91 0.07833 0.00000 0.00000 0.00009 0.00009 0.07841 D92 -3.06272 0.00000 0.00000 0.00009 0.00009 -3.06263 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13771 0.00000 0.00000 0.00001 0.00001 -3.13770 D102 0.00960 0.00000 0.00000 0.00001 0.00001 0.00962 D103 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13253 0.00000 0.00000 0.00001 0.00001 -3.13252 D105 3.13842 -0.00000 0.00000 -0.00001 -0.00001 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 0.00000 0.00000 -0.00001 -0.00001 3.13420 D112 -0.00466 0.00000 0.00000 -0.00001 -0.00001 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.532094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716908 2.570076 2 9 0 -3.569137 -1.124027 1.740386 3 9 0 -7.011485 -1.113597 -1.428616 4 8 0 -0.871653 0.275413 -1.264334 5 7 0 -2.122047 2.042588 0.714901 6 7 0 1.547881 -1.021107 0.236554 7 7 0 -1.813684 2.737670 -0.402195 8 7 0 -3.474207 3.765194 0.724564 9 7 0 8.648112 0.957660 -1.666354 10 6 0 -1.559275 -0.214798 -0.140727 11 6 0 -0.888229 -1.566569 0.262682 12 6 0 -1.431715 0.804092 1.016661 13 6 0 -3.037260 -0.461106 -0.474547 14 6 0 -0.806532 -2.523781 -0.929607 15 6 0 0.476511 -1.386731 0.873051 16 6 0 -3.968857 -0.899530 0.467984 17 6 0 -3.518361 -0.256819 -1.770154 18 6 0 2.650202 -0.972078 1.061020 19 6 0 -5.304778 -1.125898 0.179674 20 6 0 -4.850688 -0.470472 -2.111004 21 6 0 -3.113194 2.666965 1.370223 22 6 0 2.403005 -1.318263 2.367223 23 6 0 -5.723130 -0.901915 -1.123806 24 6 0 3.945432 -0.566072 0.496045 25 6 0 -2.654831 3.758615 -0.352650 26 6 0 5.122849 -0.581286 1.259898 27 6 0 4.015291 -0.150068 -0.842136 28 6 0 6.332347 -0.190476 0.709800 29 6 0 5.219901 0.242473 -1.403856 30 6 0 6.388315 0.225301 -0.629172 31 6 0 7.633860 0.628878 -1.201091 32 1 0 -1.530547 -2.010859 1.029101 33 1 0 -0.372741 1.027406 1.169484 34 1 0 -1.852035 0.410587 1.942013 35 1 0 -0.151256 -2.114490 -1.699831 36 1 0 -1.797572 -2.688165 -1.360239 37 1 0 -0.407145 -3.489013 -0.607502 38 1 0 -1.065080 1.231383 -1.326250 39 1 0 -2.813450 0.072237 -2.525214 40 1 0 -5.990430 -1.464549 0.947146 41 1 0 -5.210750 -0.308496 -3.120703 42 1 0 -3.527610 2.296609 2.297575 43 1 0 3.086167 -1.357615 3.203584 44 1 0 -2.668004 4.520408 -1.120144 45 1 0 5.101855 -0.906003 2.294881 46 1 0 3.106801 -0.138531 -1.433600 47 1 0 7.236284 -0.207074 1.309224 48 1 0 5.262392 0.563632 -2.439240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437957 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615413 4.273546 6.297133 0.000000 5 N 5.081786 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334415 8.720327 3.128542 4.804520 7 N 5.937214 4.752365 6.550033 2.773701 1.351344 8 N 7.162673 4.994536 6.399307 4.786186 2.189932 9 N 9.353058 12.853034 15.797773 9.552644 11.083491 10 C 3.864954 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392688 3.840940 12 C 3.678143 2.968164 6.386764 2.407511 1.449651 13 C 5.019029 2.372400 4.138896 2.419934 2.919055 14 C 3.914312 4.089030 6.382717 2.819889 5.028590 15 C 1.750356 4.145908 7.838518 3.024679 4.305547 16 C 5.230218 1.352472 3.591727 3.738193 3.482490 17 C 6.260109 3.616423 3.612843 2.746669 3.662303 18 C 2.538211 6.258179 9.978302 4.400792 5.655296 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663335 21 C 5.965133 3.836212 6.109240 4.205344 1.342262 22 C 1.712383 6.008089 10.152975 5.143092 5.873805 23 C 7.497422 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637307 11.138139 5.197243 6.608124 25 C 7.079340 5.390450 6.623941 4.017909 2.090042 26 C 4.703975 8.722159 12.439997 6.560467 7.724652 27 C 4.975926 8.071033 11.084320 4.923566 6.700673 28 C 6.078850 9.998651 13.545583 7.484108 8.744334 29 C 6.293702 9.434023 12.306354 6.093241 7.850716 30 C 6.767359 10.324066 13.490233 7.287871 8.805414 31 C 8.192128 11.714611 14.750394 8.513089 10.042276 32 H 2.768074 2.334148 6.073395 3.304698 4.108409 33 H 3.279272 3.895066 7.443584 2.595742 2.072996 34 H 3.419307 2.311738 6.348559 3.355605 2.059645 35 H 4.382073 4.949548 6.938162 2.533825 5.195791 36 H 4.783430 3.898570 5.446910 3.106335 5.176052 37 H 3.817919 4.593902 7.066409 3.849429 5.940391 38 H 5.212346 4.606790 6.392898 0.977305 2.437525 39 H 6.470063 4.494158 4.498025 2.324150 3.854694 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360621 5.195206 2.598845 4.755504 5.457064 42 H 5.872065 3.465968 6.136073 4.881244 2.131899 43 H 2.446991 6.818254 11.112129 6.188167 6.699285 44 H 8.012807 6.391738 7.120604 4.611686 3.131302 45 H 4.435236 8.691439 12.674405 7.053123 7.960859 46 H 4.906615 7.457449 10.165161 4.003510 6.059223 47 H 6.777927 10.852826 14.536729 8.520249 9.643265 48 H 7.117243 9.915310 12.429100 6.252198 8.164915 6 7 8 9 10 6 N 0.000000 7 N 5.082965 0.000000 8 N 6.954725 2.254490 0.000000 9 N 7.612481 10.687176 12.670807 0.000000 10 C 3.232165 2.974922 4.500670 10.387153 0.000000 11 C 2.496567 4.452528 5.943763 10.051603 1.562155 12 C 3.580211 2.428534 3.609047 10.431925 1.547241 13 C 4.673627 3.425572 4.414794 11.831367 1.535104 14 C 3.026751 5.382880 7.028797 10.102155 2.553499 15 C 1.298708 4.886914 6.494039 8.872419 2.558436 16 C 5.522928 4.316388 4.697890 12.930292 2.577881 17 C 5.502529 3.707317 4.733092 12.227379 2.548493 18 C 1.377410 5.985776 7.750054 6.865667 4.442675 19 C 6.853697 5.239606 5.250779 14.227867 3.868017 20 C 6.837830 4.736623 5.279774 13.581417 3.844575 21 C 6.050843 2.198907 1.324127 12.266656 3.605855 22 C 2.315013 6.473078 7.942385 7.775020 4.817376 23 C 7.398135 5.389905 5.500549 14.501207 4.333159 24 C 2.454107 6.699923 8.594366 5.395640 5.552537 25 C 6.391846 1.323749 1.353444 11.718690 4.127126 26 C 3.744471 7.867243 9.648204 4.833093 6.837166 27 C 2.830264 6.519934 8.595138 4.834194 5.618892 28 C 4.879039 8.727451 10.574310 3.510996 7.937360 29 C 4.215604 7.529984 9.619109 3.511841 6.910993 30 C 5.072752 8.581160 10.565641 2.592061 7.974738 31 C 6.467489 9.712947 11.701870 1.163303 9.292464 32 H 3.329333 4.967626 6.101913 10.939959 2.143632 33 H 2.958978 2.733404 4.160833 9.456354 2.160460 34 H 4.064205 3.303346 3.920078 11.116326 2.194224 35 H 2.798596 5.290652 7.175680 9.320306 2.832341 36 H 4.064590 5.509791 6.985940 11.067885 2.767948 37 H 3.259620 6.386869 7.987790 10.143558 3.502252 38 H 3.787299 1.919163 4.053385 9.722998 1.934201 39 H 5.276739 3.551236 4.963426 11.527750 2.709451 40 H 7.584703 6.076560 5.807852 15.066002 4.730802 41 H 7.580111 5.311259 5.864863 13.992368 4.714054 42 H 6.404347 3.228132 2.152663 12.874538 4.015822 43 H 3.358992 7.333590 8.684885 7.746743 5.837001 44 H 7.093850 2.103204 2.150176 11.876279 4.960919 45 H 4.108611 8.268933 9.891148 5.633877 7.126051 46 H 2.449202 5.792021 7.950246 5.653489 4.842479 47 H 5.845614 9.669664 11.438328 3.493412 8.914274 48 H 4.844467 7.677685 9.827910 3.495099 7.240459 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531171 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819915 4.490293 17 C 3.572879 3.639500 1.397064 3.633133 4.921609 18 C 3.675766 4.451830 5.913230 4.280115 2.220856 19 C 4.439256 4.407497 2.451854 4.839298 5.828560 20 C 4.747304 4.805848 2.442662 4.686894 6.174395 21 C 4.909168 2.534300 3.632323 6.128112 5.437427 22 C 3.914456 4.586228 6.197327 4.756415 2.438979 23 C 5.073499 5.090021 2.798169 5.180841 6.531312 24 C 4.941633 5.573338 7.050607 5.333504 3.584554 25 C 5.644210 3.478539 4.238769 6.574010 6.146725 26 C 6.172380 6.703785 8.343268 6.612471 4.731474 27 C 5.222222 5.833988 7.068971 5.375141 4.122398 28 C 7.364120 7.833517 9.448040 7.687363 5.979004 29 C 6.584773 7.100586 8.339026 6.647930 5.508027 30 C 7.546807 8.012280 9.451800 7.708017 6.309100 31 C 8.921246 9.334547 10.751221 9.014055 7.719611 32 H 1.094241 2.816713 2.633035 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576268 34 H 2.767349 1.089858 2.829199 4.236720 3.129721 35 H 2.166750 4.187723 3.544577 1.090940 2.746533 36 H 2.172270 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750726 39 H 3.763579 3.871651 2.130677 3.648698 4.949812 40 H 5.148918 5.092490 3.427728 5.613998 6.467834 41 H 5.631539 5.712858 3.427753 5.394954 7.032610 42 H 5.102085 2.874217 3.940824 6.407428 5.623989 43 H 4.948574 5.465059 7.199218 5.796233 3.498934 44 H 6.490847 4.461541 5.036728 7.288483 6.982484 45 H 6.359818 6.873558 8.608883 6.922684 4.862767 46 H 4.569128 5.243133 6.226823 4.610597 3.714441 47 H 8.303685 8.731681 10.430345 8.664086 6.875782 48 H 7.047573 7.537382 8.590363 6.974450 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645968 6.824830 0.000000 19 C 1.385298 2.783597 8.005132 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777046 4.309830 6.823121 4.539411 4.998133 22 C 6.662062 7.301173 1.373723 8.014506 8.566757 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921360 7.806376 1.470258 9.272534 9.174834 25 C 4.909014 4.344964 7.247158 5.582478 5.079250 26 C 9.131676 9.162805 2.511225 10.497566 10.528375 27 C 8.125560 7.591345 2.482171 9.426560 8.962046 28 C 10.328409 10.158298 3.780535 11.686690 11.536706 29 C 9.446758 8.760176 3.762194 10.730745 10.120529 30 C 10.475686 9.983812 4.273634 11.798661 11.357601 31 C 11.821374 11.201800 5.702373 13.129894 12.565844 32 H 2.737747 3.855371 4.307987 3.968564 4.822487 33 H 4.139714 4.492842 3.626001 5.471877 5.749543 34 H 2.893113 4.123379 4.791456 4.169899 5.118117 35 H 4.555176 3.846204 4.095799 5.573926 4.995650 36 H 3.355010 3.006757 5.346975 4.136727 3.847509 37 H 4.532977 4.634490 4.297243 5.494613 5.578278 38 H 4.023926 2.903512 4.935343 5.079333 4.224095 39 H 3.352392 1.084110 6.618396 3.867643 2.148591 40 H 2.153045 3.866970 8.655404 1.083428 3.411668 41 H 3.843214 2.165834 8.928702 3.401393 1.084146 42 H 3.709098 4.802760 7.097799 4.399703 5.370553 43 H 7.580680 8.340840 2.220199 8.922202 9.592994 44 H 5.795696 4.895663 7.950358 6.365758 5.536677 45 H 9.252859 9.552699 2.745429 10.621698 10.892870 46 H 7.366144 6.634759 2.669534 8.621613 7.993165 47 H 11.257991 11.186931 4.656070 12.625307 12.564324 48 H 9.788194 8.844345 4.629661 11.017182 10.171111 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076303 8.854079 0.000000 24 C 7.812869 2.538932 9.809068 0.000000 25 C 2.090476 7.665123 5.632911 7.936415 0.000000 26 C 8.854135 3.027681 11.109460 1.403571 9.051373 27 C 7.977814 3.776788 9.771462 1.403093 7.746479 28 C 9.890368 4.411199 12.214859 2.425722 9.873880 29 C 9.111211 4.959016 11.006271 2.426446 8.687906 30 C 10.011892 5.219546 12.173840 2.803580 9.712840 31 C 11.236754 6.624656 13.444646 4.232337 10.787598 32 H 4.950068 4.212255 4.841748 5.688401 6.038219 33 H 3.199771 3.826422 6.132547 4.651807 3.870960 34 H 2.647396 4.612493 5.109529 6.054363 4.137542 35 H 6.407857 4.868177 5.731312 4.899216 6.525041 36 H 6.153349 5.780610 4.319329 6.397747 6.581118 37 H 7.009291 4.632287 5.934589 5.357829 7.592441 38 H 3.677857 5.671864 5.127317 5.626440 3.140400 39 H 4.690084 7.285659 3.373301 7.430877 4.281890 40 H 5.052414 8.513976 2.162603 9.986597 6.332230 41 H 5.781135 9.439609 2.145292 9.847989 5.544027 42 H 1.081150 6.945815 5.172690 8.202854 3.150063 43 H 7.615152 1.080629 9.825360 2.948838 8.472407 44 H 3.136140 8.483333 6.223777 8.498346 1.081456 45 H 9.006005 2.731113 11.351993 2.165335 9.430497 46 H 7.377030 4.041454 8.868282 2.147004 7.039362 47 H 10.741300 5.070965 13.204123 3.408790 10.785299 48 H 9.438562 5.900822 11.160640 3.409767 8.788868 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789066 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402006 0.000000 31 C 3.718352 3.718823 2.452914 2.453084 1.428758 32 H 6.809157 6.141693 8.077181 7.520993 8.393965 33 H 5.726916 4.968690 6.830282 6.206114 7.042046 34 H 7.078001 6.518538 8.298417 7.825304 8.634158 35 H 6.239141 4.685585 7.179502 5.873006 7.027582 36 H 7.693912 6.363941 8.753233 7.604964 8.719603 37 H 6.520958 5.546310 7.618161 6.798663 7.744344 38 H 6.947257 5.287054 7.803147 6.362779 7.553225 39 H 8.816972 7.036609 9.704635 8.113024 9.396322 40 H 11.152710 10.249090 12.390740 11.580703 12.592605 41 H 11.227081 9.504567 12.162638 10.585349 11.875646 42 H 9.175483 8.528738 10.292005 9.717975 10.544275 43 H 2.920389 4.323111 4.256625 5.323684 5.300926 44 H 9.611933 8.158251 10.322182 8.977765 10.035233 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873114 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410088 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.359671 3.254424 0.000000 34 H 9.995447 2.607712 1.779207 0.000000 35 H 8.269392 3.059453 4.260697 4.746756 0.000000 36 H 9.999001 2.497797 4.715412 4.528807 1.776171 37 H 9.053571 2.474963 4.853546 4.877972 1.774253 38 H 8.720678 4.034410 2.598004 3.460425 3.488482 39 H 10.545588 4.314891 4.529923 4.582021 3.542642 40 H 13.950579 4.493966 6.149611 4.651044 6.443979 41 H 13.021044 5.801966 6.602778 6.117936 5.556886 42 H 11.815262 4.914425 3.582830 2.547755 6.843744 43 H 6.635422 5.144818 4.667969 5.394807 5.924293 44 H 11.012672 6.969254 4.765678 5.189724 7.119827 45 H 4.581346 6.841905 5.914033 7.086220 6.709198 46 H 4.597525 5.574541 4.499185 6.023815 3.819716 47 H 2.675550 8.954856 7.709781 9.131236 8.201731 48 H 2.676029 8.049933 6.707659 8.356666 6.084952 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987550 4.819919 0.000000 39 H 3.163700 4.706424 2.416182 0.000000 40 H 4.939769 6.139093 6.057678 4.950980 0.000000 41 H 4.517947 6.285419 4.772617 2.499322 4.300204 42 H 6.420328 7.186808 4.508977 5.358839 4.694194 43 H 6.815405 5.592000 6.667470 8.346801 9.353479 44 H 7.264904 8.338172 3.664633 4.667077 7.150659 45 H 8.008626 6.741279 7.464053 9.318923 11.187813 46 H 5.528010 4.925037 4.392354 6.023738 9.496626 47 H 9.741273 8.536216 8.827657 10.760023 13.291288 48 H 7.847389 7.205751 6.459221 8.091235 11.925063 41 42 43 44 45 41 H 0.000000 42 H 6.243178 0.000000 43 H 10.485041 7.610273 0.000000 44 H 5.812582 4.167134 9.292807 0.000000 45 H 11.663421 9.204586 2.256699 10.073680 0.000000 46 H 8.488631 7.991683 4.794796 7.426462 4.297770 47 H 13.212237 11.095345 4.704871 11.240366 2.452715 48 H 10.531462 10.134336 6.345755 8.960316 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739703 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9803152055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000627 -0.000003072 -0.000002019 2 9 0.000000369 -0.000002209 -0.000000518 3 9 -0.000000317 0.000001470 0.000000230 4 8 -0.000000203 0.000001437 0.000000641 5 7 0.000000063 -0.000000806 0.000002872 6 7 -0.000000157 -0.000000277 -0.000001430 7 7 -0.000000239 0.000000484 0.000003978 8 7 -0.000000190 -0.000000936 0.000005448 9 7 -0.000000381 0.000002198 -0.000000568 10 6 -0.000000112 0.000000154 0.000000176 11 6 0.000000123 -0.000000423 -0.000001578 12 6 0.000000189 -0.000001325 0.000001412 13 6 -0.000000141 0.000000419 0.000000201 14 6 -0.000000123 0.000001090 -0.000002753 15 6 0.000000330 -0.000000976 -0.000001830 16 6 0.000000314 -0.000000647 -0.000000166 17 6 -0.000000339 0.000001982 0.000000595 18 6 0.000000270 -0.000001283 -0.000001619 19 6 0.000000017 -0.000000424 -0.000000084 20 6 -0.000000323 0.000002394 0.000000523 21 6 0.000000346 -0.000001920 0.000003995 22 6 0.000000452 -0.000002773 -0.000001881 23 6 -0.000000251 0.000001138 0.000000248 24 6 0.000000148 -0.000000499 -0.000001361 25 6 0.000000082 0.000000191 0.000004945 26 6 0.000000426 -0.000001346 -0.000001630 27 6 -0.000000120 0.000001133 -0.000001063 28 6 0.000000164 -0.000000586 -0.000001721 29 6 0.000000001 0.000001797 -0.000000589 30 6 -0.000000076 0.000000924 -0.000000994 31 6 -0.000000613 0.000001528 -0.000000613 32 1 0.000000281 -0.000001292 -0.000001974 33 1 0.000000210 -0.000001459 0.000001414 34 1 0.000000419 -0.000002368 0.000000968 35 1 -0.000000304 0.000001982 -0.000002386 36 1 -0.000000184 0.000001547 -0.000002711 37 1 -0.000000024 0.000000685 -0.000003984 38 1 -0.000000350 0.000001484 0.000001782 39 1 -0.000000561 0.000002915 0.000000803 40 1 0.000000241 -0.000001340 -0.000000355 41 1 -0.000000665 0.000003550 0.000000835 42 1 0.000000421 -0.000002840 0.000003583 43 1 0.000000734 -0.000003764 -0.000002157 44 1 -0.000000396 0.000001296 0.000006062 45 1 0.000000507 -0.000002607 -0.000002039 46 1 -0.000000342 0.000001751 -0.000000724 47 1 0.000000234 -0.000001381 -0.000001667 48 1 -0.000000560 0.000003004 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001650 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 0.000000060 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= 1.82D-11 DEPred=-1.53D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.74283310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33166 0.66834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 -0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 -0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A14 1.92591 0.00000 -0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 -0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92545 0.00000 0.00000 -0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 0.00000 -0.00000 0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 -0.00000 0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 -0.00000 0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 0.00000 2.20619 A48 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 -0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 -0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92737 0.00000 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2.11042 A73 2.07346 -0.00000 -0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 -0.00000 -0.00000 0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 -0.00000 0.00000 2.09087 A79 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 -0.00000 0.00000 2.09247 A81 2.09170 0.00000 -0.00000 0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 -0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00001 0.00000 0.00001 3.13489 D5 -2.80169 0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.819775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716899 2.570072 2 9 0 -3.569139 -1.124042 1.740377 3 9 0 -7.011481 -1.113596 -1.428631 4 8 0 -0.871652 0.275431 -1.264326 5 7 0 -2.122057 2.042585 0.714922 6 7 0 1.547884 -1.021104 0.236550 7 7 0 -1.813694 2.737680 -0.402166 8 7 0 -3.474227 3.765184 0.724595 9 7 0 8.648124 0.957622 -1.666367 10 6 0 -1.559276 -0.214791 -0.140724 11 6 0 -0.888226 -1.566564 0.262675 12 6 0 -1.431721 0.804090 1.016673 13 6 0 -3.037260 -0.461101 -0.474549 14 6 0 -0.806527 -2.523767 -0.929621 15 6 0 0.476513 -1.386726 0.873045 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518358 -0.256804 -1.770155 18 6 0 2.650204 -0.972073 1.061017 19 6 0 -5.304777 -1.125905 0.179662 20 6 0 -4.850684 -0.470458 -2.111009 21 6 0 -3.113211 2.666950 1.370246 22 6 0 2.403005 -1.318255 2.367220 23 6 0 -5.723127 -0.901912 -1.123817 24 6 0 3.945436 -0.566072 0.496042 25 6 0 -2.654847 3.758620 -0.352615 26 6 0 5.122840 -0.581220 1.259915 27 6 0 4.015309 -0.150140 -0.842162 28 6 0 6.332340 -0.190420 0.709814 29 6 0 5.219921 0.242390 -1.403884 30 6 0 6.388322 0.225282 -0.629181 31 6 0 7.633870 0.628849 -1.201103 32 1 0 -1.530544 -2.010861 1.029091 33 1 0 -0.372748 1.027406 1.169499 34 1 0 -1.852041 0.410576 1.942021 35 1 0 -0.151252 -2.114469 -1.699842 36 1 0 -1.797567 -2.688151 -1.360253 37 1 0 -0.407137 -3.489000 -0.607523 38 1 0 -1.065083 1.231400 -1.326234 39 1 0 -2.813447 0.072261 -2.525211 40 1 0 -5.990430 -1.464566 0.947129 41 1 0 -5.210745 -0.308474 -3.120708 42 1 0 -3.527628 2.296584 2.297593 43 1 0 3.086166 -1.357610 3.203582 44 1 0 -2.668020 4.520420 -1.120102 45 1 0 5.101835 -0.905873 2.294918 46 1 0 3.106828 -0.138652 -1.433641 47 1 0 7.236268 -0.206966 1.309254 48 1 0 5.262423 0.563492 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751873 4.678936 0.000000 4 O 4.615406 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334418 8.720328 3.128544 4.804529 7 N 5.937201 4.752366 6.550034 2.773704 1.351343 8 N 7.162661 4.994532 6.399300 4.786186 2.189932 9 N 9.353059 12.853045 15.797775 9.552652 11.083523 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678131 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089028 6.382715 2.819890 5.028590 15 C 1.750356 4.145910 7.838518 3.024677 4.305548 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258183 9.978303 4.400790 5.655300 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405038 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836208 6.109235 4.205344 1.342262 22 C 1.712383 6.008090 10.152975 5.143086 5.873799 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637312 11.138140 5.197245 6.608136 25 C 7.079327 5.390448 6.623938 4.017910 2.090042 26 C 4.703976 8.722156 12.439994 6.560456 7.724629 27 C 4.975927 8.071050 11.084326 4.923589 6.700732 28 C 6.078851 9.998650 13.545581 7.484100 8.744322 29 C 6.293704 9.434039 12.306361 6.093262 7.850776 30 C 6.767360 10.324075 13.490235 7.287877 8.805439 31 C 8.192129 11.714621 14.750396 8.513096 10.042306 32 H 2.768075 2.334148 6.073397 3.304698 4.108408 33 H 3.279259 3.895067 7.443584 2.595742 2.072996 34 H 3.419296 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949546 6.938158 2.533826 5.195792 36 H 4.783434 3.898566 5.446908 3.106338 5.176052 37 H 3.817929 4.593900 7.066408 3.849429 5.940391 38 H 5.212337 4.606790 6.392897 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854694 40 H 6.937720 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457063 42 H 5.872053 3.465962 6.136065 4.881243 2.131899 43 H 2.446990 6.818255 11.112129 6.188162 6.699279 44 H 8.012794 6.391737 7.120602 4.611688 3.131302 45 H 4.435237 8.691428 12.674399 7.053102 7.960805 46 H 4.906616 7.457474 10.165172 4.003554 6.059320 47 H 6.777928 10.852820 14.536724 8.520234 9.643233 48 H 7.117244 9.915333 12.429109 6.252230 8.165003 6 7 8 9 10 6 N 0.000000 7 N 5.082973 0.000000 8 N 6.954735 2.254490 0.000000 9 N 7.612480 10.687209 12.670853 0.000000 10 C 3.232169 2.974923 4.500669 10.387163 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580219 2.428534 3.609047 10.431949 1.547241 13 C 4.673629 3.425573 4.414790 11.831374 1.535104 14 C 3.026748 5.382882 7.028795 10.102143 2.553499 15 C 1.298708 4.886914 6.494040 8.872419 2.558436 16 C 5.522931 4.316389 4.697885 12.930300 2.577881 17 C 5.502529 3.707319 4.733087 12.227383 2.548493 18 C 1.377410 5.985779 7.750060 6.865668 4.442676 19 C 6.853699 5.239607 5.250773 14.227873 3.868017 20 C 6.837830 4.736624 5.279768 13.581419 3.844575 21 C 6.050853 2.198907 1.324127 12.266696 3.605854 22 C 2.315013 6.473071 7.942381 7.775021 4.817372 23 C 7.398136 5.389906 5.500542 14.501210 4.333159 24 C 2.454107 6.699935 8.594382 5.395640 5.552541 25 C 6.391856 1.323749 1.353444 11.718732 4.127126 26 C 3.744474 7.867217 9.648179 4.833093 6.837158 27 C 2.830261 6.519998 8.595210 4.834194 5.618913 28 C 4.879040 8.727436 10.574298 3.510996 7.937355 29 C 4.215602 7.530050 9.619185 3.511841 6.911013 30 C 5.072752 8.581186 10.565675 2.592061 7.974746 31 C 6.467489 9.712977 11.701911 1.163303 9.292473 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958989 2.733403 4.160834 9.456381 2.160460 34 H 4.064213 3.303346 3.920077 11.116348 2.194224 35 H 2.798593 5.290654 7.175679 9.320294 2.832341 36 H 4.064587 5.509794 6.985937 11.067873 2.767949 37 H 3.259613 6.386871 7.987789 10.143537 3.502252 38 H 3.787303 1.919166 4.053386 9.723016 1.934201 39 H 5.276740 3.551238 4.963422 11.527753 2.709451 40 H 7.584705 6.076561 5.807846 15.066009 4.730802 41 H 7.580111 5.311260 5.864857 13.992368 4.714054 42 H 6.404356 3.228132 2.152663 12.874578 4.015820 43 H 3.358992 7.333583 8.684880 7.746747 5.836998 44 H 7.093859 2.103204 2.150176 11.876323 4.960919 45 H 4.108616 8.268874 9.891084 5.633876 7.126033 46 H 2.449197 5.792130 7.950359 5.653489 4.842516 47 H 5.845616 9.669628 11.438291 3.493412 8.914263 48 H 4.844464 7.677784 9.828022 3.495099 7.240489 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905580 3.072109 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819913 4.490294 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451834 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839296 5.828561 20 C 4.747304 4.805848 2.442662 4.686893 6.174395 21 C 4.909166 2.534299 3.632319 6.128110 5.437427 22 C 3.914456 4.586223 6.197325 4.756418 2.438978 23 C 5.073499 5.090021 2.798169 5.180839 6.531313 24 C 4.941633 5.573348 7.050610 5.333501 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172383 6.703769 8.343262 6.612484 4.731476 27 C 5.222220 5.834034 7.068986 5.375114 4.122397 28 C 7.364122 7.833509 9.448036 7.687371 5.979005 29 C 6.584771 7.100630 8.339041 6.647904 5.508026 30 C 7.546806 8.012299 9.451806 7.708008 6.309100 31 C 8.921245 9.334569 10.751227 9.014044 7.719611 32 H 1.094241 2.816712 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829200 4.236720 3.129723 35 H 2.166750 4.187725 3.544575 1.090940 2.746534 36 H 2.172269 4.240208 2.698345 1.092990 3.442785 37 H 2.164360 4.703021 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648698 4.949811 40 H 5.148918 5.092490 3.427728 5.613996 6.467835 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623989 43 H 4.948574 5.465054 7.199216 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359824 6.873517 8.608870 6.922714 4.862772 46 H 4.569123 5.243208 6.226849 4.610548 3.714438 47 H 8.303688 8.731659 10.430336 8.664102 6.875783 48 H 7.047568 7.537446 8.590385 6.974410 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645970 6.824830 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777042 4.309826 6.823127 4.539406 4.998128 22 C 6.662062 7.301170 1.373723 8.014506 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921364 7.806376 1.470258 9.272537 9.174834 25 C 4.909013 4.344963 7.247163 5.582475 5.079247 26 C 9.131672 9.162798 2.511226 10.497563 10.528370 27 C 8.125574 7.591356 2.482171 9.426571 8.962054 28 C 10.328407 10.158293 3.780536 11.686689 11.536702 29 C 9.446772 8.760187 3.762194 10.730756 10.120537 30 C 10.475692 9.983814 4.273635 11.798665 11.357603 31 C 11.821381 11.201803 5.702373 13.129899 12.565846 32 H 2.737748 3.855373 4.307987 3.968566 4.822489 33 H 4.139714 4.492842 3.626006 5.471877 5.749543 34 H 2.893114 4.123379 4.791461 4.169900 5.118118 35 H 4.555173 3.846202 4.095798 5.573923 4.995647 36 H 3.355006 3.006757 5.346974 4.136723 3.847509 37 H 4.532976 4.634491 4.297241 5.494612 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655407 1.083428 3.411669 41 H 3.843214 2.165834 8.928701 3.401393 1.084146 42 H 3.709092 4.802754 7.097806 4.399696 5.370547 43 H 7.580680 8.340837 2.220200 8.922203 9.592992 44 H 5.795695 4.895662 7.950362 6.365756 5.536676 45 H 9.252849 9.552688 2.745431 10.621690 10.892861 46 H 7.366166 6.634780 2.669534 8.621631 7.993180 47 H 11.257984 11.186922 4.656070 12.625301 12.564316 48 H 9.788214 8.844362 4.629661 11.017198 10.171123 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076297 8.854078 0.000000 24 C 7.812884 2.538933 9.809070 0.000000 25 C 2.090476 7.665117 5.632908 7.936429 0.000000 26 C 8.854113 3.027681 11.109457 1.403571 9.051346 27 C 7.977878 3.776790 9.771470 1.403093 7.746550 28 C 9.890358 4.411200 12.214857 2.425722 9.873864 29 C 9.111278 4.959018 11.006279 2.426447 8.687981 30 C 10.011922 5.219548 12.173843 2.803580 9.712871 31 C 11.236789 6.624658 13.444649 4.232337 10.787636 32 H 4.950065 4.212255 4.841750 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651820 3.870960 34 H 2.647396 4.612490 5.109530 6.054373 4.137541 35 H 6.407855 4.868180 5.731308 4.899213 6.525042 36 H 6.153345 5.780612 4.319326 6.397744 6.581118 37 H 7.009289 4.632292 5.934588 5.357822 7.592442 38 H 3.677857 5.671858 5.127316 5.626446 3.140401 39 H 4.690081 7.285656 3.373301 7.430877 4.281889 40 H 5.052409 8.513977 2.162603 9.986601 6.332228 41 H 5.781130 9.439607 2.145292 9.847988 5.544025 42 H 1.081150 6.945813 5.172682 8.202870 3.150063 43 H 7.615148 1.080629 9.825360 2.948839 8.472400 44 H 3.136140 8.483326 6.223775 8.498359 1.081456 45 H 9.005947 2.731112 11.351986 2.165336 9.430432 46 H 7.377132 4.041457 8.868296 2.147004 7.039478 47 H 10.741268 5.070965 13.204117 3.408790 10.785260 48 H 9.438660 5.900825 11.160653 3.409767 8.788981 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141689 8.077183 7.520990 8.393964 33 H 5.726896 4.968746 6.830272 6.206166 7.042068 34 H 7.077987 6.518579 8.298411 7.825345 8.634176 35 H 6.239155 4.685556 7.179511 5.872979 7.027573 36 H 7.693924 6.363917 8.753241 7.604940 8.719595 37 H 6.520978 5.546266 7.618173 6.798621 7.744329 38 H 6.947241 5.287094 7.803137 6.362818 7.553239 39 H 8.816965 7.036620 9.704629 8.113034 9.396324 40 H 11.152708 10.249101 12.390739 11.580714 12.592610 41 H 11.227075 9.504573 12.162633 10.585355 11.875646 42 H 9.175464 8.528799 10.291997 9.718038 10.544305 43 H 2.920388 4.323116 4.256625 5.323688 5.300930 44 H 9.611904 8.158325 10.322165 8.977844 10.035265 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359697 3.254423 0.000000 34 H 9.995468 2.607711 1.779207 0.000000 35 H 8.269381 3.059453 4.260699 4.746757 0.000000 36 H 9.998990 2.497797 4.715413 4.528806 1.776171 37 H 9.053552 2.474963 4.853546 4.877972 1.774253 38 H 8.720694 4.034410 2.598004 3.460426 3.488483 39 H 10.545591 4.314893 4.529923 4.582021 3.542641 40 H 13.950585 4.493967 6.149611 4.651045 6.443976 41 H 13.021044 5.801968 6.602777 6.117936 5.556882 42 H 11.815297 4.914420 3.582831 2.547754 6.843741 43 H 6.635426 5.144818 4.667963 5.394803 5.924295 44 H 11.012712 6.969254 4.765678 5.189724 7.119829 45 H 4.581346 6.841912 5.913983 7.086182 6.709228 46 H 4.597525 5.574534 4.499276 6.023880 3.819660 47 H 2.675550 8.954859 7.709755 9.131216 8.201748 48 H 2.676029 8.049926 6.707733 8.356723 6.084910 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987552 4.819919 0.000000 39 H 3.163702 4.706425 2.416180 0.000000 40 H 4.939765 6.139091 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420322 7.186804 4.508976 5.358835 4.694187 43 H 6.815407 5.592004 6.667464 8.346798 9.353481 44 H 7.264905 8.338173 3.664634 4.667076 7.150657 45 H 8.008654 6.741326 7.464018 9.318910 11.187807 46 H 5.527967 4.924962 4.392428 6.023759 9.496642 47 H 9.741289 8.536241 8.827634 10.760012 13.291283 48 H 7.847352 7.205689 6.459281 8.091252 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243172 0.000000 43 H 10.485039 7.610271 0.000000 44 H 5.812580 4.167134 9.292800 0.000000 45 H 11.663413 9.204531 2.256693 10.073613 0.000000 46 H 8.488643 7.991777 4.794801 7.426583 4.297770 47 H 13.212229 11.095316 4.704870 11.240323 2.452714 48 H 10.531472 10.134427 6.345760 8.960438 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799919172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2138 1088. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 324. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 814 237. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000593 -0.000003072 -0.000002112 2 9 0.000000384 -0.000002203 -0.000000525 3 9 -0.000000307 0.000001471 0.000000239 4 8 -0.000000267 0.000001495 0.000000626 5 7 0.000000163 -0.000000893 0.000002855 6 7 0.000000000 -0.000000294 -0.000001408 7 7 -0.000000244 0.000000365 0.000003919 8 7 -0.000000022 -0.000000856 0.000005293 9 7 -0.000000341 0.000002232 -0.000000588 10 6 -0.000000047 0.000000112 0.000000197 11 6 0.000000132 -0.000000378 -0.000001540 12 6 0.000000175 -0.000001228 0.000001363 13 6 -0.000000123 0.000000434 0.000000200 14 6 -0.000000132 0.000001060 -0.000002730 15 6 0.000000227 -0.000001031 -0.000001706 16 6 0.000000206 -0.000000688 -0.000000116 17 6 -0.000000354 0.000001987 0.000000563 18 6 0.000000302 -0.000001216 -0.000001590 19 6 0.000000054 -0.000000398 -0.000000116 20 6 -0.000000410 0.000002364 0.000000548 21 6 0.000000306 -0.000001888 0.000003953 22 6 0.000000525 -0.000002778 -0.000001972 23 6 -0.000000183 0.000001155 0.000000246 24 6 0.000000107 -0.000000506 -0.000001420 25 6 -0.000000113 0.000000255 0.000005119 26 6 0.000000344 -0.000001378 -0.000001678 27 6 -0.000000135 0.000001126 -0.000000950 28 6 0.000000172 -0.000000667 -0.000001579 29 6 -0.000000208 0.000001814 -0.000000638 30 6 -0.000000090 0.000000919 -0.000000986 31 6 -0.000000476 0.000001559 -0.000000665 32 1 0.000000286 -0.000001300 -0.000001985 33 1 0.000000199 -0.000001443 0.000001414 34 1 0.000000401 -0.000002399 0.000000991 35 1 -0.000000292 0.000002000 -0.000002396 36 1 -0.000000206 0.000001546 -0.000002727 37 1 -0.000000025 0.000000686 -0.000003982 38 1 -0.000000307 0.000001504 0.000001790 39 1 -0.000000542 0.000002908 0.000000791 40 1 0.000000245 -0.000001332 -0.000000369 41 1 -0.000000651 0.000003550 0.000000842 42 1 0.000000387 -0.000002872 0.000003639 43 1 0.000000731 -0.000003762 -0.000002160 44 1 -0.000000378 0.000001248 0.000006079 45 1 0.000000506 -0.000002634 -0.000002037 46 1 -0.000000307 0.000001782 -0.000000714 47 1 0.000000257 -0.000001393 -0.000001674 48 1 -0.000000543 0.000003038 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000028 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -1.18D-11 DEPred=-2.82D-11 R= 4.19D-01 Trust test= 4.19D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-8.40198714D-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: 0.64725 0.35275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23593 0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 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0.00000 -3.14015 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 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=-4.046096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716877 2.570081 2 9 0 -3.569144 -1.124046 1.740374 3 9 0 -7.011474 -1.113607 -1.428646 4 8 0 -0.871650 0.275437 -1.264318 5 7 0 -2.122067 2.042588 0.714925 6 7 0 1.547886 -1.021101 0.236553 7 7 0 -1.813700 2.737684 -0.402160 8 7 0 -3.474243 3.765181 0.724593 9 7 0 8.648129 0.957601 -1.666379 10 6 0 -1.559276 -0.214787 -0.140718 11 6 0 -0.888225 -1.566558 0.262683 12 6 0 -1.431729 0.804094 1.016679 13 6 0 -3.037259 -0.461101 -0.474549 14 6 0 -0.806523 -2.523763 -0.929612 15 6 0 0.476514 -1.386716 0.873052 16 6 0 -3.968857 -0.899539 0.467972 17 6 0 -3.518353 -0.256804 -1.770156 18 6 0 2.650206 -0.972065 1.061019 19 6 0 -5.304776 -1.125913 0.179653 20 6 0 -4.850677 -0.470462 -2.111016 21 6 0 -3.113227 2.666949 1.370244 22 6 0 2.403007 -1.318236 2.367225 23 6 0 -5.723122 -0.901920 -1.123827 24 6 0 3.945439 -0.566071 0.496041 25 6 0 -2.654857 3.758621 -0.352613 26 6 0 5.122848 -0.581241 1.259906 27 6 0 4.015308 -0.150124 -0.842158 28 6 0 6.332348 -0.190447 0.709803 29 6 0 5.219921 0.242401 -1.403883 30 6 0 6.388326 0.225271 -0.629187 31 6 0 7.633874 0.628833 -1.201112 32 1 0 -1.530541 -2.010855 1.029099 33 1 0 -0.372757 1.027413 1.169509 34 1 0 -1.852051 0.410579 1.942025 35 1 0 -0.151251 -2.114464 -1.699835 36 1 0 -1.797563 -2.688150 -1.360244 37 1 0 -0.407130 -3.488994 -0.607514 38 1 0 -1.065083 1.231406 -1.326227 39 1 0 -2.813440 0.072264 -2.525210 40 1 0 -5.990430 -1.464576 0.947118 41 1 0 -5.210735 -0.308479 -3.120716 42 1 0 -3.527648 2.296580 2.297589 43 1 0 3.086168 -1.357584 3.203588 44 1 0 -2.668029 4.520421 -1.120099 45 1 0 5.101846 -0.905910 2.294904 46 1 0 3.106824 -0.138620 -1.433632 47 1 0 7.236279 -0.207010 1.309237 48 1 0 5.262419 0.563515 -2.439281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081767 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334423 8.720327 3.128543 4.804538 7 N 5.937193 4.752367 6.550037 2.773704 1.351343 8 N 7.162655 4.994533 6.399298 4.786185 2.189932 9 N 9.353059 12.853053 15.797771 9.552654 11.083542 10 C 3.864945 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678126 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914321 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400787 5.655307 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965117 3.836208 6.109232 4.205343 1.342262 22 C 1.712383 6.008097 10.152978 5.143080 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637320 11.138140 5.197244 6.608149 25 C 7.079319 5.390450 6.623939 4.017910 2.090042 26 C 4.703976 8.722167 12.439996 6.560458 7.724653 27 C 4.975927 8.071053 11.084322 4.923584 6.700736 28 C 6.078850 9.998661 13.545582 7.484103 8.744347 29 C 6.293703 9.434044 12.306356 6.093259 7.850783 30 C 6.767360 10.324083 13.490233 7.287878 8.805456 31 C 8.192128 11.714629 14.750393 8.513097 10.042324 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279249 3.895067 7.443584 2.595742 2.072995 34 H 3.419294 2.311740 6.348560 3.355605 2.059644 35 H 4.382081 4.949542 6.938150 2.533827 5.195793 36 H 4.783437 3.898558 5.446901 3.106343 5.176052 37 H 3.817934 4.593897 7.066405 3.849430 5.940391 38 H 5.212329 4.606790 6.392898 0.977305 2.437526 39 H 6.470057 4.494158 4.498025 2.324151 3.854692 40 H 6.937726 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465961 6.136061 4.881242 2.131899 43 H 2.446991 6.818263 11.112133 6.188155 6.699277 44 H 8.012786 6.391739 7.120603 4.611688 3.131301 45 H 4.435236 8.691441 12.674403 7.053106 7.960834 46 H 4.906616 7.457474 10.165165 4.003544 6.059312 47 H 6.777928 10.852834 14.536726 8.520238 9.643264 48 H 7.117243 9.915335 12.429102 6.252226 8.165004 6 7 8 9 10 6 N 0.000000 7 N 5.082979 0.000000 8 N 6.954744 2.254490 0.000000 9 N 7.612480 10.687226 12.670878 0.000000 10 C 3.232172 2.974924 4.500668 10.387168 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580229 2.428534 3.609047 10.431964 1.547241 13 C 4.673630 3.425575 4.414788 11.831376 1.535104 14 C 3.026744 5.382884 7.028794 10.102136 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522933 4.316391 4.697884 12.930304 2.577881 17 C 5.502528 3.707320 4.733084 12.227380 2.548493 18 C 1.377410 5.985783 7.750069 6.865667 4.442678 19 C 6.853700 5.239609 5.250772 14.227874 3.868017 20 C 6.837828 4.736626 5.279765 13.581414 3.844575 21 C 6.050863 2.198907 1.324127 12.266720 3.605853 22 C 2.315013 6.473067 7.942383 7.775020 4.817372 23 C 7.398135 5.389908 5.500540 14.501208 4.333159 24 C 2.454108 6.699943 8.594397 5.395640 5.552544 25 C 6.391862 1.323749 1.353444 11.718753 4.127126 26 C 3.744473 7.867237 9.648208 4.833093 6.837164 27 C 2.830263 6.519997 8.595214 4.834193 5.618913 28 C 4.879040 8.727457 10.574330 3.510996 7.937362 29 C 4.215603 7.530053 9.619193 3.511841 6.911014 30 C 5.072752 8.581200 10.565697 2.592061 7.974750 31 C 6.467488 9.712993 11.701935 1.163303 9.292478 32 H 3.329332 4.967626 6.101910 10.939956 2.143632 33 H 2.959001 2.733402 4.160834 9.456400 2.160460 34 H 4.064224 3.303346 3.920077 11.116366 2.194224 35 H 2.798590 5.290656 7.175678 9.320289 2.832340 36 H 4.064584 5.509797 6.985935 11.067868 2.767950 37 H 3.259607 6.386872 7.987788 10.143526 3.502252 38 H 3.787305 1.919167 4.053385 9.723022 1.934201 39 H 5.276737 3.551238 4.963418 11.527748 2.709451 40 H 7.584707 6.076563 5.807846 15.066012 4.730802 41 H 7.580108 5.311262 5.864853 13.992360 4.714054 42 H 6.404368 3.228132 2.152663 12.874605 4.015818 43 H 3.358992 7.333576 8.684880 7.746745 5.836996 44 H 7.093864 2.103204 2.150176 11.876343 4.960919 45 H 4.108614 8.268900 9.891121 5.633876 7.126041 46 H 2.449199 5.792116 7.950348 5.653489 4.842511 47 H 5.845615 9.669655 11.438331 3.493412 8.914271 48 H 4.844465 7.677781 9.828022 3.495098 7.240488 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451842 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909166 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573360 7.050611 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172381 6.703789 8.343267 6.612474 4.731475 27 C 5.222220 5.834039 7.068984 5.375115 4.122397 28 C 7.364120 7.833529 9.448041 7.687362 5.979005 29 C 6.584771 7.100638 8.339040 6.647903 5.508027 30 C 7.546806 8.012313 9.451808 7.708002 6.309100 31 C 8.921244 9.334584 10.751229 9.014038 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940816 6.407422 5.623993 43 H 4.948574 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359821 6.873541 8.608876 6.922701 4.862770 46 H 4.569125 5.243204 6.226843 4.610556 3.714439 47 H 8.303687 8.731683 10.430342 8.664090 6.875783 48 H 7.047569 7.537449 8.590381 6.974413 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309823 6.823137 4.539404 4.998124 22 C 6.662066 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806374 1.470258 9.272540 9.174831 25 C 4.909013 4.344962 7.247168 5.582477 5.079247 26 C 9.131679 9.162799 2.511226 10.497569 10.528370 27 C 8.125574 7.591351 2.482171 9.426570 8.962048 28 C 10.328414 10.158293 3.780536 11.686694 11.536701 29 C 9.446772 8.760182 3.762194 10.730755 10.120531 30 C 10.475696 9.983812 4.273635 11.798668 11.357599 31 C 11.821384 11.201800 5.702373 13.129901 12.565842 32 H 2.737750 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169900 5.118118 35 H 4.555167 3.846196 4.095797 5.573915 4.995640 36 H 3.354999 3.006757 5.346972 4.136715 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148590 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709089 4.802750 7.097819 4.399692 5.370542 43 H 7.580684 8.340836 2.220200 8.922208 9.592992 44 H 5.795696 4.895662 7.950366 6.365758 5.536676 45 H 9.252858 9.552690 2.745430 10.621698 10.892863 46 H 7.366163 6.634771 2.669534 8.621626 7.993171 47 H 11.257993 11.186924 4.656070 12.625308 12.564316 48 H 9.788212 8.844354 4.629661 11.017195 10.171114 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076295 8.854081 0.000000 24 C 7.812900 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632909 7.936440 0.000000 26 C 8.854142 3.027681 11.109459 1.403571 9.051371 27 C 7.977884 3.776790 9.771466 1.403093 7.746550 28 C 9.890388 4.411200 12.214858 2.425722 9.873891 29 C 9.111288 4.959017 11.006275 2.426447 8.687985 30 C 10.011944 5.219547 12.173841 2.803580 9.712889 31 C 11.236813 6.624657 13.444647 4.232337 10.787655 32 H 4.950063 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651835 3.870960 34 H 2.647395 4.612496 5.109530 6.054387 4.137541 35 H 6.407854 4.868181 5.731300 4.899209 6.525042 36 H 6.153342 5.780612 4.319320 6.397740 6.581119 37 H 7.009288 4.632292 5.934586 5.357814 7.592442 38 H 3.677857 5.671852 5.127317 5.626447 3.140401 39 H 4.690077 7.285652 3.373301 7.430873 4.281887 40 H 5.052408 8.513983 2.162603 9.986604 6.332230 41 H 5.781126 9.439606 2.145292 9.847984 5.544024 42 H 1.081150 6.945820 5.172678 8.202888 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472395 44 H 3.136140 8.483322 6.223776 8.498368 1.081456 45 H 9.005983 2.731113 11.351990 2.165336 9.430463 46 H 7.377124 4.041456 8.868289 2.147004 7.039464 47 H 10.741305 5.070965 13.204120 3.408790 10.785293 48 H 9.438662 5.900824 11.160646 3.409767 8.788978 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077181 7.520990 8.393964 33 H 5.726920 4.968753 6.830296 6.206177 7.042087 34 H 7.078009 6.518586 8.298434 7.825355 8.634193 35 H 6.239146 4.685557 7.179502 5.872979 7.027568 36 H 7.693915 6.363918 8.753232 7.604940 8.719590 37 H 6.520961 5.546266 7.618156 6.798619 7.744318 38 H 6.947248 5.287090 7.803145 6.362816 7.553243 39 H 8.816963 7.036613 9.704626 8.113027 9.396319 40 H 11.152715 10.249101 12.390746 11.580714 12.592614 41 H 11.227073 9.504565 12.162630 10.585346 11.875639 42 H 9.175496 8.528807 10.292031 9.718051 10.544329 43 H 2.920389 4.323114 4.256625 5.323687 5.300928 44 H 9.611927 8.158323 10.322190 8.977847 10.035282 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359716 3.254421 0.000000 34 H 9.995485 2.607709 1.779207 0.000000 35 H 8.269375 3.059453 4.260703 4.746757 0.000000 36 H 9.998985 2.497796 4.715414 4.528804 1.776171 37 H 9.053541 2.474964 4.853548 4.877972 1.774253 38 H 8.720699 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314896 4.529922 4.582021 3.542637 40 H 13.950588 4.493969 6.149611 4.651046 6.443968 41 H 13.021037 5.801971 6.602777 6.117936 5.556875 42 H 11.815323 4.914418 3.582832 2.547754 6.843739 43 H 6.635424 5.144819 4.667960 5.394808 5.924297 44 H 11.012730 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841909 5.914011 7.086209 6.709215 46 H 4.597525 5.574536 4.499273 6.023879 3.819669 47 H 2.675549 8.954857 7.709783 9.131243 8.201737 48 H 2.676028 8.049928 6.707739 8.356728 6.084913 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706426 2.416180 0.000000 40 H 4.939755 6.139087 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420317 7.186802 4.508976 5.358830 4.694184 43 H 6.815408 5.592006 6.667456 8.346794 9.353488 44 H 7.264908 8.338174 3.664634 4.667075 7.150659 45 H 8.008641 6.741304 7.464029 9.318910 11.187816 46 H 5.527974 4.924972 4.392415 6.023748 9.496639 47 H 9.741278 8.536221 8.827646 10.760011 13.291292 48 H 7.847356 7.205691 6.459276 8.091243 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812580 4.167134 9.292793 0.000000 45 H 11.663412 9.204571 2.256695 10.073643 0.000000 46 H 8.488632 7.991772 4.794799 7.426567 4.297770 47 H 13.212227 11.095357 4.704871 11.240356 2.452714 48 H 10.531461 10.134432 6.345758 8.960432 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798024252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3540. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2267 2122. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000582 -0.000003071 -0.000002104 2 9 0.000000412 -0.000002208 -0.000000476 3 9 -0.000000227 0.000001485 0.000000273 4 8 -0.000000274 0.000001443 0.000000602 5 7 0.000000133 -0.000001005 0.000003056 6 7 0.000000157 -0.000000228 -0.000001454 7 7 -0.000000156 0.000000421 0.000003648 8 7 0.000000120 -0.000001041 0.000005300 9 7 -0.000000312 0.000002237 -0.000000607 10 6 0.000000007 0.000000077 0.000000166 11 6 0.000000072 -0.000000336 -0.000001582 12 6 0.000000195 -0.000001305 0.000001379 13 6 -0.000000049 0.000000480 0.000000186 14 6 -0.000000111 0.000001046 -0.000002740 15 6 0.000000234 -0.000001106 -0.000001610 16 6 0.000000051 -0.000000727 -0.000000077 17 6 -0.000000393 0.000001988 0.000000499 18 6 0.000000212 -0.000001212 -0.000001615 19 6 0.000000093 -0.000000387 -0.000000125 20 6 -0.000000457 0.000002347 0.000000591 21 6 0.000000125 -0.000001665 0.000003956 22 6 0.000000555 -0.000002801 -0.000001997 23 6 -0.000000220 0.000001159 0.000000211 24 6 0.000000113 -0.000000504 -0.000001401 25 6 -0.000000248 0.000000381 0.000005226 26 6 0.000000305 -0.000001382 -0.000001651 27 6 -0.000000169 0.000001102 -0.000000957 28 6 0.000000172 -0.000000663 -0.000001513 29 6 -0.000000241 0.000001793 -0.000000669 30 6 -0.000000050 0.000000944 -0.000001025 31 6 -0.000000475 0.000001562 -0.000000651 32 1 0.000000266 -0.000001290 -0.000001973 33 1 0.000000234 -0.000001428 0.000001410 34 1 0.000000396 -0.000002409 0.000000996 35 1 -0.000000291 0.000002010 -0.000002388 36 1 -0.000000214 0.000001549 -0.000002726 37 1 -0.000000028 0.000000694 -0.000003969 38 1 -0.000000322 0.000001539 0.000001826 39 1 -0.000000520 0.000002909 0.000000780 40 1 0.000000243 -0.000001327 -0.000000387 41 1 -0.000000644 0.000003553 0.000000839 42 1 0.000000435 -0.000002879 0.000003587 43 1 0.000000713 -0.000003762 -0.000002172 44 1 -0.000000355 0.000001210 0.000006076 45 1 0.000000506 -0.000002609 -0.000002046 46 1 -0.000000295 0.000001761 -0.000000706 47 1 0.000000263 -0.000001371 -0.000001658 48 1 -0.000000544 0.000003025 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001649 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 0.000000023 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= 5.18D-11 DEPred=-4.05D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-8.75215121D-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: 0.46903 0.53097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 -0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 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-0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 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 0.000009 0.000004 NO Predicted change in Energy=-2.945195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716893 2.570075 2 9 0 -3.569141 -1.124043 1.740377 3 9 0 -7.011479 -1.113599 -1.428636 4 8 0 -0.871651 0.275432 -1.264323 5 7 0 -2.122059 2.042586 0.714922 6 7 0 1.547885 -1.021103 0.236551 7 7 0 -1.813694 2.737681 -0.402166 8 7 0 -3.474230 3.765184 0.724592 9 7 0 8.648124 0.957619 -1.666370 10 6 0 -1.559276 -0.214791 -0.140722 11 6 0 -0.888226 -1.566563 0.262679 12 6 0 -1.431723 0.804091 1.016674 13 6 0 -3.037259 -0.461101 -0.474548 14 6 0 -0.806526 -2.523767 -0.929617 15 6 0 0.476513 -1.386723 0.873048 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518357 -0.256805 -1.770155 18 6 0 2.650204 -0.972071 1.061018 19 6 0 -5.304777 -1.125907 0.179659 20 6 0 -4.850682 -0.470460 -2.111011 21 6 0 -3.113215 2.666951 1.370244 22 6 0 2.403005 -1.318250 2.367222 23 6 0 -5.723126 -0.901915 -1.123820 24 6 0 3.945436 -0.566072 0.496041 25 6 0 -2.654848 3.758620 -0.352617 26 6 0 5.122843 -0.581231 1.259911 27 6 0 4.015307 -0.150131 -0.842159 28 6 0 6.332343 -0.190432 0.709809 29 6 0 5.219920 0.242399 -1.403882 30 6 0 6.388323 0.225280 -0.629183 31 6 0 7.633870 0.628846 -1.201105 32 1 0 -1.530543 -2.010859 1.029094 33 1 0 -0.372751 1.027408 1.169502 34 1 0 -1.852044 0.410578 1.942022 35 1 0 -0.151252 -2.114469 -1.699839 36 1 0 -1.797566 -2.688152 -1.360249 37 1 0 -0.407136 -3.488999 -0.607518 38 1 0 -1.065083 1.231401 -1.326232 39 1 0 -2.813445 0.072260 -2.525211 40 1 0 -5.990430 -1.464568 0.947126 41 1 0 -5.210741 -0.308477 -3.120710 42 1 0 -3.527634 2.296585 2.297590 43 1 0 3.086167 -1.357602 3.203584 44 1 0 -2.668021 4.520419 -1.120104 45 1 0 5.101840 -0.905893 2.294911 46 1 0 3.106825 -0.138635 -1.433635 47 1 0 7.236272 -0.206987 1.309246 48 1 0 5.262419 0.563508 -2.439281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437958 0.000000 3 F 8.751875 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081773 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128543 4.804531 7 N 5.937200 4.752366 6.550035 2.773703 1.351343 8 N 7.162660 4.994533 6.399300 4.786186 2.189932 9 N 9.353059 12.853046 15.797773 9.552651 11.083526 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089026 6.382713 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536401 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836209 6.109235 4.205343 1.342262 22 C 1.712383 6.008093 10.152976 5.143084 5.873800 23 C 7.497422 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637314 11.138140 5.197244 6.608139 25 C 7.079325 5.390449 6.623939 4.017910 2.090042 26 C 4.703976 8.722160 12.439995 6.560457 7.724638 27 C 4.975927 8.071050 11.084324 4.923585 6.700729 28 C 6.078851 9.998654 13.545581 7.484101 8.744330 29 C 6.293703 9.434040 12.306358 6.093259 7.850774 30 C 6.767360 10.324077 13.490234 7.287876 8.805442 31 C 8.192128 11.714622 14.750394 8.513095 10.042309 32 H 2.768075 2.334148 6.073399 3.304698 4.108408 33 H 3.279256 3.895067 7.443584 2.595742 2.072996 34 H 3.419297 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938156 2.533826 5.195792 36 H 4.783435 3.898563 5.446905 3.106340 5.176052 37 H 3.817930 4.593899 7.066407 3.849430 5.940391 38 H 5.212335 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872054 3.465963 6.136065 4.881243 2.131899 43 H 2.446991 6.818258 11.112130 6.188159 6.699279 44 H 8.012792 6.391738 7.120603 4.611688 3.131301 45 H 4.435237 8.691433 12.674401 7.053104 7.960818 46 H 4.906616 7.457473 10.165168 4.003547 6.059311 47 H 6.777928 10.852825 14.536724 8.520236 9.643245 48 H 7.117243 9.915332 12.429105 6.252226 8.164997 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687211 12.670856 0.000000 10 C 3.232170 2.974923 4.500669 10.387163 0.000000 11 C 2.496566 4.452530 5.943762 10.051601 1.562155 12 C 3.580222 2.428534 3.609047 10.431952 1.547241 13 C 4.673629 3.425574 4.414790 11.831373 1.535104 14 C 3.026747 5.382882 7.028795 10.102141 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522931 4.316390 4.697885 12.930300 2.577881 17 C 5.502529 3.707319 4.733087 12.227381 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239608 5.250774 14.227872 3.868017 20 C 6.837829 4.736625 5.279768 13.581416 3.844575 21 C 6.050855 2.198907 1.324127 12.266700 3.605853 22 C 2.315013 6.473070 7.942382 7.775021 4.817372 23 C 7.398135 5.389907 5.500543 14.501208 4.333159 24 C 2.454107 6.699936 8.594386 5.395640 5.552542 25 C 6.391857 1.323749 1.353444 11.718734 4.127126 26 C 3.744473 7.867225 9.648189 4.833093 6.837160 27 C 2.830262 6.519993 8.595206 4.834193 5.618912 28 C 4.879040 8.727443 10.574308 3.510996 7.937358 29 C 4.215602 7.530046 9.619182 3.511841 6.911012 30 C 5.072751 8.581188 10.565679 2.592061 7.974746 31 C 6.467488 9.712979 11.701915 1.163303 9.292473 32 H 3.329333 4.967626 6.101911 10.939957 2.143632 33 H 2.958992 2.733403 4.160834 9.456385 2.160460 34 H 4.064217 3.303346 3.920077 11.116352 2.194224 35 H 2.798592 5.290655 7.175679 9.320293 2.832341 36 H 4.064586 5.509795 6.985937 11.067872 2.767949 37 H 3.259611 6.386871 7.987788 10.143535 3.502252 38 H 3.787303 1.919166 4.053385 9.723016 1.934201 39 H 5.276738 3.551237 4.963421 11.527750 2.709451 40 H 7.584706 6.076562 5.807847 15.066009 4.730802 41 H 7.580110 5.311261 5.864856 13.992364 4.714054 42 H 6.404359 3.228132 2.152663 12.874583 4.015819 43 H 3.358992 7.333581 8.684881 7.746746 5.836997 44 H 7.093860 2.103204 2.150176 11.876325 4.960919 45 H 4.108615 8.268886 9.891099 5.633875 7.126037 46 H 2.449198 5.792118 7.950348 5.653489 4.842512 47 H 5.845615 9.669638 11.438305 3.493412 8.914266 48 H 4.844465 7.677776 9.828014 3.495098 7.240486 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451837 5.913231 4.280114 2.220856 19 C 4.439256 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437428 22 C 3.914456 4.586224 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573352 7.050610 5.333500 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172382 6.703776 8.343264 6.612480 4.731476 27 C 5.222220 5.834033 7.068984 5.375116 4.122397 28 C 7.364121 7.833516 9.448038 7.687368 5.979005 29 C 6.584771 7.100630 8.339039 6.647906 5.508026 30 C 7.546806 8.012302 9.451806 7.708007 6.309100 31 C 8.921244 9.334572 10.751226 9.014042 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829199 4.236720 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940819 6.407424 5.623991 43 H 4.948574 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359823 6.873528 8.608873 6.922708 4.862771 46 H 4.569124 5.243202 6.226845 4.610554 3.714438 47 H 8.303687 8.731668 10.430338 8.664097 6.875783 48 H 7.047568 7.537443 8.590382 6.974414 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777042 4.309825 6.823130 4.539406 4.998127 22 C 6.662063 7.301170 1.373723 8.014508 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806375 1.470258 9.272538 9.174833 25 C 4.909013 4.344962 7.247164 5.582476 5.079247 26 C 9.131675 9.162799 2.511226 10.497565 10.528370 27 C 8.125573 7.591353 2.482171 9.426570 8.962051 28 C 10.328409 10.158293 3.780536 11.686690 11.536702 29 C 9.446771 8.760184 3.762194 10.730755 10.120534 30 C 10.475693 9.983813 4.273635 11.798666 11.357601 31 C 11.821381 11.201801 5.702373 13.129899 12.565844 32 H 2.737748 3.855374 4.307987 3.968567 4.822491 33 H 4.139714 4.492841 3.626009 5.471877 5.749543 34 H 2.893114 4.123379 4.791464 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355004 3.006758 5.346974 4.136720 3.847508 37 H 4.532975 4.634490 4.297240 5.494610 5.578277 38 H 4.023926 2.903511 4.935343 5.079332 4.224094 39 H 3.352392 1.084110 6.618393 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709092 4.802753 7.097810 4.399695 5.370546 43 H 7.580682 8.340837 2.220200 8.922205 9.592993 44 H 5.795696 4.895662 7.950363 6.365757 5.536676 45 H 9.252852 9.552689 2.745431 10.621694 10.892862 46 H 7.366163 6.634775 2.669534 8.621628 7.993176 47 H 11.257987 11.186923 4.656070 12.625304 12.564316 48 H 9.788212 8.844358 4.629661 11.017196 10.171119 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.076297 8.854079 0.000000 24 C 7.812888 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632909 7.936431 0.000000 26 C 8.854124 3.027681 11.109458 1.403571 9.051355 27 C 7.977876 3.776790 9.771468 1.403093 7.746545 28 C 9.890368 4.411200 12.214857 2.425722 9.873873 29 C 9.111276 4.959018 11.006277 2.426447 8.687977 30 C 10.011927 5.219547 12.173842 2.803580 9.712874 31 C 11.236794 6.624657 13.444647 4.232337 10.787638 32 H 4.950065 4.212255 4.841751 5.688401 6.038218 33 H 3.199772 3.826416 6.132547 4.651824 3.870960 34 H 2.647395 4.612493 5.109530 6.054377 4.137541 35 H 6.407855 4.868180 5.731305 4.899212 6.525042 36 H 6.153344 5.780612 4.319324 6.397743 6.581118 37 H 7.009289 4.632291 5.934587 5.357820 7.592442 38 H 3.677857 5.671857 5.127316 5.626446 3.140401 39 H 4.690080 7.285655 3.373301 7.430875 4.281888 40 H 5.052410 8.513979 2.162603 9.986602 6.332230 41 H 5.781129 9.439607 2.145292 9.847987 5.544024 42 H 1.081150 6.945816 5.172682 8.202875 3.150063 43 H 7.615149 1.080629 9.825361 2.948839 8.472399 44 H 3.136140 8.483325 6.223776 8.498361 1.081456 45 H 9.005962 2.731113 11.351988 2.165336 9.430445 46 H 7.377123 4.041456 8.868292 2.147004 7.039465 47 H 10.741281 5.070965 13.204118 3.408790 10.785272 48 H 9.438654 5.900824 11.160649 3.409767 8.788972 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141690 8.077182 7.520990 8.393964 33 H 5.726905 4.968745 6.830280 6.206167 7.042073 34 H 7.077995 6.518579 8.298419 7.825346 8.634181 35 H 6.239152 4.685558 7.179507 5.872981 7.027572 36 H 7.693920 6.363919 8.753237 7.604942 8.719594 37 H 6.520971 5.546269 7.618167 6.798623 7.744326 38 H 6.947244 5.287090 7.803139 6.362814 7.553238 39 H 8.816964 7.036617 9.704628 8.113031 9.396322 40 H 11.152711 10.249101 12.390742 11.580713 12.592611 41 H 11.227075 9.504570 12.162632 10.585351 11.875643 42 H 9.175475 8.528798 10.292009 9.718038 10.544311 43 H 2.920388 4.323115 4.256625 5.323688 5.300929 44 H 9.611913 8.158319 10.322173 8.977839 10.035267 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359701 3.254422 0.000000 34 H 9.995472 2.607710 1.779207 0.000000 35 H 8.269379 3.059453 4.260700 4.746757 0.000000 36 H 9.998989 2.497797 4.715413 4.528806 1.776171 37 H 9.053550 2.474963 4.853547 4.877972 1.774253 38 H 8.720694 4.034410 2.598004 3.460426 3.488483 39 H 10.545588 4.314894 4.529923 4.582021 3.542639 40 H 13.950585 4.493968 6.149611 4.651045 6.443973 41 H 13.021040 5.801969 6.602777 6.117936 5.556880 42 H 11.815303 4.914420 3.582831 2.547754 6.843741 43 H 6.635425 5.144818 4.667962 5.394806 5.924296 44 H 11.012713 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841911 5.913995 7.086193 6.709222 46 H 4.597525 5.574535 4.499269 6.023876 3.819666 47 H 2.675549 8.954858 7.709766 9.131226 8.201744 48 H 2.676028 8.049927 6.707731 8.356721 6.084913 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939762 6.139089 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420321 7.186804 4.508976 5.358833 4.694187 43 H 6.815407 5.592004 6.667462 8.346797 9.353483 44 H 7.264906 8.338173 3.664634 4.667075 7.150658 45 H 8.008648 6.741316 7.464023 9.318911 11.187810 46 H 5.527972 4.924970 4.392419 6.023753 9.496640 47 H 9.741284 8.536233 8.827639 10.760012 13.291286 48 H 7.847356 7.205694 6.459275 8.091247 11.925077 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610274 0.000000 44 H 5.812581 4.167134 9.292798 0.000000 45 H 11.663413 9.204547 2.256694 10.073626 0.000000 46 H 8.488638 7.991769 4.794800 7.426569 4.297770 47 H 13.212228 11.095331 4.704870 11.240335 2.452714 48 H 10.531467 10.134423 6.345759 8.960427 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799689361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2153 1075. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2729 1900. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000592 -0.000003069 -0.000002083 2 9 0.000000397 -0.000002209 -0.000000487 3 9 -0.000000261 0.000001477 0.000000254 4 8 -0.000000272 0.000001452 0.000000626 5 7 0.000000085 -0.000000926 0.000002990 6 7 0.000000080 -0.000000278 -0.000001442 7 7 -0.000000134 0.000000422 0.000003749 8 7 0.000000044 -0.000001024 0.000005346 9 7 -0.000000385 0.000002207 -0.000000573 10 6 -0.000000014 0.000000105 0.000000163 11 6 0.000000107 -0.000000379 -0.000001585 12 6 0.000000200 -0.000001291 0.000001365 13 6 -0.000000078 0.000000457 0.000000201 14 6 -0.000000122 0.000001063 -0.000002742 15 6 0.000000240 -0.000001037 -0.000001663 16 6 0.000000127 -0.000000702 -0.000000111 17 6 -0.000000373 0.000001992 0.000000526 18 6 0.000000253 -0.000001219 -0.000001621 19 6 0.000000066 -0.000000396 -0.000000128 20 6 -0.000000429 0.000002356 0.000000572 21 6 0.000000182 -0.000001736 0.000003964 22 6 0.000000534 -0.000002777 -0.000001970 23 6 -0.000000209 0.000001149 0.000000236 24 6 0.000000125 -0.000000504 -0.000001388 25 6 -0.000000179 0.000000311 0.000005161 26 6 0.000000274 -0.000001387 -0.000001657 27 6 -0.000000187 0.000001095 -0.000000924 28 6 0.000000146 -0.000000699 -0.000001441 29 6 -0.000000309 0.000001802 -0.000000712 30 6 -0.000000128 0.000000910 -0.000000981 31 6 -0.000000232 0.000001645 -0.000000769 32 1 0.000000274 -0.000001301 -0.000001968 33 1 0.000000226 -0.000001433 0.000001414 34 1 0.000000394 -0.000002401 0.000000995 35 1 -0.000000297 0.000002001 -0.000002385 36 1 -0.000000207 0.000001548 -0.000002724 37 1 -0.000000026 0.000000690 -0.000003975 38 1 -0.000000318 0.000001531 0.000001802 39 1 -0.000000531 0.000002915 0.000000790 40 1 0.000000247 -0.000001333 -0.000000378 41 1 -0.000000647 0.000003553 0.000000841 42 1 0.000000422 -0.000002872 0.000003582 43 1 0.000000715 -0.000003760 -0.000002169 44 1 -0.000000363 0.000001237 0.000006070 45 1 0.000000512 -0.000002625 -0.000002061 46 1 -0.000000300 0.000001785 -0.000000711 47 1 0.000000293 -0.000001392 -0.000001664 48 1 -0.000000533 0.000003047 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -4.37D-11 DEPred=-2.95D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.88654527D-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: 0.65699 0.34301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 -0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 -0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A16 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 -0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 -0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 -0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 -0.00000 1.89081 A36 1.98160 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.223361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716876 2.570080 2 9 0 -3.569143 -1.124048 1.740373 3 9 0 -7.011474 -1.113607 -1.428647 4 8 0 -0.871650 0.275440 -1.264317 5 7 0 -2.122068 2.042587 0.714928 6 7 0 1.547887 -1.021101 0.236552 7 7 0 -1.813701 2.737686 -0.402156 8 7 0 -3.474246 3.765179 0.724597 9 7 0 8.648130 0.957596 -1.666380 10 6 0 -1.559276 -0.214787 -0.140719 11 6 0 -0.888224 -1.566558 0.262681 12 6 0 -1.431729 0.804094 1.016680 13 6 0 -3.037259 -0.461100 -0.474549 14 6 0 -0.806523 -2.523761 -0.929615 15 6 0 0.476515 -1.386716 0.873050 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518353 -0.256802 -1.770156 18 6 0 2.650206 -0.972065 1.061019 19 6 0 -5.304776 -1.125914 0.179652 20 6 0 -4.850677 -0.470460 -2.111016 21 6 0 -3.113229 2.666946 1.370247 22 6 0 2.403007 -1.318235 2.367225 23 6 0 -5.723122 -0.901919 -1.123828 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654859 3.758621 -0.352609 26 6 0 5.122846 -0.581231 1.259909 27 6 0 4.015310 -0.150135 -0.842162 28 6 0 6.332347 -0.190438 0.709805 29 6 0 5.219924 0.242389 -1.403887 30 6 0 6.388327 0.225269 -0.629188 31 6 0 7.633875 0.628829 -1.201113 32 1 0 -1.530540 -2.010856 1.029097 33 1 0 -0.372757 1.027413 1.169510 34 1 0 -1.852051 0.410577 1.942026 35 1 0 -0.151250 -2.114461 -1.699837 36 1 0 -1.797562 -2.688148 -1.360246 37 1 0 -0.407129 -3.488992 -0.607517 38 1 0 -1.065084 1.231408 -1.326225 39 1 0 -2.813441 0.072267 -2.525210 40 1 0 -5.990430 -1.464578 0.947117 41 1 0 -5.210735 -0.308475 -3.120715 42 1 0 -3.527650 2.296576 2.297591 43 1 0 3.086168 -1.357584 3.203587 44 1 0 -2.668032 4.520423 -1.120094 45 1 0 5.101843 -0.905890 2.294910 46 1 0 3.106828 -0.138638 -1.433638 47 1 0 7.236277 -0.206994 1.309242 48 1 0 5.262424 0.563495 -2.439287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615399 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334423 8.720327 3.128543 4.804539 7 N 5.937191 4.752367 6.550036 2.773704 1.351343 8 N 7.162654 4.994532 6.399296 4.786185 2.189932 9 N 9.353059 12.853054 15.797772 9.552655 11.083546 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678124 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914321 4.089023 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838519 3.024673 4.305549 16 C 5.230219 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258189 9.978303 4.400787 5.655308 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836207 6.109231 4.205343 1.342262 22 C 1.712383 6.008096 10.152978 5.143080 5.873799 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637320 11.138140 5.197244 6.608150 25 C 7.079318 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722166 12.439995 6.560457 7.724649 27 C 4.975927 8.071055 11.084323 4.923588 6.700744 28 C 6.078851 9.998660 13.545581 7.484102 8.744344 29 C 6.293703 9.434046 12.306357 6.093263 7.850792 30 C 6.767360 10.324083 13.490233 7.287879 8.805460 31 C 8.192128 11.714629 14.750394 8.513099 10.042328 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279248 3.895067 7.443584 2.595742 2.072996 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938150 2.533827 5.195793 36 H 4.783437 3.898558 5.446901 3.106343 5.176051 37 H 3.817936 4.593897 7.066405 3.849430 5.940391 38 H 5.212328 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465960 6.136059 4.881241 2.131899 43 H 2.446991 6.818262 11.112132 6.188154 6.699276 44 H 8.012784 6.391738 7.120603 4.611688 3.131301 45 H 4.435237 8.691439 12.674402 7.053103 7.960826 46 H 4.906616 7.457477 10.165167 4.003551 6.059326 47 H 6.777928 10.852832 14.536725 8.520237 9.643259 48 H 7.117244 9.915338 12.429104 6.252231 8.165017 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954745 2.254490 0.000000 9 N 7.612480 10.687231 12.670884 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431967 1.547241 13 C 4.673631 3.425575 4.414787 11.831377 1.535104 14 C 3.026743 5.382884 7.028793 10.102135 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522933 4.316391 4.697883 12.930305 2.577881 17 C 5.502528 3.707320 4.733083 12.227382 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227875 3.868017 20 C 6.837829 4.736625 5.279763 13.581416 3.844575 21 C 6.050864 2.198907 1.324127 12.266726 3.605852 22 C 2.315013 6.473066 7.942382 7.775021 4.817371 23 C 7.398136 5.389908 5.500539 14.501209 4.333159 24 C 2.454107 6.699945 8.594399 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718759 4.127126 26 C 3.744473 7.867233 9.648204 4.833093 6.837163 27 C 2.830262 6.520007 8.595224 4.834193 5.618916 28 C 4.879040 8.727455 10.574327 3.510996 7.937361 29 C 4.215602 7.530063 9.619204 3.511841 6.911017 30 C 5.072752 8.581203 10.565702 2.592061 7.974751 31 C 6.467488 9.712997 11.701941 1.163303 9.292479 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959002 2.733402 4.160835 9.456404 2.160460 34 H 4.064225 3.303346 3.920077 11.116368 2.194224 35 H 2.798590 5.290656 7.175678 9.320287 2.832340 36 H 4.064584 5.509797 6.985934 11.067866 2.767950 37 H 3.259606 6.386872 7.987787 10.143524 3.502252 38 H 3.787306 1.919167 4.053385 9.723025 1.934201 39 H 5.276737 3.551238 4.963417 11.527749 2.709451 40 H 7.584707 6.076563 5.807845 15.066012 4.730802 41 H 7.580109 5.311261 5.864851 13.992361 4.714054 42 H 6.404369 3.228132 2.152663 12.874610 4.015818 43 H 3.358992 7.333575 8.684879 7.746745 5.836995 44 H 7.093866 2.103204 2.150176 11.876350 4.960919 45 H 4.108615 8.268891 9.891111 5.633875 7.126038 46 H 2.449198 5.792133 7.950365 5.653489 4.842517 47 H 5.845615 9.669649 11.438325 3.493412 8.914270 48 H 4.844465 7.677796 9.828039 3.495098 7.240492 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633131 4.921607 18 C 3.675766 4.451843 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839290 5.828562 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632316 6.128107 5.437430 22 C 3.914456 4.586224 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573361 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703786 8.343266 6.612477 4.731475 27 C 5.222220 5.834045 7.068986 5.375111 4.122397 28 C 7.364121 7.833527 9.448040 7.687363 5.979005 29 C 6.584771 7.100644 8.339042 6.647900 5.508026 30 C 7.546806 8.012316 9.451809 7.708001 6.309100 31 C 8.921244 9.334587 10.751230 9.014036 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613990 6.467837 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940815 6.407421 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873535 8.608874 6.922705 4.862771 46 H 4.569124 5.243215 6.226848 4.610549 3.714439 47 H 8.303687 8.731679 10.430341 8.664093 6.875783 48 H 7.047568 7.537458 8.590385 6.974408 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309822 6.823138 4.539403 4.998123 22 C 6.662065 7.301169 1.373723 8.014510 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344961 7.247169 5.582476 5.079246 26 C 9.131678 9.162799 2.511226 10.497568 10.528370 27 C 8.125576 7.591353 2.482171 9.426572 8.962050 28 C 10.328413 10.158293 3.780536 11.686693 11.536701 29 C 9.446774 8.760184 3.762194 10.730757 10.120533 30 C 10.475697 9.983813 4.273635 11.798668 11.357600 31 C 11.821385 11.201801 5.702373 13.129902 12.565843 32 H 2.737749 3.855376 4.307987 3.968568 4.822493 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791471 4.169900 5.118118 35 H 4.555167 3.846196 4.095797 5.573915 4.995640 36 H 3.354999 3.006758 5.346972 4.136715 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802749 7.097819 4.399690 5.370540 43 H 7.580684 8.340836 2.220200 8.922207 9.592992 44 H 5.795696 4.895662 7.950366 6.365758 5.536675 45 H 9.252856 9.552689 2.745430 10.621697 10.892862 46 H 7.366166 6.634775 2.669534 8.621629 7.993174 47 H 11.257992 11.186923 4.656070 12.625307 12.564316 48 H 9.788215 8.844358 4.629661 11.017197 10.171117 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076293 8.854080 0.000000 24 C 7.812902 2.538933 9.809070 0.000000 25 C 2.090476 7.665114 5.632908 7.936442 0.000000 26 C 8.854138 3.027681 11.109459 1.403571 9.051366 27 C 7.977893 3.776790 9.771468 1.403093 7.746561 28 C 9.890386 4.411200 12.214858 2.425722 9.873888 29 C 9.111297 4.959018 11.006277 2.426447 8.687997 30 C 10.011948 5.219547 12.173842 2.803580 9.712894 31 C 11.236818 6.624657 13.444648 4.232337 10.787661 32 H 4.950062 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826415 6.132547 4.651836 3.870960 34 H 2.647395 4.612494 5.109530 6.054388 4.137541 35 H 6.407854 4.868182 5.731300 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632293 5.934586 5.357813 7.592442 38 H 3.677857 5.671852 5.127317 5.626448 3.140401 39 H 4.690076 7.285652 3.373301 7.430874 4.281886 40 H 5.052407 8.513982 2.162603 9.986605 6.332229 41 H 5.781125 9.439606 2.145292 9.847985 5.544023 42 H 1.081150 6.945819 5.172676 8.202890 3.150063 43 H 7.615149 1.080629 9.825362 2.948839 8.472395 44 H 3.136140 8.483321 6.223775 8.498371 1.081456 45 H 9.005974 2.731113 11.351989 2.165336 9.430453 46 H 7.377139 4.041456 8.868292 2.147004 7.039481 47 H 10.741300 5.070965 13.204120 3.408790 10.785287 48 H 9.438677 5.900824 11.160649 3.409767 8.788995 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141689 8.077182 7.520990 8.393964 33 H 5.726916 4.968761 6.830294 6.206184 7.042089 34 H 7.078006 6.518591 8.298432 7.825360 8.634195 35 H 6.239149 4.685553 7.179504 5.872975 7.027567 36 H 7.693917 6.363915 8.753233 7.604937 8.719589 37 H 6.520965 5.546260 7.618159 6.798613 7.744317 38 H 6.947246 5.287096 7.803144 6.362823 7.553245 39 H 8.816963 7.036615 9.704626 8.113030 9.396321 40 H 11.152714 10.249103 12.390745 11.580716 12.592615 41 H 11.227073 9.504567 12.162630 10.585348 11.875641 42 H 9.175492 8.528816 10.292029 9.718060 10.544333 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611923 8.158334 10.322188 8.977859 10.035287 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359718 3.254421 0.000000 34 H 9.995487 2.607709 1.779207 0.000000 35 H 8.269374 3.059453 4.260703 4.746757 0.000000 36 H 9.998984 2.497796 4.715414 4.528804 1.776171 37 H 9.053539 2.474964 4.853548 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314896 4.529922 4.582021 3.542637 40 H 13.950589 4.493968 6.149611 4.651046 6.443968 41 H 13.021038 5.801971 6.602777 6.117936 5.556876 42 H 11.815328 4.914417 3.582833 2.547754 6.843739 43 H 6.635425 5.144819 4.667959 5.394806 5.924298 44 H 11.012736 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841910 5.914003 7.086202 6.709220 46 H 4.597525 5.574535 4.499286 6.023888 3.819661 47 H 2.675549 8.954858 7.709779 9.131239 8.201740 48 H 2.676028 8.049927 6.707750 8.356736 6.084907 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939755 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420316 7.186801 4.508975 5.358829 4.694182 43 H 6.815409 5.592007 6.667456 8.346793 9.353487 44 H 7.264907 8.338174 3.664635 4.667074 7.150659 45 H 8.008646 6.741311 7.464024 9.318909 11.187814 46 H 5.527968 4.924961 4.392427 6.023752 9.496642 47 H 9.741280 8.536225 8.827643 10.760010 13.291291 48 H 7.847350 7.205683 6.459285 8.091246 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610276 0.000000 44 H 5.812579 4.167134 9.292792 0.000000 45 H 11.663411 9.204562 2.256694 10.073633 0.000000 46 H 8.488635 7.991786 4.794800 7.426585 4.297770 47 H 13.212226 11.095351 4.704870 11.240350 2.452714 48 H 10.531464 10.134445 6.345759 8.960450 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797732312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2460 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3513 810. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000593 -0.000003084 -0.000002108 2 9 0.000000409 -0.000002205 -0.000000471 3 9 -0.000000256 0.000001484 0.000000265 4 8 -0.000000281 0.000001445 0.000000613 5 7 0.000000063 -0.000000981 0.000003086 6 7 0.000000134 -0.000000236 -0.000001443 7 7 -0.000000144 0.000000403 0.000003677 8 7 0.000000090 -0.000001041 0.000005360 9 7 -0.000000417 0.000002206 -0.000000557 10 6 -0.000000011 0.000000077 0.000000192 11 6 0.000000072 -0.000000342 -0.000001591 12 6 0.000000201 -0.000001304 0.000001378 13 6 -0.000000073 0.000000459 0.000000186 14 6 -0.000000114 0.000001063 -0.000002741 15 6 0.000000217 -0.000001075 -0.000001624 16 6 0.000000088 -0.000000706 -0.000000140 17 6 -0.000000359 0.000001984 0.000000548 18 6 0.000000229 -0.000001212 -0.000001632 19 6 0.000000092 -0.000000386 -0.000000113 20 6 -0.000000441 0.000002352 0.000000573 21 6 0.000000190 -0.000001692 0.000003934 22 6 0.000000557 -0.000002793 -0.000001987 23 6 -0.000000223 0.000001152 0.000000233 24 6 0.000000129 -0.000000508 -0.000001396 25 6 -0.000000220 0.000000360 0.000005171 26 6 0.000000234 -0.000001393 -0.000001675 27 6 -0.000000197 0.000001077 -0.000000882 28 6 0.000000146 -0.000000730 -0.000001327 29 6 -0.000000419 0.000001801 -0.000000772 30 6 -0.000000211 0.000000895 -0.000000939 31 6 -0.000000036 0.000001702 -0.000000856 32 1 0.000000277 -0.000001298 -0.000001970 33 1 0.000000220 -0.000001427 0.000001411 34 1 0.000000405 -0.000002394 0.000000977 35 1 -0.000000296 0.000002001 -0.000002385 36 1 -0.000000207 0.000001549 -0.000002725 37 1 -0.000000025 0.000000687 -0.000003972 38 1 -0.000000309 0.000001543 0.000001802 39 1 -0.000000527 0.000002905 0.000000782 40 1 0.000000240 -0.000001325 -0.000000385 41 1 -0.000000647 0.000003552 0.000000831 42 1 0.000000440 -0.000002871 0.000003579 43 1 0.000000711 -0.000003766 -0.000002170 44 1 -0.000000359 0.000001230 0.000006061 45 1 0.000000523 -0.000002617 -0.000002063 46 1 -0.000000284 0.000001778 -0.000000713 47 1 0.000000312 -0.000001373 -0.000001669 48 1 -0.000000512 0.000003054 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000023 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.27D-12 DEPred=-1.22D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-7.00361118D-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= 5.38259589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 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1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.049234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716912 2.570070 2 9 0 -3.569137 -1.124034 1.740382 3 9 0 -7.011485 -1.113591 -1.428620 4 8 0 -0.871653 0.275421 -1.264332 5 7 0 -2.122048 2.042586 0.714912 6 7 0 1.547882 -1.021106 0.236551 7 7 0 -1.813687 2.737675 -0.402180 8 7 0 -3.474212 3.765189 0.724584 9 7 0 8.648117 0.957647 -1.666357 10 6 0 -1.559275 -0.214796 -0.140727 11 6 0 -0.888228 -1.566569 0.262676 12 6 0 -1.431715 0.804089 1.016666 13 6 0 -3.037260 -0.461103 -0.474548 14 6 0 -0.806530 -2.523775 -0.929618 15 6 0 0.476511 -1.386732 0.873045 16 6 0 -3.968856 -0.899532 0.467981 17 6 0 -3.518361 -0.256810 -1.770154 18 6 0 2.650202 -0.972078 1.061017 19 6 0 -5.304778 -1.125899 0.179670 20 6 0 -4.850688 -0.470462 -2.111005 21 6 0 -3.113197 2.666957 1.370237 22 6 0 2.403004 -1.318266 2.367219 23 6 0 -5.723131 -0.901910 -1.123809 24 6 0 3.945433 -0.566072 0.496044 25 6 0 -2.654836 3.758618 -0.352630 26 6 0 5.122841 -0.581239 1.259911 27 6 0 4.015302 -0.150117 -0.842152 28 6 0 6.332340 -0.190433 0.709813 29 6 0 5.219913 0.242420 -1.403873 30 6 0 6.388317 0.225294 -0.629175 31 6 0 7.633863 0.628868 -1.201094 32 1 0 -1.530546 -2.010862 1.029092 33 1 0 -0.372741 1.027403 1.169489 34 1 0 -1.852034 0.410579 1.942016 35 1 0 -0.151254 -2.114480 -1.699840 36 1 0 -1.797570 -2.688157 -1.360251 37 1 0 -0.407143 -3.489008 -0.607518 38 1 0 -1.065082 1.231390 -1.326244 39 1 0 -2.813450 0.072250 -2.525213 40 1 0 -5.990430 -1.464554 0.947140 41 1 0 -5.210750 -0.308482 -3.120703 42 1 0 -3.527613 2.296596 2.297587 43 1 0 3.086165 -1.357623 3.203580 44 1 0 -2.668010 4.520414 -1.120120 45 1 0 5.101839 -0.905913 2.294908 46 1 0 3.106819 -0.138615 -1.433628 47 1 0 7.236270 -0.206993 1.309249 48 1 0 5.262411 0.563541 -2.439268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437955 0.000000 3 F 8.751872 4.678936 0.000000 4 O 4.615411 4.273546 6.297133 0.000000 5 N 5.081781 3.629481 6.201836 2.933218 0.000000 6 N 2.562413 5.334415 8.720327 3.128543 4.804521 7 N 5.937210 4.752364 6.550033 2.773703 1.351344 8 N 7.162668 4.994533 6.399304 4.786187 2.189932 9 N 9.353059 12.853037 15.797775 9.552648 11.083501 10 C 3.864952 2.899108 5.673896 1.405569 2.478831 11 C 2.833848 3.093012 6.368669 2.392687 3.840940 12 C 3.678138 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914314 4.089030 6.382718 2.819889 5.028590 15 C 1.750356 4.145908 7.838518 3.024679 4.305547 16 C 5.230216 1.352472 3.591727 3.738193 3.482489 17 C 6.260108 3.616423 3.612843 2.746669 3.662303 18 C 2.538212 6.258179 9.978302 4.400792 5.655295 19 C 6.536398 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663335 21 C 5.965128 3.836209 6.109238 4.205344 1.342262 22 C 1.712383 6.008088 10.152974 5.143090 5.873801 23 C 7.497420 3.590629 1.340737 4.994265 5.001874 24 C 3.979492 7.637307 11.138140 5.197245 6.608126 25 C 7.079335 5.390448 6.623939 4.017910 2.090042 26 C 4.703976 8.722153 12.439994 6.560459 7.724629 27 C 4.975926 8.071041 11.084325 4.923581 6.700706 28 C 6.078851 9.998646 13.545581 7.484102 8.744316 29 C 6.293703 9.434031 12.306360 6.093254 7.850748 30 C 6.767360 10.324068 13.490235 7.287874 8.805421 31 C 8.192128 11.714613 14.750396 8.513092 10.042285 32 H 2.768074 2.334148 6.073395 3.304697 4.108409 33 H 3.279268 3.895067 7.443584 2.595742 2.072996 34 H 3.419302 2.311739 6.348560 3.355605 2.059645 35 H 4.382075 4.949549 6.938163 2.533825 5.195792 36 H 4.783431 3.898571 5.446911 3.106335 5.176052 37 H 3.817922 4.593902 7.066410 3.849428 5.940391 38 H 5.212344 4.606789 6.392897 0.977305 2.437526 39 H 6.470061 4.494158 4.498025 2.324151 3.854695 40 H 6.937718 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755504 5.457064 42 H 5.872058 3.465965 6.136071 4.881244 2.131899 43 H 2.446991 6.818252 11.112128 6.188166 6.699282 44 H 8.012803 6.391736 7.120602 4.611688 3.131302 45 H 4.435237 8.691427 12.674400 7.053109 7.960815 46 H 4.906616 7.457464 10.165170 4.003539 6.059283 47 H 6.777928 10.852818 14.536725 8.520238 9.643234 48 H 7.117243 9.915323 12.429107 6.252218 8.164965 6 7 8 9 10 6 N 0.000000 7 N 5.082967 0.000000 8 N 6.954727 2.254490 0.000000 9 N 7.612480 10.687188 12.670822 0.000000 10 C 3.232166 2.974923 4.500670 10.387156 0.000000 11 C 2.496567 4.452529 5.943762 10.051602 1.562154 12 C 3.580212 2.428534 3.609047 10.431932 1.547241 13 C 4.673628 3.425572 4.414792 11.831369 1.535104 14 C 3.026751 5.382881 7.028796 10.102150 2.553499 15 C 1.298708 4.886914 6.494039 8.872419 2.558436 16 C 5.522929 4.316388 4.697887 12.930295 2.577881 17 C 5.502529 3.707318 4.733091 12.227382 2.548493 18 C 1.377410 5.985776 7.750054 6.865667 4.442675 19 C 6.853697 5.239605 5.250776 14.227869 3.868017 20 C 6.837830 4.736623 5.279772 13.581419 3.844575 21 C 6.050844 2.198907 1.324127 12.266669 3.605855 22 C 2.315013 6.473075 7.942382 7.775021 4.817374 23 C 7.398136 5.389905 5.500546 14.501209 4.333159 24 C 2.454107 6.699926 8.594369 5.395640 5.552538 25 C 6.391849 1.323749 1.353444 11.718705 4.127126 26 C 3.744473 7.867220 9.648177 4.833093 6.837159 27 C 2.830262 6.519971 8.595179 4.834194 5.618904 28 C 4.879040 8.727433 10.574290 3.510996 7.937354 29 C 4.215602 7.530021 9.619149 3.511841 6.911004 30 C 5.072752 8.581169 10.565652 2.592061 7.974740 31 C 6.467489 9.712957 11.701884 1.163303 9.292467 32 H 3.329333 4.967626 6.101912 10.939958 2.143632 33 H 2.958979 2.733404 4.160833 9.456361 2.160460 34 H 4.064206 3.303346 3.920078 11.116331 2.194224 35 H 2.798596 5.290653 7.175680 9.320301 2.832341 36 H 4.064589 5.509792 6.985939 11.067880 2.767949 37 H 3.259619 6.386870 7.987790 10.143550 3.502252 38 H 3.787301 1.919165 4.053386 9.723006 1.934201 39 H 5.276740 3.551237 4.963425 11.527753 2.709451 40 H 7.584704 6.076559 5.807848 15.066004 4.730802 41 H 7.580112 5.311260 5.864861 13.992370 4.714054 42 H 6.404347 3.228132 2.152663 12.874550 4.015821 43 H 3.358992 7.333589 8.684882 7.746746 5.837000 44 H 7.093853 2.103204 2.150176 11.876296 4.960919 45 H 4.108615 8.268888 9.891095 5.633876 7.126037 46 H 2.449198 5.792089 7.950316 5.653489 4.842502 47 H 5.845615 9.669631 11.438290 3.493412 8.914264 48 H 4.844465 7.677743 9.827975 3.495099 7.240476 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531171 3.905580 3.072110 0.000000 15 C 1.505791 2.908892 3.875485 2.487701 0.000000 16 C 3.158696 3.104910 1.395869 3.819916 4.490293 17 C 3.572878 3.639500 1.397064 3.633133 4.921608 18 C 3.675766 4.451829 5.913230 4.280116 2.220856 19 C 4.439256 4.407497 2.451854 4.839299 5.828560 20 C 4.747304 4.805849 2.442662 4.686895 6.174395 21 C 4.909167 2.534299 3.632321 6.128111 5.437426 22 C 3.914456 4.586224 6.197325 4.756416 2.438978 23 C 5.073499 5.090021 2.798169 5.180841 6.531312 24 C 4.941633 5.573339 7.050608 5.333504 3.584554 25 C 5.644210 3.478539 4.238768 6.574010 6.146725 26 C 6.172382 6.703768 8.343263 6.612482 4.731475 27 C 5.222221 5.834013 7.068980 5.375125 4.122397 28 C 7.364121 7.833503 9.448036 7.687372 5.979005 29 C 6.584772 7.100608 8.339035 6.647915 5.508026 30 C 7.546806 8.012284 9.451802 7.708014 6.309100 31 C 8.921245 9.334553 10.751223 9.014050 7.719611 32 H 1.094241 2.816713 2.633035 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147926 2.576267 34 H 2.767349 1.089858 2.829200 4.236720 3.129720 35 H 2.166750 4.187724 3.544577 1.090940 2.746533 36 H 2.172269 4.240208 2.698346 1.092990 3.442785 37 H 2.164360 4.703020 4.012905 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784895 3.750726 39 H 3.763579 3.871652 2.130677 3.648698 4.949812 40 H 5.148919 5.092490 3.427728 5.613999 6.467834 41 H 5.631539 5.712858 3.427753 5.394954 7.032610 42 H 5.102084 2.874217 3.940823 6.407427 5.623987 43 H 4.948574 5.465056 7.199217 5.796233 3.498934 44 H 6.490848 4.461541 5.036727 7.288484 6.982485 45 H 6.359823 6.873525 8.608873 6.922707 4.862771 46 H 4.569124 5.243178 6.226840 4.610565 3.714438 47 H 8.303688 8.731658 10.430337 8.664100 6.875783 48 H 7.047569 7.537418 8.590376 6.974426 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645968 6.824830 0.000000 19 C 1.385298 2.783597 8.005132 0.000000 20 C 2.759147 1.391733 8.159454 2.425487 0.000000 21 C 3.777044 4.309829 6.823120 4.539409 4.998132 22 C 6.662060 7.301171 1.373723 8.014504 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921361 7.806377 1.470258 9.272535 9.174835 25 C 4.909013 4.344964 7.247159 5.582476 5.079249 26 C 9.131671 9.162801 2.511226 10.497562 10.528372 27 C 8.125568 7.591353 2.482171 9.426567 8.962052 28 C 10.328405 10.158294 3.780536 11.686687 11.536704 29 C 9.446765 8.760184 3.762194 10.730752 10.120536 30 C 10.475688 9.983814 4.273635 11.798662 11.357603 31 C 11.821376 11.201802 5.702373 13.129896 12.565846 32 H 2.737747 3.855371 4.307987 3.968564 4.822487 33 H 4.139714 4.492842 3.626000 5.471877 5.749543 34 H 2.893114 4.123379 4.791454 4.169900 5.118118 35 H 4.555176 3.846205 4.095799 5.573927 4.995651 36 H 3.355010 3.006757 5.346975 4.136728 3.847510 37 H 4.532978 4.634490 4.297244 5.494614 5.578278 38 H 4.023925 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618396 3.867643 2.148591 40 H 2.153045 3.866970 8.655404 1.083428 3.411669 41 H 3.843214 2.165834 8.928702 3.401393 1.084146 42 H 3.709096 4.802758 7.097798 4.399700 5.370552 43 H 7.580679 8.340839 2.220200 8.922201 9.592993 44 H 5.795695 4.895663 7.950359 6.365756 5.536676 45 H 9.252850 9.552692 2.745431 10.621691 10.892864 46 H 7.366158 6.634774 2.669534 8.621625 7.993177 47 H 11.257984 11.186925 4.656070 12.625301 12.564318 48 H 9.788206 8.844357 4.629661 11.017192 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.076301 8.854078 0.000000 24 C 7.812871 2.538933 9.809069 0.000000 25 C 2.090476 7.665120 5.632909 7.936418 0.000000 26 C 8.854110 3.027681 11.109457 1.403571 9.051348 27 C 7.977849 3.776790 9.771468 1.403093 7.746520 28 C 9.890349 4.411200 12.214857 2.425722 9.873860 29 C 9.111246 4.959017 11.006277 2.426447 8.687947 30 C 10.011900 5.219547 12.173842 2.803580 9.712851 31 C 11.236764 6.624657 13.444647 4.232337 10.787611 32 H 4.950066 4.212255 4.841748 5.688401 6.038218 33 H 3.199772 3.826419 6.132547 4.651808 3.870961 34 H 2.647396 4.612489 5.109530 6.054363 4.137541 35 H 6.407856 4.868178 5.731313 4.899216 6.525042 36 H 6.153348 5.780610 4.319330 6.397746 6.581118 37 H 7.009290 4.632289 5.934590 5.357828 7.592441 38 H 3.677858 5.671863 5.127316 5.626443 3.140401 39 H 4.690084 7.285659 3.373301 7.430878 4.281890 40 H 5.052412 8.513974 2.162603 9.986598 6.332228 41 H 5.781134 9.439609 2.145292 9.847990 5.544026 42 H 1.081150 6.945811 5.172687 8.202856 3.150063 43 H 7.615149 1.080629 9.825359 2.948839 8.472405 44 H 3.136140 8.483330 6.223775 8.498350 1.081456 45 H 9.005956 2.731113 11.351987 2.165336 9.430446 46 H 7.377092 4.041456 8.868292 2.147003 7.039435 47 H 10.741265 5.070965 13.204118 3.408790 10.785262 48 H 9.438618 5.900824 11.160650 3.409767 8.788934 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141690 8.077183 7.520991 8.393965 33 H 5.726895 4.968720 6.830266 6.206140 7.042051 34 H 7.077984 6.518559 8.298404 7.825324 8.634162 35 H 6.239153 4.685567 7.179511 5.872990 7.027579 36 H 7.693922 6.363926 8.753241 7.604950 8.719600 37 H 6.520976 5.546284 7.618175 6.798640 7.744339 38 H 6.947245 5.287079 7.803137 6.362802 7.553231 39 H 8.816968 7.036618 9.704631 8.113032 9.396324 40 H 11.152706 10.249097 12.390737 11.580709 12.592607 41 H 11.227078 9.504573 12.162636 10.585355 11.875647 42 H 9.175459 8.528771 10.291987 9.718007 10.544282 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611907 8.158295 10.322161 8.977810 10.035245 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359678 3.254424 0.000000 34 H 9.995451 2.607712 1.779207 0.000000 35 H 8.269387 3.059453 4.260696 4.746756 0.000000 36 H 9.998996 2.497797 4.715412 4.528808 1.776171 37 H 9.053564 2.474963 4.853545 4.877972 1.774253 38 H 8.720685 4.034410 2.598005 3.460426 3.488482 39 H 10.545591 4.314891 4.529923 4.582022 3.542643 40 H 13.950581 4.493966 6.149611 4.651045 6.443980 41 H 13.021046 5.801965 6.602778 6.117937 5.556886 42 H 11.815271 4.914423 3.582830 2.547754 6.843743 43 H 6.635425 5.144818 4.667967 5.394803 5.924293 44 H 11.012687 6.969254 4.765679 5.189724 7.119828 45 H 4.581346 6.841911 5.913993 7.086187 6.709220 46 H 4.597525 5.574536 4.499239 6.023853 3.819679 47 H 2.675550 8.954859 7.709754 9.131214 8.201745 48 H 2.676029 8.049928 6.707700 8.356697 6.084926 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987549 4.819918 0.000000 39 H 3.163700 4.706424 2.416180 0.000000 40 H 4.939770 6.139093 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420327 7.186806 4.508977 5.358838 4.694191 43 H 6.815406 5.592001 6.667470 8.346801 9.353478 44 H 7.264904 8.338173 3.664634 4.667077 7.150656 45 H 8.008647 6.741316 7.464028 9.318915 11.187806 46 H 5.527982 4.924989 4.392403 6.023754 9.496636 47 H 9.741287 8.536239 8.827639 10.760016 13.291282 48 H 7.847366 7.205714 6.459258 8.091248 11.925073 41 42 43 44 45 41 H 0.000000 42 H 6.243177 0.000000 43 H 10.485041 7.610269 0.000000 44 H 5.812581 4.167134 9.292805 0.000000 45 H 11.663416 9.204538 2.256694 10.073628 0.000000 46 H 8.488642 7.991739 4.794800 7.426539 4.297770 47 H 13.212232 11.095311 4.704871 11.240327 2.452714 48 H 10.531471 10.134387 6.345759 8.960389 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739704 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802333237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3488 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1640 1444. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000612 -0.000003075 -0.000002080 2 9 0.000000392 -0.000002215 -0.000000478 3 9 -0.000000301 0.000001473 0.000000234 4 8 -0.000000246 0.000001483 0.000000626 5 7 0.000000071 -0.000000854 0.000002887 6 7 -0.000000059 -0.000000327 -0.000001423 7 7 -0.000000168 0.000000410 0.000003905 8 7 -0.000000059 -0.000000932 0.000005379 9 7 -0.000000374 0.000002206 -0.000000573 10 6 -0.000000059 0.000000133 0.000000198 11 6 0.000000156 -0.000000417 -0.000001566 12 6 0.000000193 -0.000001270 0.000001356 13 6 -0.000000119 0.000000430 0.000000221 14 6 -0.000000137 0.000001076 -0.000002737 15 6 0.000000236 -0.000000975 -0.000001743 16 6 0.000000225 -0.000000663 -0.000000187 17 6 -0.000000362 0.000001990 0.000000558 18 6 0.000000337 -0.000001222 -0.000001578 19 6 0.000000005 -0.000000406 -0.000000149 20 6 -0.000000388 0.000002369 0.000000550 21 6 0.000000298 -0.000001851 0.000003939 22 6 0.000000494 -0.000002765 -0.000001941 23 6 -0.000000186 0.000001140 0.000000289 24 6 0.000000124 -0.000000501 -0.000001411 25 6 -0.000000085 0.000000223 0.000005079 26 6 0.000000331 -0.000001366 -0.000001673 27 6 -0.000000137 0.000001112 -0.000000947 28 6 0.000000157 -0.000000649 -0.000001600 29 6 -0.000000177 0.000001803 -0.000000634 30 6 -0.000000092 0.000000915 -0.000000982 31 6 -0.000000443 0.000001581 -0.000000686 32 1 0.000000287 -0.000001310 -0.000001973 33 1 0.000000207 -0.000001444 0.000001415 34 1 0.000000401 -0.000002388 0.000000983 35 1 -0.000000300 0.000001992 -0.000002387 36 1 -0.000000203 0.000001544 -0.000002725 37 1 -0.000000024 0.000000684 -0.000003985 38 1 -0.000000318 0.000001508 0.000001790 39 1 -0.000000547 0.000002916 0.000000796 40 1 0.000000257 -0.000001335 -0.000000364 41 1 -0.000000653 0.000003551 0.000000840 42 1 0.000000397 -0.000002861 0.000003608 43 1 0.000000732 -0.000003764 -0.000002164 44 1 -0.000000381 0.000001263 0.000006074 45 1 0.000000502 -0.000002622 -0.000002037 46 1 -0.000000315 0.000001774 -0.000000726 47 1 0.000000260 -0.000001387 -0.000001667 48 1 -0.000000543 0.000003024 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000029 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= -4.05D-11 DEPred=-3.05D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.28722674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 -0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10155 -0.00000 0.00000 0.00000 0.00000 2.10155 A71 2.07173 0.00000 0.00000 -0.00000 -0.00000 2.07173 A72 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A81 2.09170 0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 0.00000 0.00000 0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D5 -2.80169 -0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 -0.00000 -0.00000 -0.72242 D7 1.40045 -0.00000 0.00000 -0.00000 -0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98308 -0.00000 0.00000 -0.00001 -0.00001 -0.98309 D11 1.10346 -0.00000 0.00000 -0.00001 -0.00001 1.10345 D12 -3.12112 -0.00000 0.00000 -0.00001 -0.00001 -3.12113 D13 2.12440 -0.00000 0.00000 -0.00001 -0.00001 2.12440 D14 -2.07224 -0.00000 0.00000 -0.00001 -0.00001 -2.07225 D15 -0.01363 -0.00000 0.00000 -0.00001 -0.00001 -0.01364 D16 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D17 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11441 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 -0.00000 -0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11941 D22 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92027 -0.00000 0.00000 -0.00001 -0.00001 -0.92028 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00001 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D34 -0.82066 -0.00000 0.00000 -0.00001 -0.00001 -0.82067 D35 1.22749 -0.00000 0.00000 -0.00001 -0.00001 1.22749 D36 1.17590 -0.00000 0.00000 -0.00001 -0.00001 1.17589 D37 -2.93747 -0.00000 0.00000 -0.00001 -0.00001 -2.93748 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00001 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 -0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12736 0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97558 0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10851 0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93369 -0.00000 0.00000 -0.00002 -0.00002 1.93367 D64 -1.23941 -0.00000 0.00000 -0.00002 -0.00002 -1.23943 D65 -2.16755 -0.00000 0.00000 -0.00002 -0.00002 -2.16757 D66 0.94254 -0.00000 0.00000 -0.00002 -0.00002 0.94252 D67 -0.10429 -0.00000 0.00000 -0.00002 -0.00002 -0.10431 D68 3.00580 -0.00000 0.00000 -0.00002 -0.00002 3.00578 D69 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D82 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D89 -3.06626 0.00000 0.00000 -0.00002 -0.00002 -3.06628 D90 0.07588 -0.00000 0.00000 -0.00002 -0.00002 0.07586 D91 0.07837 -0.00000 0.00000 -0.00002 -0.00002 0.07835 D92 -3.06268 -0.00000 0.00000 -0.00002 -0.00002 -3.06270 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D102 0.00961 -0.00000 0.00000 -0.00000 -0.00000 0.00961 D103 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D104 -3.13253 0.00000 0.00000 -0.00000 -0.00000 -3.13253 D105 3.13841 0.00000 0.00000 0.00000 0.00000 3.13842 D106 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.668857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716865 2.570081 2 9 0 -3.569146 -1.124055 1.740369 3 9 0 -7.011470 -1.113610 -1.428658 4 8 0 -0.871650 0.275449 -1.264311 5 7 0 -2.122076 2.042587 0.714938 6 7 0 1.547889 -1.021098 0.236551 7 7 0 -1.813707 2.737691 -0.402142 8 7 0 -3.474261 3.765174 0.724609 9 7 0 8.648137 0.957573 -1.666390 10 6 0 -1.559277 -0.214782 -0.140715 11 6 0 -0.888222 -1.566553 0.262681 12 6 0 -1.431734 0.804094 1.016687 13 6 0 -3.037258 -0.461098 -0.474550 14 6 0 -0.806519 -2.523753 -0.929618 15 6 0 0.476516 -1.386710 0.873050 16 6 0 -3.968857 -0.899544 0.467967 17 6 0 -3.518351 -0.256796 -1.770157 18 6 0 2.650208 -0.972060 1.061018 19 6 0 -5.304775 -1.125919 0.179644 20 6 0 -4.850673 -0.470455 -2.111020 21 6 0 -3.113242 2.666940 1.370256 22 6 0 2.403007 -1.318225 2.367225 23 6 0 -5.723119 -0.901921 -1.123836 24 6 0 3.945442 -0.566071 0.496038 25 6 0 -2.654870 3.758623 -0.352594 26 6 0 5.122845 -0.581211 1.259913 27 6 0 4.015318 -0.150160 -0.842171 28 6 0 6.332347 -0.190424 0.709807 29 6 0 5.219932 0.242358 -1.403899 30 6 0 6.388332 0.225257 -0.629194 31 6 0 7.633881 0.628811 -1.201121 32 1 0 -1.530538 -2.010855 1.029095 33 1 0 -0.372764 1.027416 1.169520 34 1 0 -1.852057 0.410573 1.942031 35 1 0 -0.151248 -2.114450 -1.699839 36 1 0 -1.797559 -2.688142 -1.360249 37 1 0 -0.407124 -3.488985 -0.607523 38 1 0 -1.065085 1.231418 -1.326216 39 1 0 -2.813437 0.072278 -2.525208 40 1 0 -5.990429 -1.464589 0.947106 41 1 0 -5.210729 -0.308468 -3.120720 42 1 0 -3.527665 2.296564 2.297597 43 1 0 3.086168 -1.357573 3.203588 44 1 0 -2.668042 4.520428 -1.120075 45 1 0 5.101838 -0.905848 2.294921 46 1 0 3.106838 -0.138678 -1.433652 47 1 0 7.236274 -0.206964 1.309249 48 1 0 5.262435 0.563444 -2.439304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615394 4.273546 6.297133 0.000000 5 N 5.081759 3.629483 6.201835 2.933218 0.000000 6 N 2.562413 5.334427 8.720327 3.128544 4.804546 7 N 5.937183 4.752368 6.550037 2.773705 1.351343 8 N 7.162647 4.994530 6.399292 4.786185 2.189932 9 N 9.353059 12.853061 15.797772 9.552659 11.083567 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678118 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914325 4.089021 6.382708 2.819893 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260104 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258193 9.978304 4.400786 5.655313 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663332 21 C 5.965109 3.836206 6.109227 4.205342 1.342262 22 C 1.712383 6.008099 10.152979 5.143076 5.873797 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637325 11.138140 5.197245 6.608160 25 C 7.079310 5.390449 6.623937 4.017910 2.090041 26 C 4.703976 8.722168 12.439995 6.560453 7.724648 27 C 4.975927 8.071064 11.084324 4.923596 6.700770 28 C 6.078851 9.998664 13.545581 7.484100 8.744348 29 C 6.293704 9.434055 12.306358 6.093271 7.850820 30 C 6.767360 10.324090 13.490234 7.287882 8.805476 31 C 8.192129 11.714637 14.750394 8.513102 10.042347 32 H 2.768077 2.334148 6.073403 3.304698 4.108406 33 H 3.279239 3.895068 7.443584 2.595741 2.072995 34 H 3.419287 2.311741 6.348560 3.355605 2.059644 35 H 4.382085 4.949539 6.938146 2.533828 5.195793 36 H 4.783440 3.898553 5.446898 3.106346 5.176051 37 H 3.817941 4.593895 7.066404 3.849431 5.940391 38 H 5.212322 4.606790 6.392898 0.977305 2.437526 39 H 6.470054 4.494158 4.498025 2.324151 3.854691 40 H 6.937727 2.570573 2.609591 5.841233 5.226695 41 H 8.360619 5.195206 2.598845 4.755505 5.457061 42 H 5.872044 3.465957 6.136054 4.881240 2.131899 43 H 2.446990 6.818265 11.112134 6.188150 6.699274 44 H 8.012776 6.391738 7.120602 4.611689 3.131301 45 H 4.435237 8.691439 12.674401 7.053095 7.960813 46 H 4.906617 7.457488 10.165169 4.003566 6.059364 47 H 6.777928 10.852834 14.536724 8.520232 9.643256 48 H 7.117244 9.915349 12.429105 6.252243 8.165054 6 7 8 9 10 6 N 0.000000 7 N 5.082987 0.000000 8 N 6.954753 2.254490 0.000000 9 N 7.612480 10.687251 12.670913 0.000000 10 C 3.232175 2.974925 4.500667 10.387175 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580236 2.428534 3.609047 10.431983 1.547241 13 C 4.673632 3.425576 4.414785 11.831381 1.535104 14 C 3.026741 5.382885 7.028792 10.102128 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316392 4.697881 12.930310 2.577881 17 C 5.502528 3.707320 4.733080 12.227383 2.548493 18 C 1.377410 5.985786 7.750076 6.865667 4.442679 19 C 6.853702 5.239610 5.250768 14.227879 3.868017 20 C 6.837828 4.736626 5.279760 13.581415 3.844575 21 C 6.050871 2.198907 1.324127 12.266751 3.605851 22 C 2.315013 6.473062 7.942381 7.775021 4.817370 23 C 7.398136 5.389909 5.500535 14.501210 4.333159 24 C 2.454108 6.699953 8.594411 5.395640 5.552548 25 C 6.391870 1.323749 1.353444 11.718784 4.127126 26 C 3.744474 7.867229 9.648204 4.833093 6.837162 27 C 2.830262 6.520034 8.595256 4.834193 5.618925 28 C 4.879040 8.727456 10.574333 3.510996 7.937362 29 C 4.215602 7.530092 9.619239 3.511841 6.911026 30 C 5.072752 8.581219 10.565724 2.592061 7.974756 31 C 6.467488 9.713016 11.701967 1.163303 9.292484 32 H 3.329332 4.967626 6.101908 10.939955 2.143632 33 H 2.959011 2.733401 4.160835 9.456422 2.160460 34 H 4.064232 3.303346 3.920077 11.116384 2.194224 35 H 2.798587 5.290658 7.175677 9.320280 2.832340 36 H 4.064582 5.509800 6.985932 11.067860 2.767950 37 H 3.259601 6.386873 7.987786 10.143511 3.502252 38 H 3.787308 1.919168 4.053385 9.723034 1.934201 39 H 5.276736 3.551238 4.963414 11.527749 2.709451 40 H 7.584709 6.076564 5.807842 15.066017 4.730801 41 H 7.580107 5.311262 5.864847 13.992359 4.714054 42 H 6.404377 3.228132 2.152663 12.874636 4.015816 43 H 3.358992 7.333570 8.684877 7.746747 5.836994 44 H 7.093872 2.103204 2.150176 11.876376 4.960919 45 H 4.108616 8.268875 9.891097 5.633875 7.126034 46 H 2.449197 5.792174 7.950409 5.653489 4.842531 47 H 5.845616 9.669644 11.438323 3.493412 8.914268 48 H 4.844464 7.677836 9.828086 3.495098 7.240504 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451847 5.913233 4.280111 2.220857 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747305 4.805848 2.442662 4.686889 6.174394 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586222 6.197325 4.756420 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531314 24 C 4.941632 5.573369 7.050614 5.333493 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172383 6.703786 8.343265 6.612479 4.731476 27 C 5.222219 5.834066 7.068992 5.375100 4.122397 28 C 7.364121 7.833531 9.448040 7.687363 5.979005 29 C 6.584770 7.100665 8.339048 6.647889 5.508026 30 C 7.546805 8.012329 9.451812 7.707996 6.309100 31 C 8.921244 9.334601 10.751233 9.014030 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544568 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467839 41 H 5.631540 5.712857 3.427753 5.394950 7.032607 42 H 5.102080 2.874217 3.940811 6.407418 5.623994 43 H 4.948574 5.465051 7.199216 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359824 6.873526 8.608871 6.922713 4.862772 46 H 4.569122 5.243245 6.226856 4.610531 3.714438 47 H 8.303688 8.731678 10.430339 8.664096 6.875783 48 H 7.047567 7.537486 8.590393 6.974392 6.138388 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309819 6.823144 4.539400 4.998120 22 C 6.662067 7.301167 1.373723 8.014512 8.566754 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921371 7.806375 1.470258 9.272542 9.174831 25 C 4.909012 4.344960 7.247173 5.582475 5.079244 26 C 9.131679 9.162796 2.511226 10.497569 10.528368 27 C 8.125582 7.591356 2.482171 9.426576 8.962051 28 C 10.328415 10.158291 3.780536 11.686695 11.536699 29 C 9.446781 8.760187 3.762194 10.730762 10.120534 30 C 10.475701 9.983814 4.273635 11.798671 11.357599 31 C 11.821390 11.201802 5.702373 13.129905 12.565843 32 H 2.737751 3.855378 4.307986 3.968570 4.822495 33 H 4.139715 4.492841 3.626022 5.471877 5.749542 34 H 2.893115 4.123379 4.791477 4.169901 5.118118 35 H 4.555164 3.846193 4.095796 5.573912 4.995636 36 H 3.354995 3.006758 5.346971 4.136711 3.847505 37 H 4.532972 4.634490 4.297234 5.494606 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224093 39 H 3.352392 1.084110 6.618389 3.867643 2.148590 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709084 4.802745 7.097827 4.399686 5.370536 43 H 7.580685 8.340834 2.220200 8.922209 9.592991 44 H 5.795696 4.895661 7.950370 6.365757 5.536674 45 H 9.252855 9.552685 2.745431 10.621696 10.892859 46 H 7.366175 6.634780 2.669534 8.621635 7.993177 47 H 11.257992 11.186920 4.656070 12.625308 12.564313 48 H 9.788223 8.844363 4.629661 11.017203 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.076290 8.854081 0.000000 24 C 7.812914 2.538933 9.809070 0.000000 25 C 2.090476 7.665111 5.632907 7.936451 0.000000 26 C 8.854139 3.027681 11.109458 1.403571 9.051364 27 C 7.977922 3.776791 9.771470 1.403093 7.746591 28 C 9.890393 4.411200 12.214858 2.425722 9.873891 29 C 9.111329 4.959018 11.006279 2.426447 8.688030 30 C 10.011968 5.219548 12.173843 2.803580 9.712913 31 C 11.236841 6.624657 13.444649 4.232337 10.787684 32 H 4.950061 4.212256 4.841755 5.688400 6.038217 33 H 3.199774 3.826413 6.132547 4.651846 3.870960 34 H 2.647395 4.612495 5.109530 6.054397 4.137541 35 H 6.407853 4.868183 5.731296 4.899206 6.525043 36 H 6.153339 5.780613 4.319317 6.397737 6.581119 37 H 7.009286 4.632295 5.934584 5.357807 7.592442 38 H 3.677857 5.671847 5.127316 5.626451 3.140402 39 H 4.690074 7.285650 3.373301 7.430872 4.281885 40 H 5.052404 8.513985 2.162603 9.986607 6.332229 41 H 5.781122 9.439605 2.145292 9.847983 5.544021 42 H 1.081150 6.945820 5.172671 8.202903 3.150063 43 H 7.615149 1.080629 9.825363 2.948839 8.472391 44 H 3.136140 8.483318 6.223775 8.498380 1.081456 45 H 9.005962 2.731112 11.351988 2.165336 9.430437 46 H 7.377179 4.041457 8.868296 2.147004 7.039525 47 H 10.741300 5.070965 13.204118 3.408790 10.785283 48 H 9.438718 5.900825 11.160652 3.409767 8.789041 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141688 8.077182 7.520988 8.393963 33 H 5.726916 4.968787 6.830299 6.206210 7.042105 34 H 7.078007 6.518611 8.298437 7.825380 8.634208 35 H 6.239152 4.685542 7.179504 5.872964 7.027562 36 H 7.693920 6.363905 8.753234 7.604927 8.719584 37 H 6.520968 5.546242 7.618158 6.798595 7.744306 38 H 6.947242 5.287111 7.803142 6.362838 7.553253 39 H 8.816959 7.036617 9.704623 8.113032 9.396320 40 H 11.152716 10.249108 12.390748 11.580721 12.592618 41 H 11.227070 9.504567 12.162627 10.585347 11.875638 42 H 9.175495 8.528844 10.292037 9.718090 10.544354 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611919 8.158365 10.322190 8.977894 10.035306 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359736 3.254419 0.000000 34 H 9.995502 2.607708 1.779207 0.000000 35 H 8.269367 3.059453 4.260706 4.746758 0.000000 36 H 9.998978 2.497796 4.715415 4.528803 1.776171 37 H 9.053527 2.474964 4.853549 4.877972 1.774253 38 H 8.720711 4.034410 2.598004 3.460426 3.488484 39 H 10.545587 4.314898 4.529922 4.582021 3.542635 40 H 13.950593 4.493970 6.149612 4.651046 6.443965 41 H 13.021036 5.801974 6.602776 6.117936 5.556872 42 H 11.815352 4.914415 3.582834 2.547754 6.843737 43 H 6.635426 5.144819 4.667956 5.394807 5.924299 44 H 11.012760 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841912 5.913992 7.086195 6.709228 46 H 4.597525 5.574533 4.499323 6.023915 3.819641 47 H 2.675550 8.954858 7.709778 9.131239 8.201743 48 H 2.676028 8.049925 6.707783 8.356762 6.084890 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163709 4.706427 2.416179 0.000000 40 H 4.939750 6.139084 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420311 7.186799 4.508975 5.358826 4.694178 43 H 6.815410 5.592009 6.667451 8.346791 9.353490 44 H 7.264909 8.338174 3.664635 4.667073 7.150658 45 H 8.008653 6.741323 7.464013 9.318903 11.187815 46 H 5.527952 4.924933 4.392453 6.023757 9.496648 47 H 9.741283 8.536229 8.827637 10.760006 13.291292 48 H 7.847336 7.205657 6.459309 8.091251 11.925085 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610277 0.000000 44 H 5.812578 4.167134 9.292787 0.000000 45 H 11.663408 9.204552 2.256692 10.073615 0.000000 46 H 8.488636 7.991824 4.794802 7.426630 4.297770 47 H 13.212222 11.095353 4.704870 11.240344 2.452713 48 H 10.531464 10.134486 6.345761 8.960500 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480103 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9795475351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2314 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1075. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000529 -0.000003084 -0.000002084 2 9 0.000000416 -0.000002192 -0.000000530 3 9 -0.000000174 0.000001492 0.000000296 4 8 -0.000000293 0.000001429 0.000000598 5 7 0.000000275 -0.000001135 0.000003032 6 7 0.000000325 -0.000000191 -0.000001395 7 7 -0.000000178 0.000000489 0.000003475 8 7 0.000000271 -0.000001043 0.000005164 9 7 -0.000000289 0.000002261 -0.000000617 10 6 0.000000108 0.000000074 0.000000107 11 6 0.000000057 -0.000000320 -0.000001592 12 6 0.000000194 -0.000001315 0.000001371 13 6 0.000000034 0.000000510 0.000000211 14 6 -0.000000100 0.000001033 -0.000002738 15 6 0.000000266 -0.000001139 -0.000001569 16 6 -0.000000051 -0.000000806 0.000000156 17 6 -0.000000489 0.000001999 0.000000340 18 6 0.000000116 -0.000001196 -0.000001705 19 6 0.000000116 -0.000000369 -0.000000142 20 6 -0.000000512 0.000002324 0.000000632 21 6 -0.000000068 -0.000001476 0.000004004 22 6 0.000000634 -0.000002792 -0.000002085 23 6 -0.000000225 0.000001184 0.000000115 24 6 0.000000109 -0.000000515 -0.000001374 25 6 -0.000000348 0.000000359 0.000005398 26 6 0.000000205 -0.000001406 -0.000001695 27 6 -0.000000191 0.000001081 -0.000000860 28 6 0.000000169 -0.000000724 -0.000001373 29 6 -0.000000374 0.000001808 -0.000000739 30 6 -0.000000076 0.000000946 -0.000001028 31 6 -0.000000374 0.000001583 -0.000000689 32 1 0.000000230 -0.000001290 -0.000001955 33 1 0.000000257 -0.000001416 0.000001407 34 1 0.000000363 -0.000002447 0.000001046 35 1 -0.000000285 0.000002024 -0.000002389 36 1 -0.000000236 0.000001552 -0.000002732 37 1 -0.000000031 0.000000701 -0.000003958 38 1 -0.000000321 0.000001561 0.000001847 39 1 -0.000000491 0.000002905 0.000000780 40 1 0.000000239 -0.000001322 -0.000000389 41 1 -0.000000621 0.000003549 0.000000863 42 1 0.000000427 -0.000002927 0.000003645 43 1 0.000000693 -0.000003763 -0.000002167 44 1 -0.000000336 0.000001164 0.000006091 45 1 0.000000527 -0.000002628 -0.000002073 46 1 -0.000000269 0.000001793 -0.000000697 47 1 0.000000296 -0.000001387 -0.000001670 48 1 -0.000000527 0.000003064 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 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 0.000000253 RMS 0.000000052 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= 6.28D-11 DEPred=-6.67D-12 R=-9.41D+00 Trust test=-9.41D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.87149565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18532 0.81468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91978 0.00000 -0.00000 0.00000 -0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 -0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.190581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716873 2.570081 2 9 0 -3.569144 -1.124047 1.740374 3 9 0 -7.011473 -1.113608 -1.428648 4 8 0 -0.871650 0.275439 -1.264316 5 7 0 -2.122069 2.042588 0.714927 6 7 0 1.547887 -1.021100 0.236553 7 7 0 -1.813702 2.737686 -0.402157 8 7 0 -3.474248 3.765179 0.724595 9 7 0 8.648131 0.957595 -1.666381 10 6 0 -1.559276 -0.214786 -0.140718 11 6 0 -0.888224 -1.566557 0.262683 12 6 0 -1.431730 0.804094 1.016680 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806522 -2.523761 -0.929613 15 6 0 0.476515 -1.386715 0.873052 16 6 0 -3.968857 -0.899540 0.467971 17 6 0 -3.518353 -0.256803 -1.770157 18 6 0 2.650207 -0.972064 1.061019 19 6 0 -5.304776 -1.125914 0.179652 20 6 0 -4.850676 -0.470461 -2.111017 21 6 0 -3.113231 2.666947 1.370245 22 6 0 2.403007 -1.318233 2.367226 23 6 0 -5.723122 -0.901920 -1.123829 24 6 0 3.945439 -0.566071 0.496040 25 6 0 -2.654860 3.758621 -0.352611 26 6 0 5.122848 -0.581239 1.259906 27 6 0 4.015309 -0.150128 -0.842160 28 6 0 6.332349 -0.190446 0.709802 29 6 0 5.219922 0.242396 -1.403885 30 6 0 6.388327 0.225269 -0.629188 31 6 0 7.633875 0.628828 -1.201114 32 1 0 -1.530540 -2.010855 1.029099 33 1 0 -0.372758 1.027414 1.169511 34 1 0 -1.852053 0.410578 1.942026 35 1 0 -0.151250 -2.114461 -1.699835 36 1 0 -1.797562 -2.688149 -1.360244 37 1 0 -0.407129 -3.488992 -0.607514 38 1 0 -1.065084 1.231408 -1.326225 39 1 0 -2.813440 0.072266 -2.525210 40 1 0 -5.990430 -1.464579 0.947116 41 1 0 -5.210734 -0.308477 -3.120716 42 1 0 -3.527652 2.296577 2.297589 43 1 0 3.086168 -1.357580 3.203588 44 1 0 -2.668032 4.520422 -1.120096 45 1 0 5.101846 -0.905904 2.294906 46 1 0 3.106825 -0.138626 -1.433634 47 1 0 7.236280 -0.207008 1.309237 48 1 0 5.262421 0.563507 -2.439283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615398 4.273546 6.297133 0.000000 5 N 5.081766 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334424 8.720327 3.128543 4.804540 7 N 5.937191 4.752367 6.550037 2.773704 1.351343 8 N 7.162654 4.994532 6.399296 4.786185 2.189932 9 N 9.353059 12.853054 15.797772 9.552655 11.083548 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678124 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089023 6.382710 2.819892 5.028590 15 C 1.750357 4.145913 7.838519 3.024673 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258190 9.978303 4.400787 5.655309 19 C 6.536404 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836207 6.109231 4.205343 1.342262 22 C 1.712383 6.008098 10.152978 5.143079 5.873799 23 C 7.497424 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637321 11.138140 5.197244 6.608152 25 C 7.079317 5.390449 6.623938 4.017910 2.090042 26 C 4.703976 8.722168 12.439996 6.560458 7.724654 27 C 4.975927 8.071055 11.084322 4.923585 6.700741 28 C 6.078850 9.998662 13.545582 7.484103 8.744349 29 C 6.293703 9.434046 12.306356 6.093261 7.850789 30 C 6.767360 10.324084 13.490233 7.287879 8.805461 31 C 8.192128 11.714630 14.750393 8.513098 10.042329 32 H 2.768076 2.334148 6.073401 3.304698 4.108407 33 H 3.279247 3.895067 7.443584 2.595742 2.072996 34 H 3.419292 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949541 6.938149 2.533827 5.195793 36 H 4.783438 3.898557 5.446901 3.106344 5.176051 37 H 3.817936 4.593896 7.066405 3.849430 5.940391 38 H 5.212327 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937726 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872050 3.465960 6.136059 4.881241 2.131899 43 H 2.446991 6.818263 11.112133 6.188154 6.699276 44 H 8.012784 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691442 12.674403 7.053105 7.960834 46 H 4.906616 7.457476 10.165165 4.003547 6.059318 47 H 6.777927 10.852835 14.536726 8.520238 9.643265 48 H 7.117243 9.915337 12.429102 6.252228 8.165011 6 7 8 9 10 6 N 0.000000 7 N 5.082981 0.000000 8 N 6.954746 2.254490 0.000000 9 N 7.612480 10.687231 12.670886 0.000000 10 C 3.232172 2.974924 4.500668 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051601 1.562155 12 C 3.580230 2.428534 3.609047 10.431968 1.547241 13 C 4.673630 3.425575 4.414787 11.831377 1.535104 14 C 3.026743 5.382884 7.028793 10.102135 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697883 12.930305 2.577881 17 C 5.502528 3.707320 4.733083 12.227381 2.548493 18 C 1.377410 5.985784 7.750071 6.865667 4.442678 19 C 6.853700 5.239609 5.250771 14.227875 3.868017 20 C 6.837828 4.736626 5.279763 13.581415 3.844575 21 C 6.050865 2.198907 1.324127 12.266727 3.605852 22 C 2.315013 6.473066 7.942383 7.775020 4.817371 23 C 7.398135 5.389908 5.500539 14.501209 4.333159 24 C 2.454107 6.699946 8.594401 5.395640 5.552545 25 C 6.391864 1.323749 1.353444 11.718760 4.127126 26 C 3.744473 7.867238 9.648210 4.833093 6.837165 27 C 2.830262 6.520003 8.595220 4.834193 5.618915 28 C 4.879040 8.727459 10.574333 3.510996 7.937363 29 C 4.215603 7.530060 9.619201 3.511841 6.911016 30 C 5.072752 8.581204 10.565703 2.592061 7.974751 31 C 6.467488 9.712998 11.701942 1.163303 9.292479 32 H 3.329332 4.967626 6.101909 10.939956 2.143632 33 H 2.959003 2.733402 4.160835 9.456405 2.160460 34 H 4.064226 3.303346 3.920077 11.116370 2.194224 35 H 2.798590 5.290656 7.175678 9.320287 2.832340 36 H 4.064584 5.509798 6.985934 11.067866 2.767950 37 H 3.259605 6.386872 7.987787 10.143523 3.502252 38 H 3.787305 1.919167 4.053385 9.723025 1.934201 39 H 5.276737 3.551238 4.963417 11.527749 2.709451 40 H 7.584708 6.076563 5.807844 15.066013 4.730802 41 H 7.580108 5.311262 5.864851 13.992360 4.714054 42 H 6.404370 3.228132 2.152663 12.874612 4.015818 43 H 3.358992 7.333575 8.684879 7.746745 5.836995 44 H 7.093866 2.103204 2.150176 11.876351 4.960919 45 H 4.108614 8.268899 9.891121 5.633876 7.126041 46 H 2.449199 5.792124 7.950356 5.653489 4.842514 47 H 5.845615 9.669656 11.438333 3.493412 8.914272 48 H 4.844465 7.677789 9.828032 3.495098 7.240490 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819908 4.490296 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451844 5.913232 4.280112 2.220856 19 C 4.439255 4.407497 2.451854 4.839290 5.828563 20 C 4.747305 4.805848 2.442662 4.686890 6.174395 21 C 4.909165 2.534299 3.632315 6.128107 5.437430 22 C 3.914456 4.586224 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573362 7.050612 5.333496 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172381 6.703790 8.343267 6.612474 4.731475 27 C 5.222220 5.834043 7.068985 5.375113 4.122397 28 C 7.364120 7.833531 9.448041 7.687361 5.979005 29 C 6.584771 7.100642 8.339041 6.647902 5.508027 30 C 7.546806 8.012317 9.451809 7.708001 6.309100 31 C 8.921244 9.334588 10.751230 9.014036 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147929 2.576271 34 H 2.767350 1.089858 2.829199 4.236719 3.129728 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871651 2.130677 3.648699 4.949809 40 H 5.148918 5.092491 3.427728 5.613989 6.467838 41 H 5.631540 5.712857 3.427753 5.394951 7.032608 42 H 5.102081 2.874217 3.940814 6.407421 5.623993 43 H 4.948574 5.465053 7.199216 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359822 6.873541 8.608876 6.922701 4.862770 46 H 4.569124 5.243209 6.226845 4.610553 3.714439 47 H 8.303687 8.731684 10.430342 8.664090 6.875782 48 H 7.047569 7.537455 8.590383 6.974411 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309821 6.823139 4.539403 4.998123 22 C 6.662066 7.301169 1.373723 8.014511 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921368 7.806375 1.470258 9.272540 9.174832 25 C 4.909013 4.344961 7.247169 5.582476 5.079246 26 C 9.131680 9.162799 2.511226 10.497569 10.528370 27 C 8.125575 7.591351 2.482171 9.426571 8.962048 28 C 10.328414 10.158293 3.780536 11.686694 11.536701 29 C 9.446774 8.760183 3.762194 10.730756 10.120531 30 C 10.475697 9.983812 4.273635 11.798669 11.357599 31 C 11.821386 11.201801 5.702373 13.129902 12.565842 32 H 2.737750 3.855376 4.307987 3.968569 4.822493 33 H 4.139715 4.492841 3.626017 5.471877 5.749543 34 H 2.893114 4.123379 4.791473 4.169900 5.118118 35 H 4.555167 3.846195 4.095797 5.573914 4.995639 36 H 3.354998 3.006757 5.346972 4.136714 3.847506 37 H 4.532973 4.634490 4.297236 5.494608 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709087 4.802748 7.097821 4.399690 5.370540 43 H 7.580685 8.340836 2.220199 8.922208 9.592992 44 H 5.795696 4.895662 7.950367 6.365758 5.536675 45 H 9.252858 9.552690 2.745430 10.621698 10.892863 46 H 7.366164 6.634772 2.669534 8.621628 7.993172 47 H 11.257994 11.186924 4.656070 12.625309 12.564316 48 H 9.788214 8.844356 4.629661 11.017196 10.171115 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 5.076293 8.854081 0.000000 24 C 7.812903 2.538933 9.809069 0.000000 25 C 2.090476 7.665114 5.632908 7.936443 0.000000 26 C 8.854144 3.027681 11.109459 1.403571 9.051372 27 C 7.977890 3.776790 9.771467 1.403093 7.746556 28 C 9.890392 4.411200 12.214859 2.425722 9.873894 29 C 9.111295 4.959017 11.006276 2.426447 8.687993 30 C 10.011950 5.219547 12.173842 2.803580 9.712894 31 C 11.236819 6.624657 13.444647 4.232337 10.787662 32 H 4.950062 4.212256 4.841753 5.688400 6.038217 33 H 3.199773 3.826415 6.132547 4.651837 3.870960 34 H 2.647395 4.612496 5.109530 6.054389 4.137541 35 H 6.407854 4.868182 5.731299 4.899209 6.525042 36 H 6.153341 5.780612 4.319320 6.397740 6.581119 37 H 7.009287 4.632293 5.934585 5.357812 7.592442 38 H 3.677857 5.671851 5.127317 5.626448 3.140401 39 H 4.690076 7.285652 3.373301 7.430873 4.281886 40 H 5.052407 8.513983 2.162603 9.986605 6.332229 41 H 5.781125 9.439606 2.145292 9.847984 5.544023 42 H 1.081150 6.945820 5.172676 8.202892 3.150063 43 H 7.615150 1.080629 9.825363 2.948839 8.472394 44 H 3.136140 8.483321 6.223775 8.498371 1.081456 45 H 9.005984 2.731113 11.351990 2.165336 9.430463 46 H 7.377132 4.041456 8.868290 2.147004 7.039472 47 H 10.741308 5.070965 13.204121 3.408789 10.785295 48 H 9.438671 5.900824 11.160647 3.409767 8.788987 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809159 6.141690 8.077181 7.520990 8.393964 33 H 5.726921 4.968759 6.830298 6.206183 7.042091 34 H 7.078010 6.518590 8.298435 7.825359 8.634196 35 H 6.239147 4.685555 7.179502 5.872977 7.027567 36 H 7.693915 6.363917 8.753232 7.604938 8.719589 37 H 6.520961 5.546263 7.618155 6.798615 7.744316 38 H 6.947248 5.287093 7.803146 6.362820 7.553245 39 H 8.816963 7.036613 9.704626 8.113028 9.396320 40 H 11.152716 10.249102 12.390747 11.580715 12.592615 41 H 11.227073 9.504565 12.162629 10.585346 11.875639 42 H 9.175498 8.528813 10.292034 9.718057 10.544335 43 H 2.920388 4.323114 4.256625 5.323687 5.300928 44 H 9.611929 8.158330 10.322193 8.977855 10.035287 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359720 3.254420 0.000000 34 H 9.995489 2.607709 1.779207 0.000000 35 H 8.269374 3.059453 4.260704 4.746758 0.000000 36 H 9.998984 2.497796 4.715415 4.528804 1.776171 37 H 9.053538 2.474964 4.853548 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488484 39 H 10.545586 4.314896 4.529922 4.582021 3.542636 40 H 13.950589 4.493969 6.149611 4.651046 6.443968 41 H 13.021037 5.801972 6.602777 6.117936 5.556875 42 H 11.815330 4.914417 3.582833 2.547754 6.843738 43 H 6.635424 5.144819 4.667959 5.394807 5.924298 44 H 11.012737 6.969254 4.765678 5.189723 7.119829 45 H 4.581345 6.841909 5.914011 7.086209 6.709216 46 H 4.597525 5.574536 4.499280 6.023884 3.819666 47 H 2.675550 8.954857 7.709785 9.131244 8.201737 48 H 2.676028 8.049927 6.707746 8.356733 6.084910 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987557 4.819920 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939754 6.139086 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420315 7.186801 4.508975 5.358829 4.694182 43 H 6.815409 5.592007 6.667455 8.346793 9.353488 44 H 7.264908 8.338174 3.664635 4.667074 7.150659 45 H 8.008642 6.741305 7.464028 9.318909 11.187816 46 H 5.527972 4.924967 4.392420 6.023749 9.496640 47 H 9.741278 8.536220 8.827646 10.760011 13.291293 48 H 7.847353 7.205687 6.459280 8.091244 11.925078 41 42 43 44 45 41 H 0.000000 42 H 6.243165 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812579 4.167134 9.292791 0.000000 45 H 11.663412 9.204571 2.256695 10.073642 0.000000 46 H 8.488633 7.991779 4.794799 7.426575 4.297770 47 H 13.212226 11.095360 4.704871 11.240358 2.452714 48 H 10.531461 10.134440 6.345758 8.960442 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797588015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3403 3222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3540 231. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000594 -0.000003053 -0.000002120 2 9 0.000000413 -0.000002211 -0.000000454 3 9 -0.000000253 0.000001477 0.000000264 4 8 -0.000000286 0.000001447 0.000000629 5 7 0.000000053 -0.000000958 0.000003121 6 7 0.000000144 -0.000000223 -0.000001482 7 7 -0.000000135 0.000000377 0.000003680 8 7 0.000000069 -0.000001073 0.000005370 9 7 -0.000000366 0.000002218 -0.000000583 10 6 -0.000000036 0.000000069 0.000000160 11 6 0.000000051 -0.000000331 -0.000001592 12 6 0.000000199 -0.000001287 0.000001377 13 6 -0.000000087 0.000000466 0.000000166 14 6 -0.000000112 0.000001051 -0.000002737 15 6 0.000000230 -0.000001124 -0.000001586 16 6 0.000000069 -0.000000700 -0.000000190 17 6 -0.000000328 0.000001983 0.000000593 18 6 0.000000186 -0.000001223 -0.000001628 19 6 0.000000132 -0.000000392 -0.000000079 20 6 -0.000000446 0.000002354 0.000000574 21 6 0.000000197 -0.000001734 0.000003941 22 6 0.000000545 -0.000002810 -0.000001955 23 6 -0.000000230 0.000001154 0.000000216 24 6 0.000000132 -0.000000497 -0.000001400 25 6 -0.000000212 0.000000422 0.000005149 26 6 0.000000312 -0.000001384 -0.000001640 27 6 -0.000000182 0.000001102 -0.000000961 28 6 0.000000173 -0.000000682 -0.000001458 29 6 -0.000000282 0.000001795 -0.000000708 30 6 -0.000000120 0.000000917 -0.000000992 31 6 -0.000000307 0.000001616 -0.000000726 32 1 0.000000279 -0.000001286 -0.000001978 33 1 0.000000225 -0.000001426 0.000001413 34 1 0.000000407 -0.000002401 0.000000988 35 1 -0.000000293 0.000002005 -0.000002389 36 1 -0.000000200 0.000001551 -0.000002721 37 1 -0.000000027 0.000000694 -0.000003971 38 1 -0.000000310 0.000001535 0.000001805 39 1 -0.000000536 0.000002908 0.000000784 40 1 0.000000234 -0.000001330 -0.000000391 41 1 -0.000000650 0.000003555 0.000000829 42 1 0.000000446 -0.000002866 0.000003549 43 1 0.000000710 -0.000003758 -0.000002168 44 1 -0.000000355 0.000001232 0.000006059 45 1 0.000000512 -0.000002612 -0.000002052 46 1 -0.000000297 0.000001770 -0.000000706 47 1 0.000000277 -0.000001375 -0.000001665 48 1 -0.000000534 0.000003034 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000016 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= -3.32D-11 DEPred=-1.19D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.25618194D-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: 0.68910 0.31090 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 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 -0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.307590D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750071 -1.716891 2.570075 2 9 0 -3.569140 -1.124043 1.740377 3 9 0 -7.011479 -1.113600 -1.428635 4 8 0 -0.871652 0.275433 -1.264323 5 7 0 -2.122060 2.042586 0.714922 6 7 0 1.547885 -1.021103 0.236551 7 7 0 -1.813696 2.737681 -0.402165 8 7 0 -3.474233 3.765183 0.724593 9 7 0 8.648126 0.957615 -1.666370 10 6 0 -1.559276 -0.214790 -0.140722 11 6 0 -0.888226 -1.566562 0.262678 12 6 0 -1.431723 0.804091 1.016674 13 6 0 -3.037259 -0.461101 -0.474549 14 6 0 -0.806526 -2.523766 -0.929618 15 6 0 0.476513 -1.386723 0.873047 16 6 0 -3.968857 -0.899537 0.467975 17 6 0 -3.518357 -0.256805 -1.770155 18 6 0 2.650205 -0.972070 1.061018 19 6 0 -5.304777 -1.125907 0.179659 20 6 0 -4.850682 -0.470460 -2.111011 21 6 0 -3.113216 2.666950 1.370244 22 6 0 2.403005 -1.318248 2.367222 23 6 0 -5.723126 -0.901915 -1.123820 24 6 0 3.945437 -0.566072 0.496041 25 6 0 -2.654851 3.758620 -0.352616 26 6 0 5.122843 -0.581230 1.259911 27 6 0 4.015308 -0.150132 -0.842159 28 6 0 6.332343 -0.190432 0.709810 29 6 0 5.219921 0.242397 -1.403883 30 6 0 6.388324 0.225278 -0.629182 31 6 0 7.633871 0.628844 -1.201105 32 1 0 -1.530543 -2.010858 1.029094 33 1 0 -0.372751 1.027409 1.169502 34 1 0 -1.852044 0.410577 1.942022 35 1 0 -0.151251 -2.114468 -1.699839 36 1 0 -1.797565 -2.688151 -1.360250 37 1 0 -0.407135 -3.488998 -0.607519 38 1 0 -1.065083 1.231402 -1.326232 39 1 0 -2.813445 0.072261 -2.525211 40 1 0 -5.990429 -1.464569 0.947126 41 1 0 -5.210742 -0.308477 -3.120710 42 1 0 -3.527635 2.296583 2.297591 43 1 0 3.086166 -1.357600 3.203584 44 1 0 -2.668024 4.520419 -1.120102 45 1 0 5.101840 -0.905891 2.294912 46 1 0 3.106826 -0.138636 -1.433636 47 1 0 7.236273 -0.206986 1.309247 48 1 0 5.262420 0.563506 -2.439282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437956 0.000000 3 F 8.751874 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081771 3.629482 6.201836 2.933218 0.000000 6 N 2.562413 5.334420 8.720327 3.128544 4.804532 7 N 5.937199 4.752366 6.550035 2.773704 1.351344 8 N 7.162659 4.994532 6.399299 4.786186 2.189932 9 N 9.353059 12.853046 15.797774 9.552653 11.083529 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089026 6.382713 2.819891 5.028590 15 C 1.750356 4.145910 7.838518 3.024676 4.305548 16 C 5.230217 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662302 18 C 2.538212 6.258185 9.978303 4.400789 5.655302 19 C 6.536400 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663334 21 C 5.965119 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008092 10.152976 5.143084 5.873799 23 C 7.497421 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637314 11.138140 5.197245 6.608140 25 C 7.079324 5.390448 6.623938 4.017910 2.090042 26 C 4.703976 8.722159 12.439995 6.560457 7.724639 27 C 4.975927 8.071050 11.084325 4.923586 6.700731 28 C 6.078851 9.998654 13.545581 7.484102 8.744331 29 C 6.293703 9.434040 12.306359 6.093260 7.850777 30 C 6.767360 10.324077 13.490234 7.287878 8.805445 31 C 8.192128 11.714623 14.750395 8.513096 10.042311 32 H 2.768075 2.334148 6.073398 3.304698 4.108407 33 H 3.279255 3.895067 7.443584 2.595742 2.072996 34 H 3.419295 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949544 6.938156 2.533826 5.195792 36 H 4.783435 3.898563 5.446905 3.106340 5.176052 37 H 3.817931 4.593899 7.066407 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937722 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457062 42 H 5.872052 3.465962 6.136063 4.881242 2.131899 43 H 2.446991 6.818257 11.112130 6.188159 6.699278 44 H 8.012791 6.391737 7.120601 4.611688 3.131301 45 H 4.435237 8.691432 12.674401 7.053104 7.960817 46 H 4.906616 7.457473 10.165169 4.003549 6.059314 47 H 6.777928 10.852825 14.536725 8.520236 9.643246 48 H 7.117244 9.915333 12.429107 6.252228 8.165000 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687215 12.670861 0.000000 10 C 3.232170 2.974923 4.500668 10.387164 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580222 2.428534 3.609047 10.431953 1.547241 13 C 4.673630 3.425573 4.414789 11.831374 1.535104 14 C 3.026746 5.382883 7.028794 10.102141 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522931 4.316389 4.697884 12.930301 2.577881 17 C 5.502529 3.707319 4.733086 12.227382 2.548493 18 C 1.377410 5.985780 7.750063 6.865667 4.442677 19 C 6.853699 5.239607 5.250772 14.227873 3.868017 20 C 6.837830 4.736624 5.279766 13.581418 3.844575 21 C 6.050856 2.198907 1.324127 12.266704 3.605853 22 C 2.315013 6.473070 7.942381 7.775021 4.817372 23 C 7.398136 5.389906 5.500541 14.501210 4.333159 24 C 2.454107 6.699938 8.594387 5.395640 5.552542 25 C 6.391858 1.323749 1.353444 11.718739 4.127126 26 C 3.744473 7.867226 9.648191 4.833093 6.837161 27 C 2.830262 6.519996 8.595209 4.834193 5.618913 28 C 4.879040 8.727445 10.574311 3.510996 7.937358 29 C 4.215602 7.530050 9.619186 3.511841 6.911013 30 C 5.072751 8.581190 10.565683 2.592061 7.974747 31 C 6.467488 9.712982 11.701919 1.163303 9.292474 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958993 2.733403 4.160834 9.456387 2.160460 34 H 4.064217 3.303346 3.920077 11.116353 2.194224 35 H 2.798592 5.290655 7.175679 9.320292 2.832341 36 H 4.064586 5.509795 6.985936 11.067872 2.767949 37 H 3.259611 6.386871 7.987788 10.143534 3.502252 38 H 3.787304 1.919166 4.053385 9.723018 1.934201 39 H 5.276739 3.551238 4.963420 11.527752 2.709451 40 H 7.584706 6.076561 5.807845 15.066009 4.730802 41 H 7.580110 5.311260 5.864855 13.992366 4.714054 42 H 6.404360 3.228132 2.152663 12.874586 4.015819 43 H 3.358992 7.333581 8.684880 7.746746 5.836997 44 H 7.093861 2.103204 2.150176 11.876330 4.960919 45 H 4.108615 8.268886 9.891100 5.633875 7.126037 46 H 2.449197 5.792121 7.950352 5.653489 4.842513 47 H 5.845615 9.669639 11.438307 3.493412 8.914266 48 H 4.844465 7.677780 9.828019 3.495098 7.240488 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905580 3.072108 0.000000 15 C 1.505791 2.908893 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633132 4.921608 18 C 3.675766 4.451837 5.913231 4.280114 2.220856 19 C 4.439255 4.407497 2.451854 4.839294 5.828561 20 C 4.747304 4.805848 2.442662 4.686892 6.174395 21 C 4.909166 2.534299 3.632317 6.128109 5.437428 22 C 3.914456 4.586223 6.197325 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180837 6.531313 24 C 4.941633 5.573352 7.050611 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172382 6.703776 8.343264 6.612480 4.731476 27 C 5.222220 5.834034 7.068985 5.375115 4.122397 28 C 7.364121 7.833516 9.448038 7.687367 5.979005 29 C 6.584771 7.100631 8.339040 6.647905 5.508026 30 C 7.546806 8.012303 9.451806 7.708006 6.309100 31 C 8.921244 9.334573 10.751227 9.014042 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236719 3.129724 35 H 2.166750 4.187725 3.544574 1.090940 2.746534 36 H 2.172269 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718911 38 H 3.222502 2.409612 2.734851 3.784896 3.750724 39 H 3.763580 3.871651 2.130677 3.648699 4.949810 40 H 5.148918 5.092490 3.427728 5.613994 6.467836 41 H 5.631540 5.712857 3.427753 5.394953 7.032609 42 H 5.102082 2.874217 3.940818 6.407423 5.623990 43 H 4.948574 5.465053 7.199216 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359823 6.873527 8.608873 6.922708 4.862771 46 H 4.569124 5.243204 6.226846 4.610553 3.714438 47 H 8.303687 8.731668 10.430338 8.664097 6.875783 48 H 7.047569 7.537445 8.590383 6.974413 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824829 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159453 2.425487 0.000000 21 C 3.777041 4.309824 6.823131 4.539405 4.998126 22 C 6.662063 7.301170 1.373723 8.014507 8.566755 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806376 1.470258 9.272538 9.174833 25 C 4.909012 4.344962 7.247165 5.582475 5.079246 26 C 9.131675 9.162799 2.511226 10.497565 10.528371 27 C 8.125573 7.591354 2.482171 9.426570 8.962052 28 C 10.328409 10.158293 3.780536 11.686690 11.536702 29 C 9.446772 8.760186 3.762194 10.730756 10.120535 30 C 10.475693 9.983814 4.273635 11.798666 11.357602 31 C 11.821382 11.201802 5.702373 13.129899 12.565845 32 H 2.737748 3.855374 4.307987 3.968566 4.822490 33 H 4.139714 4.492841 3.626009 5.471877 5.749543 34 H 2.893114 4.123379 4.791464 4.169900 5.118118 35 H 4.555171 3.846200 4.095798 5.573920 4.995645 36 H 3.355004 3.006757 5.346974 4.136720 3.847508 37 H 4.532975 4.634490 4.297239 5.494610 5.578277 38 H 4.023926 2.903511 4.935344 5.079332 4.224094 39 H 3.352392 1.084110 6.618394 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928700 3.401393 1.084146 42 H 3.709090 4.802752 7.097810 4.399694 5.370545 43 H 7.580681 8.340837 2.220200 8.922204 9.592992 44 H 5.795695 4.895662 7.950364 6.365756 5.536675 45 H 9.252852 9.552689 2.745431 10.621693 10.892862 46 H 7.366164 6.634776 2.669534 8.621629 7.993177 47 H 11.257987 11.186923 4.656070 12.625304 12.564317 48 H 9.788213 8.844359 4.629661 11.017197 10.171120 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076296 8.854079 0.000000 24 C 7.812890 2.538933 9.809069 0.000000 25 C 2.090476 7.665116 5.632908 7.936433 0.000000 26 C 8.854125 3.027681 11.109458 1.403571 9.051357 27 C 7.977878 3.776790 9.771469 1.403093 7.746548 28 C 9.890369 4.411200 12.214858 2.425722 9.873875 29 C 9.111279 4.959018 11.006278 2.426447 8.687981 30 C 10.011929 5.219547 12.173842 2.803580 9.712878 31 C 11.236797 6.624657 13.444648 4.232337 10.787642 32 H 4.950064 4.212255 4.841750 5.688401 6.038217 33 H 3.199773 3.826416 6.132547 4.651824 3.870960 34 H 2.647396 4.612491 5.109530 6.054377 4.137541 35 H 6.407855 4.868180 5.731306 4.899212 6.525042 36 H 6.153344 5.780612 4.319324 6.397743 6.581118 37 H 7.009288 4.632292 5.934587 5.357819 7.592442 38 H 3.677857 5.671856 5.127316 5.626447 3.140401 39 H 4.690079 7.285655 3.373301 7.430876 4.281888 40 H 5.052408 8.513978 2.162603 9.986602 6.332228 41 H 5.781128 9.439607 2.145292 9.847987 5.544024 42 H 1.081150 6.945815 5.172680 8.202876 3.150063 43 H 7.615148 1.080629 9.825360 2.948839 8.472398 44 H 3.136140 8.483325 6.223775 8.498363 1.081456 45 H 9.005962 2.731113 11.351988 2.165336 9.430446 46 H 7.377126 4.041456 8.868293 2.147004 7.039469 47 H 10.741283 5.070965 13.204119 3.408790 10.785274 48 H 9.438658 5.900824 11.160651 3.409767 8.788977 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141690 8.077182 7.520990 8.393964 33 H 5.726905 4.968746 6.830281 6.206168 7.042074 34 H 7.077995 6.518580 8.298419 7.825346 8.634181 35 H 6.239152 4.685557 7.179507 5.872980 7.027572 36 H 7.693920 6.363918 8.753237 7.604941 8.719594 37 H 6.520971 5.546268 7.618167 6.798622 7.744326 38 H 6.947244 5.287092 7.803140 6.362817 7.553240 39 H 8.816965 7.036618 9.704629 8.113032 9.396323 40 H 11.152710 10.249101 12.390741 11.580714 12.592611 41 H 11.227075 9.504571 12.162633 10.585352 11.875644 42 H 9.175476 8.528800 10.292010 9.718041 10.544313 43 H 2.920388 4.323115 4.256625 5.323687 5.300929 44 H 9.611915 8.158323 10.322176 8.977844 10.035271 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359702 3.254422 0.000000 34 H 9.995472 2.607710 1.779207 0.000000 35 H 8.269379 3.059453 4.260700 4.746757 0.000000 36 H 9.998989 2.497797 4.715413 4.528806 1.776171 37 H 9.053549 2.474963 4.853547 4.877972 1.774253 38 H 8.720696 4.034410 2.598004 3.460426 3.488483 39 H 10.545589 4.314894 4.529923 4.582021 3.542640 40 H 13.950586 4.493967 6.149611 4.651045 6.443974 41 H 13.021042 5.801969 6.602777 6.117936 5.556880 42 H 11.815305 4.914419 3.582832 2.547754 6.843740 43 H 6.635425 5.144818 4.667961 5.394804 5.924296 44 H 11.012718 6.969254 4.765678 5.189724 7.119829 45 H 4.581345 6.841911 5.913995 7.086192 6.709222 46 H 4.597525 5.574535 4.499271 6.023877 3.819665 47 H 2.675549 8.954858 7.709766 9.131226 8.201744 48 H 2.676028 8.049927 6.707733 8.356722 6.084912 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987553 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939762 6.139089 6.057677 4.950980 0.000000 41 H 4.517947 6.285419 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358833 4.694185 43 H 6.815408 5.592005 6.667461 8.346796 9.353482 44 H 7.264906 8.338173 3.664634 4.667075 7.150657 45 H 8.008648 6.741317 7.464024 9.318911 11.187810 46 H 5.527971 4.924969 4.392422 6.023755 9.496641 47 H 9.741284 8.536233 8.827640 10.760013 13.291286 48 H 7.847355 7.205692 6.459278 8.091249 11.925078 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610272 0.000000 44 H 5.812580 4.167134 9.292797 0.000000 45 H 11.663413 9.204547 2.256694 10.073627 0.000000 46 H 8.488639 7.991772 4.794800 7.426574 4.297770 47 H 13.212229 11.095332 4.704870 11.240338 2.452714 48 H 10.531468 10.134426 6.345759 8.960433 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799752028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1633 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3395 450. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000616 -0.000003079 -0.000002049 2 9 0.000000400 -0.000002221 -0.000000435 3 9 -0.000000280 0.000001475 0.000000244 4 8 -0.000000258 0.000001430 0.000000642 5 7 -0.000000079 -0.000000998 0.000003242 6 7 0.000000098 -0.000000292 -0.000001448 7 7 0.000000025 0.000000441 0.000003596 8 7 0.000000148 -0.000001210 0.000005396 9 7 -0.000000413 0.000002199 -0.000000558 10 6 -0.000000039 0.000000091 0.000000132 11 6 0.000000073 -0.000000401 -0.000001615 12 6 0.000000243 -0.000001342 0.000001318 13 6 -0.000000096 0.000000452 0.000000230 14 6 -0.000000135 0.000001070 -0.000002739 15 6 0.000000259 -0.000000985 -0.000001679 16 6 0.000000109 -0.000000673 -0.000000238 17 6 -0.000000348 0.000001988 0.000000567 18 6 0.000000179 -0.000001229 -0.000001635 19 6 0.000000074 -0.000000393 -0.000000131 20 6 -0.000000429 0.000002356 0.000000569 21 6 0.000000144 -0.000001571 0.000003862 22 6 0.000000524 -0.000002775 -0.000001938 23 6 -0.000000182 0.000001141 0.000000281 24 6 0.000000134 -0.000000510 -0.000001385 25 6 -0.000000349 0.000000442 0.000005222 26 6 0.000000327 -0.000001381 -0.000001651 27 6 -0.000000175 0.000001113 -0.000000957 28 6 0.000000152 -0.000000677 -0.000001529 29 6 -0.000000234 0.000001812 -0.000000671 30 6 -0.000000138 0.000000902 -0.000000967 31 6 -0.000000265 0.000001633 -0.000000758 32 1 0.000000286 -0.000001312 -0.000001958 33 1 0.000000251 -0.000001421 0.000001419 34 1 0.000000388 -0.000002391 0.000000999 35 1 -0.000000296 0.000002001 -0.000002386 36 1 -0.000000200 0.000001548 -0.000002722 37 1 -0.000000022 0.000000687 -0.000003978 38 1 -0.000000329 0.000001549 0.000001796 39 1 -0.000000534 0.000002920 0.000000791 40 1 0.000000253 -0.000001332 -0.000000381 41 1 -0.000000649 0.000003555 0.000000835 42 1 0.000000460 -0.000002867 0.000003524 43 1 0.000000716 -0.000003761 -0.000002169 44 1 -0.000000342 0.000001220 0.000006067 45 1 0.000000505 -0.000002629 -0.000002051 46 1 -0.000000312 0.000001782 -0.000000713 47 1 0.000000278 -0.000001394 -0.000001667 48 1 -0.000000539 0.000003039 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001650 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 0.000000029 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 Trust test= 0.00D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.09619403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.38259589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30770 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 -0.00000 1.94725 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10845 A38 2.19277 -0.00000 0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A47 2.20619 0.00000 0.00000 -0.00000 -0.00000 2.20619 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 -0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A55 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A56 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A57 1.92304 -0.00000 0.00000 -0.00000 -0.00000 1.92304 A58 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 -0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A80 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 -0.00001 -0.00001 3.13488 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 -0.00000 0.00000 0.00000 0.00000 -0.72242 D7 1.40045 0.00000 0.00000 0.00000 0.00000 1.40045 D8 3.11309 -0.00000 0.00000 -0.00000 -0.00000 3.11309 D9 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D10 -0.98309 -0.00000 0.00000 -0.00000 -0.00000 -0.98309 D11 1.10346 -0.00000 0.00000 -0.00000 -0.00000 1.10345 D12 -3.12112 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D13 2.12440 -0.00000 0.00000 -0.00001 -0.00001 2.12439 D14 -2.07224 -0.00000 0.00000 -0.00001 -0.00001 -2.07225 D15 -0.01364 -0.00000 0.00000 -0.00001 -0.00001 -0.01364 D16 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D17 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D18 -3.11442 0.00000 0.00000 0.00000 0.00000 -3.11442 D19 0.03409 -0.00000 0.00000 0.00000 0.00000 0.03409 D20 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D21 -3.11941 0.00000 0.00000 0.00000 0.00000 -3.11940 D22 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00574 0.00000 0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 0.00000 -0.00001 -0.00001 -0.92029 D31 1.24954 -0.00000 0.00000 -0.00001 -0.00001 1.24953 D32 -2.98549 -0.00000 0.00000 -0.00001 -0.00001 -2.98550 D33 -2.99048 -0.00000 0.00000 -0.00001 -0.00001 -2.99049 D34 -0.82067 -0.00000 0.00000 -0.00001 -0.00001 -0.82068 D35 1.22749 -0.00000 0.00000 -0.00001 -0.00001 1.22748 D36 1.17589 -0.00000 0.00000 -0.00001 -0.00001 1.17588 D37 -2.93748 -0.00000 0.00000 -0.00001 -0.00001 -2.93749 D38 -0.88932 -0.00000 0.00000 -0.00001 -0.00001 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15859 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 -0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 -0.00000 0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 -0.00000 0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 0.00000 0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 0.00000 0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 -0.00000 0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 -0.00000 0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 -0.00000 0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 0.00000 0.00000 -0.00000 -0.00000 -3.11786 D61 1.06239 -0.00000 0.00000 -0.00000 -0.00000 1.06239 D62 -1.02602 -0.00000 0.00000 -0.00000 -0.00000 -1.02602 D63 1.93368 -0.00000 0.00000 -0.00001 -0.00001 1.93367 D64 -1.23942 -0.00000 0.00000 -0.00002 -0.00002 -1.23943 D65 -2.16755 -0.00000 0.00000 -0.00002 -0.00002 -2.16757 D66 0.94253 -0.00000 0.00000 -0.00002 -0.00002 0.94251 D67 -0.10430 -0.00000 0.00000 -0.00001 -0.00001 -0.10431 D68 3.00579 -0.00000 0.00000 -0.00002 -0.00002 3.00577 D69 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D70 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D71 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D74 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13849 0.00000 0.00000 -0.00000 -0.00000 -3.13849 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 0.00000 0.00001 0.00001 -3.13770 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D89 -3.06627 0.00000 0.00000 0.00007 0.00007 -3.06620 D90 0.07587 0.00000 0.00000 0.00007 0.00007 0.07594 D91 0.07836 0.00000 0.00000 0.00007 0.00007 0.07843 D92 -3.06268 0.00000 0.00000 0.00007 0.00007 -3.06261 D93 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D101 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D102 0.00961 -0.00000 0.00000 0.00001 0.00001 0.00962 D103 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00335 D104 -3.13253 0.00000 0.00000 0.00001 0.00001 -3.13252 D105 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D106 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D108 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D109 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D110 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D111 3.13421 -0.00000 0.00000 -0.00001 -0.00001 3.13420 D112 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D113 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D114 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.070677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750075 -1.716836 2.570096 2 9 0 -3.569150 -1.124047 1.740373 3 9 0 -7.011464 -1.113629 -1.428665 4 8 0 -0.871648 0.275445 -1.264308 5 7 0 -2.122084 2.042592 0.714926 6 7 0 1.547890 -1.021096 0.236558 7 7 0 -1.813712 2.737690 -0.402157 8 7 0 -3.474272 3.765176 0.724582 9 7 0 8.648138 0.957568 -1.666395 10 6 0 -1.559277 -0.214781 -0.140711 11 6 0 -0.888221 -1.566548 0.262695 12 6 0 -1.431740 0.804103 1.016685 13 6 0 -3.037257 -0.461101 -0.474548 14 6 0 -0.806517 -2.523757 -0.929596 15 6 0 0.476518 -1.386699 0.873062 16 6 0 -3.968858 -0.899544 0.467968 17 6 0 -3.518346 -0.256808 -1.770159 18 6 0 2.650210 -0.972052 1.061024 19 6 0 -5.304774 -1.125924 0.179642 20 6 0 -4.850667 -0.470473 -2.111025 21 6 0 -3.113254 2.666946 1.370237 22 6 0 2.403010 -1.318202 2.367235 23 6 0 -5.723115 -0.901935 -1.123840 24 6 0 3.945444 -0.566070 0.496040 25 6 0 -2.654877 3.758621 -0.352617 26 6 0 5.122864 -0.581295 1.259887 27 6 0 4.015303 -0.150079 -0.842146 28 6 0 6.332365 -0.190509 0.709780 29 6 0 5.219917 0.242438 -1.403875 30 6 0 6.388333 0.225255 -0.629196 31 6 0 7.633882 0.628807 -1.201125 32 1 0 -1.530536 -2.010844 1.029113 33 1 0 -0.372770 1.027428 1.169520 34 1 0 -1.852065 0.410587 1.942030 35 1 0 -0.151247 -2.114458 -1.699821 36 1 0 -1.797557 -2.688151 -1.360226 37 1 0 -0.407119 -3.488985 -0.607494 38 1 0 -1.065084 1.231413 -1.326219 39 1 0 -2.813431 0.072263 -2.525209 40 1 0 -5.990430 -1.464591 0.947105 41 1 0 -5.210720 -0.308492 -3.120726 42 1 0 -3.527680 2.296575 2.297578 43 1 0 3.086171 -1.357534 3.203598 44 1 0 -2.668049 4.520421 -1.120104 45 1 0 5.101869 -0.906004 2.294873 46 1 0 3.106811 -0.138535 -1.433607 47 1 0 7.236305 -0.207116 1.309200 48 1 0 5.262408 0.563587 -2.439262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437966 0.000000 3 F 8.751882 4.678936 0.000000 4 O 4.615390 4.273547 6.297133 0.000000 5 N 5.081757 3.629482 6.201835 2.933218 0.000000 6 N 2.562414 5.334431 8.720325 3.128543 4.804553 7 N 5.937180 4.752369 6.550039 2.773705 1.351344 8 N 7.162646 4.994530 6.399292 4.786184 2.189932 9 N 9.353058 12.853066 15.797769 9.552658 11.083575 10 C 3.864940 2.899108 5.673896 1.405569 2.478831 11 C 2.833850 3.093011 6.368668 2.392687 3.840941 12 C 3.678116 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919053 14 C 3.914326 4.089017 6.382703 2.819895 5.028590 15 C 1.750357 4.145918 7.838519 3.024669 4.305552 16 C 5.230224 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662300 18 C 2.538211 6.258199 9.978304 4.400784 5.655321 19 C 6.536409 2.334154 2.345122 4.868412 4.522781 20 C 7.405041 4.111290 2.355485 4.135930 4.663332 21 C 5.965109 3.836205 6.109227 4.205342 1.342262 22 C 1.712383 6.008107 10.152982 5.143073 5.873801 23 C 7.497428 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637331 11.138139 5.197244 6.608170 25 C 7.079307 5.390449 6.623938 4.017910 2.090042 26 C 4.703975 8.722187 12.440000 6.560467 7.724702 27 C 4.975926 8.071056 11.084315 4.923574 6.700731 28 C 6.078850 9.998680 13.545585 7.484112 8.744396 29 C 6.293703 9.434049 12.306349 6.093253 7.850787 30 C 6.767359 10.324095 13.490231 7.287881 8.805486 31 C 8.192127 11.714641 14.750391 8.513101 10.042356 32 H 2.768078 2.334148 6.073405 3.304699 4.108405 33 H 3.279235 3.895068 7.443584 2.595742 2.072995 34 H 3.419288 2.311741 6.348560 3.355605 2.059644 35 H 4.382087 4.949536 6.938138 2.533829 5.195794 36 H 4.783442 3.898548 5.446892 3.106350 5.176051 37 H 3.817944 4.593893 7.066400 3.849432 5.940391 38 H 5.212317 4.606791 6.392899 0.977305 2.437526 39 H 6.470053 4.494158 4.498025 2.324151 3.854690 40 H 6.937733 2.570573 2.609591 5.841233 5.226695 41 H 8.360621 5.195206 2.598845 4.755505 5.457060 42 H 5.872046 3.465956 6.136052 4.881240 2.131899 43 H 2.446992 6.818273 11.112137 6.188145 6.699274 44 H 8.012773 6.391739 7.120603 4.611688 3.131301 45 H 4.435235 8.691466 12.674411 7.053119 7.960901 46 H 4.906616 7.457468 10.165152 4.003520 6.059278 47 H 6.777927 10.852858 14.536733 8.520253 9.643328 48 H 7.117243 9.915335 12.429091 6.252214 8.164991 6 7 8 9 10 6 N 0.000000 7 N 5.082992 0.000000 8 N 6.954759 2.254490 0.000000 9 N 7.612480 10.687256 12.670922 0.000000 10 C 3.232176 2.974925 4.500666 10.387176 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580243 2.428534 3.609047 10.431990 1.547241 13 C 4.673632 3.425576 4.414784 11.831380 1.535104 14 C 3.026738 5.382886 7.028791 10.102128 2.553499 15 C 1.298708 4.886914 6.494044 8.872418 2.558435 16 C 5.522937 4.316392 4.697880 12.930311 2.577881 17 C 5.502526 3.707320 4.733078 12.227379 2.548493 18 C 1.377410 5.985791 7.750085 6.865667 4.442681 19 C 6.853702 5.239611 5.250767 14.227879 3.868017 20 C 6.837826 4.736627 5.279759 13.581411 3.844575 21 C 6.050879 2.198907 1.324127 12.266761 3.605851 22 C 2.315013 6.473063 7.942386 7.775019 4.817370 23 C 7.398135 5.389910 5.500535 14.501208 4.333159 24 C 2.454107 6.699960 8.594423 5.395639 5.552550 25 C 6.391876 1.323749 1.353444 11.718791 4.127126 26 C 3.744471 7.867283 9.648270 4.833092 6.837179 27 C 2.830265 6.519987 8.595208 4.834193 5.618909 28 C 4.879038 8.727505 10.574394 3.510996 7.937376 29 C 4.215605 7.530051 9.619197 3.511840 6.911014 30 C 5.072752 8.581226 10.565735 2.592061 7.974758 31 C 6.467489 9.713021 11.701976 1.163303 9.292486 32 H 3.329332 4.967626 6.101907 10.939955 2.143632 33 H 2.959021 2.733401 4.160835 9.456430 2.160460 34 H 4.064239 3.303346 3.920077 11.116392 2.194224 35 H 2.798585 5.290659 7.175676 9.320281 2.832339 36 H 4.064580 5.509801 6.985931 11.067861 2.767951 37 H 3.259596 6.386874 7.987785 10.143509 3.502252 38 H 3.787308 1.919168 4.053384 9.723034 1.934201 39 H 5.276733 3.551238 4.963412 11.527744 2.709451 40 H 7.584710 6.076565 5.807842 15.066018 4.730801 41 H 7.580104 5.311263 5.864846 13.992353 4.714054 42 H 6.404385 3.228132 2.152663 12.874648 4.015816 43 H 3.358992 7.333567 8.684878 7.746741 5.836993 44 H 7.093876 2.103204 2.150176 11.876381 4.960920 45 H 4.108609 8.268963 9.891205 5.633876 7.126060 46 H 2.449204 5.792073 7.950308 5.653489 4.842496 47 H 5.845613 9.669718 11.438415 3.493412 8.914290 48 H 4.844468 7.677760 9.828004 3.495098 7.240482 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072103 0.000000 15 C 1.505791 2.908898 3.875487 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819902 4.490299 17 C 3.572880 3.639499 1.397064 3.633128 4.921606 18 C 3.675766 4.451855 5.913234 4.280108 2.220856 19 C 4.439255 4.407498 2.451854 4.839283 5.828565 20 C 4.747305 4.805847 2.442662 4.686885 6.174394 21 C 4.909165 2.534299 3.632312 6.128105 5.437433 22 C 3.914457 4.586227 6.197327 4.756420 2.438979 23 C 5.073499 5.090021 2.798169 5.180828 6.531314 24 C 4.941632 5.573379 7.050615 5.333490 3.584554 25 C 5.644211 3.478539 4.238766 6.574011 6.146726 26 C 6.172379 6.703827 8.343277 6.612454 4.731473 27 C 5.222223 5.834038 7.068979 5.375123 4.122399 28 C 7.364118 7.833567 9.448051 7.687343 5.979004 29 C 6.584773 7.100642 8.339037 6.647908 5.508028 30 C 7.546806 8.012337 9.451812 7.707995 6.309100 31 C 8.921244 9.334608 10.751233 9.014029 7.719610 32 H 1.094241 2.816708 2.633042 2.150308 2.107646 33 H 2.795843 1.093000 3.466723 4.147933 2.576274 34 H 2.767350 1.089858 2.829199 4.236718 3.129732 35 H 2.166750 4.187728 3.544564 1.090940 2.746535 36 H 2.172269 4.240208 2.698338 1.092990 3.442785 37 H 2.164360 4.703022 4.012902 1.093130 2.718910 38 H 3.222502 2.409612 2.734852 3.784901 3.750718 39 H 3.763581 3.871650 2.130677 3.648699 4.949806 40 H 5.148917 5.092491 3.427728 5.613982 6.467840 41 H 5.631540 5.712857 3.427753 5.394947 7.032606 42 H 5.102079 2.874217 3.940809 6.407416 5.623998 43 H 4.948575 5.465052 7.199217 5.796240 3.498934 44 H 6.490849 4.461541 5.036727 7.288487 6.982484 45 H 6.359815 6.873593 8.608891 6.922670 4.862766 46 H 4.569130 5.243180 6.226830 4.610580 3.714442 47 H 8.303683 8.731731 10.430356 8.664065 6.875781 48 H 7.047573 7.537442 8.590373 6.974427 6.138392 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645979 6.824826 0.000000 19 C 1.385299 2.783597 8.005141 0.000000 20 C 2.759147 1.391733 8.159450 2.425487 0.000000 21 C 3.777036 4.309817 6.823155 4.539399 4.998118 22 C 6.662071 7.301167 1.373723 8.014516 8.566755 23 C 2.368814 2.386404 8.653966 1.387172 1.386311 24 C 7.921374 7.806373 1.470258 9.272544 9.174829 25 C 4.909012 4.344959 7.247179 5.582476 5.079244 26 C 9.131693 9.162804 2.511225 10.497579 10.528373 27 C 8.125572 7.591342 2.482171 9.426567 8.962038 28 C 10.328427 10.158297 3.780535 11.686704 11.536703 29 C 9.446772 8.760174 3.762194 10.730753 10.120522 30 C 10.475703 9.983811 4.273634 11.798672 11.357596 31 C 11.821392 11.201799 5.702372 13.129906 12.565838 32 H 2.737752 3.855380 4.307986 3.968571 4.822497 33 H 4.139715 4.492841 3.626032 5.471878 5.749542 34 H 2.893114 4.123379 4.791487 4.169901 5.118118 35 H 4.555160 3.846188 4.095793 5.573905 4.995630 36 H 3.354990 3.006757 5.346969 4.136704 3.847502 37 H 4.532969 4.634489 4.297228 5.494603 5.578273 38 H 4.023927 2.903512 4.935342 5.079334 4.224095 39 H 3.352392 1.084110 6.618386 3.867643 2.148591 40 H 2.153045 3.866970 8.655417 1.083428 3.411669 41 H 3.843214 2.165834 8.928694 3.401393 1.084146 42 H 3.709082 4.802742 7.097839 4.399684 5.370533 43 H 7.580690 8.340834 2.220199 8.922215 9.592992 44 H 5.795696 4.895661 7.950375 6.365758 5.536675 45 H 9.252876 9.552698 2.745428 10.621713 10.892869 46 H 7.366153 6.634754 2.669535 8.621617 7.993155 47 H 11.258010 11.186931 4.656069 12.625323 12.564322 48 H 9.788207 8.844342 4.629661 11.017188 10.171101 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 5.076289 8.854084 0.000000 24 C 7.812927 2.538932 9.809070 0.000000 25 C 2.090476 7.665113 5.632907 7.936461 0.000000 26 C 8.854201 3.027681 11.109465 1.403571 9.051425 27 C 7.977882 3.776788 9.771460 1.403093 7.746540 28 C 9.890448 4.411199 12.214864 2.425721 9.873948 29 C 9.111294 4.959015 11.006269 2.426446 8.687985 30 C 10.011980 5.219546 12.173841 2.803580 9.712921 31 C 11.236852 6.624655 13.444646 4.232337 10.787691 32 H 4.950059 4.212257 4.841757 5.688400 6.038216 33 H 3.199774 3.826416 6.132547 4.651858 3.870960 34 H 2.647395 4.612502 5.109530 6.054408 4.137541 35 H 6.407852 4.868183 5.731289 4.899203 6.525043 36 H 6.153336 5.780613 4.319312 6.397734 6.581120 37 H 7.009285 4.632294 5.934581 5.357801 7.592442 38 H 3.677856 5.671844 5.127317 5.626452 3.140401 39 H 4.690072 7.285648 3.373301 7.430868 4.281884 40 H 5.052404 8.513991 2.162603 9.986610 6.332229 41 H 5.781120 9.439604 2.145292 9.847979 5.544021 42 H 1.081150 6.945830 5.172669 8.202917 3.150063 43 H 7.615151 1.080629 9.825366 2.948837 8.472388 44 H 3.136139 8.483318 6.223776 8.498388 1.081456 45 H 9.006063 2.731114 11.352000 2.165335 9.430538 46 H 7.377090 4.041454 8.868277 2.147004 7.039418 47 H 10.741384 5.070965 13.204129 3.408789 10.785370 48 H 9.438650 5.900822 11.160636 3.409767 8.788955 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809155 6.141692 8.077178 7.520992 8.393963 33 H 5.726967 4.968754 6.830342 6.206185 7.042115 34 H 7.078049 6.518588 8.298473 7.825362 8.634218 35 H 6.239127 4.685567 7.179484 5.872985 7.027561 36 H 7.693897 6.363926 8.753215 7.604946 8.719583 37 H 6.520927 5.546276 7.618124 6.798623 7.744303 38 H 6.947269 5.287077 7.803167 6.362810 7.553253 39 H 8.816964 7.036600 9.704627 8.113016 9.396315 40 H 11.152728 10.249100 12.390758 11.580714 12.592620 41 H 11.227072 9.504553 12.162628 10.585334 11.875633 42 H 9.175556 8.528809 10.292093 9.718060 10.544368 43 H 2.920390 4.323110 4.256625 5.323682 5.300925 44 H 9.611981 8.158310 10.322247 8.977844 10.035313 45 H 1.084930 3.404840 2.130393 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359745 3.254418 0.000000 34 H 9.995511 2.607705 1.779207 0.000000 35 H 8.269368 3.059453 4.260709 4.746758 0.000000 36 H 9.998978 2.497796 4.715417 4.528801 1.776171 37 H 9.053525 2.474964 4.853550 4.877971 1.774253 38 H 8.720711 4.034411 2.598003 3.460425 3.488486 39 H 10.545581 4.314900 4.529921 4.582020 3.542631 40 H 13.950594 4.493971 6.149612 4.651046 6.443958 41 H 13.021030 5.801976 6.602776 6.117936 5.556865 42 H 11.815364 4.914413 3.582834 2.547754 6.843735 43 H 6.635421 5.144821 4.667954 5.394811 5.924301 44 H 11.012766 6.969254 4.765677 5.189723 7.119830 45 H 4.581346 6.841901 5.914073 7.086262 6.709186 46 H 4.597525 5.574542 4.499247 6.023861 3.819697 47 H 2.675550 8.954852 7.709840 9.131292 8.201713 48 H 2.676028 8.049932 6.707733 8.356725 6.084929 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987563 4.819922 0.000000 39 H 3.163711 4.706427 2.416180 0.000000 40 H 4.939743 6.139081 6.057678 4.950980 0.000000 41 H 4.517944 6.285416 4.772616 2.499322 4.300204 42 H 6.420307 7.186797 4.508974 5.358824 4.694176 43 H 6.815411 5.592011 6.667444 8.346787 9.353498 44 H 7.264910 8.338175 3.664635 4.667073 7.150660 45 H 8.008612 6.741252 7.464058 9.318915 11.187832 46 H 5.527997 4.925006 4.392380 6.023728 9.496631 47 H 9.741254 8.536177 8.827676 10.760016 13.291308 48 H 7.847370 7.205709 6.459258 8.091227 11.925072 41 42 43 44 45 41 H 0.000000 42 H 6.243158 0.000000 43 H 10.485036 7.610284 0.000000 44 H 5.812579 4.167134 9.292783 0.000000 45 H 11.663414 9.204653 2.256701 10.073717 0.000000 46 H 8.488615 7.991744 4.794795 7.426517 4.297770 47 H 13.212228 11.095437 4.704872 11.240433 2.452715 48 H 10.531445 10.134424 6.345753 8.960405 4.959586 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624628 0.0595237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794845311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1608 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3053 1661. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000573 -0.000003032 -0.000002215 2 9 0.000000397 -0.000002183 -0.000000586 3 9 -0.000000243 0.000001481 0.000000279 4 8 -0.000000280 0.000001447 0.000000618 5 7 0.000000376 -0.000001036 0.000002797 6 7 0.000000102 -0.000000148 -0.000001448 7 7 -0.000000411 0.000000390 0.000003941 8 7 -0.000000062 -0.000000725 0.000005152 9 7 -0.000000278 0.000002255 -0.000000623 10 6 0.000000001 0.000000101 0.000000188 11 6 0.000000092 -0.000000279 -0.000001527 12 6 0.000000136 -0.000001206 0.000001458 13 6 -0.000000065 0.000000458 0.000000150 14 6 -0.000000084 0.000001038 -0.000002735 15 6 0.000000148 -0.000001235 -0.000001561 16 6 0.000000110 -0.000000752 0.000000055 17 6 -0.000000362 0.000001985 0.000000526 18 6 0.000000315 -0.000001242 -0.000001614 19 6 0.000000167 -0.000000395 -0.000000023 20 6 -0.000000449 0.000002359 0.000000561 21 6 0.000000298 -0.000001892 0.000004012 22 6 0.000000558 -0.000002811 -0.000002017 23 6 -0.000000288 0.000001174 0.000000099 24 6 0.000000113 -0.000000493 -0.000001411 25 6 -0.000000058 0.000000278 0.000005153 26 6 0.000000249 -0.000001385 -0.000001667 27 6 -0.000000154 0.000001083 -0.000000909 28 6 0.000000186 -0.000000693 -0.000001370 29 6 -0.000000359 0.000001782 -0.000000754 30 6 -0.000000107 0.000000935 -0.000001014 31 6 -0.000000399 0.000001580 -0.000000679 32 1 0.000000260 -0.000001258 -0.000002000 33 1 0.000000181 -0.000001457 0.000001404 34 1 0.000000422 -0.000002409 0.000000981 35 1 -0.000000289 0.000002004 -0.000002404 36 1 -0.000000208 0.000001550 -0.000002726 37 1 -0.000000030 0.000000700 -0.000003974 38 1 -0.000000316 0.000001500 0.000001809 39 1 -0.000000535 0.000002902 0.000000782 40 1 0.000000210 -0.000001331 -0.000000387 41 1 -0.000000644 0.000003553 0.000000842 42 1 0.000000382 -0.000002915 0.000003710 43 1 0.000000705 -0.000003754 -0.000002165 44 1 -0.000000374 0.000001243 0.000006067 45 1 0.000000537 -0.000002600 -0.000002063 46 1 -0.000000280 0.000001762 -0.000000705 47 1 0.000000282 -0.000001364 -0.000001671 48 1 -0.000000523 0.000003036 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000040 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= 4.87D-11 DEPred=-8.07D-12 R=-6.03D+00 Trust test=-6.03D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.11742797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33444 0.66556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23594 0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 0.00000 -0.00000 1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 -0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 -0.00000 0.00000 -0.00000 1.87192 A21 1.94725 -0.00000 0.00000 -0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 -0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 0.00000 -0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 -0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 0.00000 2.02895 A30 1.92546 0.00000 -0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 -0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 -0.00000 0.00000 1.89081 A36 1.98160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.391054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716860 2.570085 2 9 0 -3.569146 -1.124049 1.740372 3 9 0 -7.011470 -1.113615 -1.428655 4 8 0 -0.871650 0.275444 -1.264313 5 7 0 -2.122075 2.042589 0.714930 6 7 0 1.547888 -1.021098 0.236554 7 7 0 -1.813707 2.737689 -0.402153 8 7 0 -3.474259 3.765176 0.724595 9 7 0 8.648135 0.957580 -1.666387 10 6 0 -1.559277 -0.214784 -0.140716 11 6 0 -0.888223 -1.566553 0.262685 12 6 0 -1.431734 0.804097 1.016683 13 6 0 -3.037258 -0.461100 -0.474549 14 6 0 -0.806520 -2.523758 -0.929610 15 6 0 0.476516 -1.386709 0.873054 16 6 0 -3.968857 -0.899542 0.467970 17 6 0 -3.518350 -0.256802 -1.770157 18 6 0 2.650208 -0.972059 1.061020 19 6 0 -5.304775 -1.125919 0.179647 20 6 0 -4.850673 -0.470463 -2.111020 21 6 0 -3.113241 2.666944 1.370246 22 6 0 2.403008 -1.318221 2.367228 23 6 0 -5.723119 -0.901925 -1.123834 24 6 0 3.945441 -0.566070 0.496040 25 6 0 -2.654869 3.758622 -0.352608 26 6 0 5.122852 -0.581247 1.259903 27 6 0 4.015310 -0.150123 -0.842159 28 6 0 6.332353 -0.190458 0.709798 29 6 0 5.219924 0.242397 -1.403886 30 6 0 6.388331 0.225261 -0.629192 31 6 0 7.633879 0.628816 -1.201118 32 1 0 -1.530538 -2.010852 1.029101 33 1 0 -0.372763 1.027419 1.169515 34 1 0 -1.852057 0.410579 1.942028 35 1 0 -0.151248 -2.114457 -1.699833 36 1 0 -1.797559 -2.688147 -1.360241 37 1 0 -0.407124 -3.488988 -0.607512 38 1 0 -1.065085 1.231413 -1.326221 39 1 0 -2.813437 0.072268 -2.525209 40 1 0 -5.990429 -1.464585 0.947111 41 1 0 -5.210729 -0.308479 -3.120720 42 1 0 -3.527664 2.296572 2.297588 43 1 0 3.086168 -1.357564 3.203591 44 1 0 -2.668041 4.520423 -1.120092 45 1 0 5.101850 -0.905917 2.294901 46 1 0 3.106825 -0.138614 -1.433631 47 1 0 7.236285 -0.207027 1.309230 48 1 0 5.262422 0.563512 -2.439283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615395 4.273546 6.297133 0.000000 5 N 5.081760 3.629482 6.201836 2.933218 0.000000 6 N 2.562414 5.334427 8.720326 3.128544 4.804545 7 N 5.937185 4.752368 6.550037 2.773705 1.351344 8 N 7.162649 4.994530 6.399293 4.786185 2.189932 9 N 9.353059 12.853059 15.797772 9.552658 11.083561 10 C 3.864941 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678119 2.968165 6.386764 2.407511 1.449651 13 C 5.019024 2.372400 4.138896 2.419934 2.919054 14 C 3.914324 4.089021 6.382707 2.819893 5.028590 15 C 1.750357 4.145915 7.838519 3.024672 4.305550 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260105 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258193 9.978304 4.400786 5.655313 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405039 4.111290 2.355485 4.135930 4.663333 21 C 5.965110 3.836205 6.109228 4.205342 1.342262 22 C 1.712383 6.008100 10.152979 5.143077 5.873798 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637324 11.138140 5.197245 6.608159 25 C 7.079312 5.390449 6.623937 4.017910 2.090042 26 C 4.703975 8.722173 12.439997 6.560460 7.724666 27 C 4.975927 8.071057 11.084321 4.923586 6.700747 28 C 6.078850 9.998668 13.545583 7.484105 8.744363 29 C 6.293703 9.434049 12.306355 6.093262 7.850797 30 C 6.767360 10.324089 13.490233 7.287881 8.805473 31 C 8.192128 11.714635 14.750393 8.513101 10.042342 32 H 2.768077 2.334148 6.073402 3.304698 4.108406 33 H 3.279241 3.895068 7.443584 2.595741 2.072996 34 H 3.419288 2.311740 6.348560 3.355605 2.059644 35 H 4.382084 4.949540 6.938145 2.533828 5.195793 36 H 4.783440 3.898554 5.446898 3.106346 5.176051 37 H 3.817940 4.593895 7.066403 3.849431 5.940391 38 H 5.212323 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854692 40 H 6.937728 2.570573 2.609591 5.841233 5.226695 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872046 3.465957 6.136055 4.881240 2.131899 43 H 2.446991 6.818265 11.112134 6.188150 6.699274 44 H 8.012778 6.391738 7.120602 4.611688 3.131301 45 H 4.435236 8.691447 12.674405 7.053107 7.960847 46 H 4.906616 7.457477 10.165163 4.003545 6.059320 47 H 6.777927 10.852841 14.536728 8.520241 9.643281 48 H 7.117243 9.915340 12.429101 6.252229 8.165018 6 7 8 9 10 6 N 0.000000 7 N 5.082986 0.000000 8 N 6.954752 2.254490 0.000000 9 N 7.612480 10.687245 12.670905 0.000000 10 C 3.232174 2.974925 4.500667 10.387173 0.000000 11 C 2.496566 4.452531 5.943760 10.051601 1.562155 12 C 3.580236 2.428534 3.609047 10.431978 1.547241 13 C 4.673632 3.425575 4.414785 11.831379 1.535104 14 C 3.026741 5.382885 7.028792 10.102131 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522935 4.316391 4.697881 12.930308 2.577881 17 C 5.502528 3.707320 4.733080 12.227382 2.548493 18 C 1.377410 5.985787 7.750076 6.865667 4.442679 19 C 6.853701 5.239610 5.250768 14.227878 3.868017 20 C 6.837828 4.736626 5.279761 13.581415 3.844575 21 C 6.050871 2.198907 1.324127 12.266744 3.605851 22 C 2.315013 6.473064 7.942382 7.775020 4.817370 23 C 7.398136 5.389909 5.500536 14.501209 4.333159 24 C 2.454107 6.699952 8.594410 5.395640 5.552547 25 C 6.391870 1.323749 1.353444 11.718777 4.127126 26 C 3.744473 7.867249 9.648226 4.833092 6.837168 27 C 2.830263 6.520008 8.595227 4.834193 5.618917 28 C 4.879039 8.727472 10.574351 3.510996 7.937367 29 C 4.215603 7.530067 9.619211 3.511841 6.911019 30 C 5.072752 8.581216 10.565719 2.592061 7.974755 31 C 6.467488 9.713010 11.701960 1.163303 9.292483 32 H 3.329332 4.967626 6.101907 10.939956 2.143632 33 H 2.959010 2.733402 4.160835 9.456417 2.160460 34 H 4.064231 3.303346 3.920077 11.116379 2.194225 35 H 2.798587 5.290658 7.175677 9.320283 2.832340 36 H 4.064582 5.509799 6.985932 11.067863 2.767950 37 H 3.259601 6.386873 7.987786 10.143516 3.502252 38 H 3.787308 1.919168 4.053385 9.723031 1.934201 39 H 5.276736 3.551238 4.963415 11.527749 2.709451 40 H 7.584709 6.076564 5.807842 15.066015 4.730802 41 H 7.580107 5.311262 5.864849 13.992359 4.714054 42 H 6.404376 3.228132 2.152663 12.874629 4.015816 43 H 3.358992 7.333571 8.684877 7.746744 5.836994 44 H 7.093871 2.103204 2.150176 11.876369 4.960919 45 H 4.108613 8.268911 9.891139 5.633876 7.126044 46 H 2.449199 5.792124 7.950358 5.653489 4.842514 47 H 5.845614 9.669671 11.438355 3.493412 8.914276 48 H 4.844466 7.677795 9.828040 3.495098 7.240492 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451847 5.913233 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747304 4.805848 2.442662 4.686888 6.174394 21 C 4.909165 2.534299 3.632313 6.128106 5.437431 22 C 3.914456 4.586224 6.197325 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573369 7.050613 5.333493 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172381 6.703799 8.343269 6.612470 4.731475 27 C 5.222221 5.834048 7.068986 5.375112 4.122398 28 C 7.364120 7.833541 9.448044 7.687357 5.979005 29 C 6.584772 7.100649 8.339042 6.647900 5.508027 30 C 7.546806 8.012326 9.451811 7.707998 6.309100 31 C 8.921244 9.334597 10.751232 9.014032 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767349 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544568 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712857 3.427753 5.394950 7.032607 42 H 5.102080 2.874217 3.940812 6.407419 5.623994 43 H 4.948575 5.465051 7.199216 5.796239 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359820 6.873551 8.608879 6.922696 4.862769 46 H 4.569125 5.243211 6.226844 4.610555 3.714440 47 H 8.303686 8.731696 10.430346 8.664084 6.875782 48 H 7.047570 7.537460 8.590384 6.974410 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824828 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777037 4.309819 6.823145 4.539400 4.998120 22 C 6.662067 7.301168 1.373723 8.014512 8.566754 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921371 7.806375 1.470258 9.272542 9.174831 25 C 4.909012 4.344960 7.247173 5.582475 5.079245 26 C 9.131683 9.162800 2.511226 10.497572 10.528371 27 C 8.125576 7.591351 2.482171 9.426571 8.962047 28 C 10.328418 10.158294 3.780536 11.686697 11.536702 29 C 9.446776 8.760182 3.762194 10.730757 10.120530 30 C 10.475700 9.983813 4.273635 11.798671 11.357599 31 C 11.821389 11.201802 5.702373 13.129904 12.565842 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626022 5.471877 5.749543 34 H 2.893114 4.123379 4.791477 4.169901 5.118118 35 H 4.555164 3.846193 4.095795 5.573912 4.995636 36 H 3.354996 3.006757 5.346971 4.136711 3.847505 37 H 4.532971 4.634490 4.297233 5.494606 5.578275 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709084 4.802745 7.097827 4.399686 5.370537 43 H 7.580686 8.340834 2.220199 8.922210 9.592992 44 H 5.795696 4.895661 7.950370 6.365757 5.536675 45 H 9.252862 9.552691 2.745430 10.621702 10.892864 46 H 7.366164 6.634770 2.669534 8.621627 7.993169 47 H 11.257998 11.186925 4.656070 12.625312 12.564317 48 H 9.788215 8.844355 4.629661 11.017196 10.171113 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076291 8.854081 0.000000 24 C 7.812913 2.538933 9.809070 0.000000 25 C 2.090476 7.665113 5.632907 7.936451 0.000000 26 C 8.854159 3.027681 11.109461 1.403571 9.051386 27 C 7.977897 3.776789 9.771466 1.403093 7.746562 28 C 9.890409 4.411200 12.214860 2.425722 9.873910 29 C 9.111305 4.959017 11.006276 2.426446 8.688002 30 C 10.011964 5.219547 12.173843 2.803580 9.712909 31 C 11.236835 6.624656 13.444648 4.232337 10.787678 32 H 4.950061 4.212256 4.841754 5.688400 6.038216 33 H 3.199774 3.826414 6.132547 4.651845 3.870960 34 H 2.647396 4.612496 5.109530 6.054396 4.137541 35 H 6.407853 4.868182 5.731296 4.899206 6.525043 36 H 6.153339 5.780613 4.319317 6.397737 6.581119 37 H 7.009286 4.632294 5.934584 5.357807 7.592442 38 H 3.677856 5.671848 5.127317 5.626451 3.140402 39 H 4.690074 7.285650 3.373301 7.430872 4.281885 40 H 5.052405 8.513985 2.162603 9.986607 6.332229 41 H 5.781123 9.439605 2.145292 9.847983 5.544022 42 H 1.081150 6.945822 5.172672 8.202902 3.150063 43 H 7.615149 1.080629 9.825363 2.948838 8.472391 44 H 3.136139 8.483319 6.223775 8.498379 1.081456 45 H 9.006000 2.731113 11.351992 2.165336 9.430478 46 H 7.377133 4.041455 8.868288 2.147004 7.039472 47 H 10.741328 5.070965 13.204123 3.408789 10.785314 48 H 9.438679 5.900823 11.160646 3.409767 8.788995 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427451 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809158 6.141690 8.077181 7.520990 8.393963 33 H 5.726932 4.968765 6.830311 6.206190 7.042101 34 H 7.078020 6.518595 8.298446 7.825365 8.634205 35 H 6.239142 4.685554 7.179497 5.872975 7.027563 36 H 7.693911 6.363916 8.753227 7.604937 8.719586 37 H 6.520953 5.546261 7.618147 6.798612 7.744309 38 H 6.947253 5.287094 7.803152 6.362823 7.553251 39 H 8.816963 7.036612 9.704626 8.113027 9.396319 40 H 11.152719 10.249103 12.390750 11.580717 12.592617 41 H 11.227072 9.504563 12.162629 10.585344 11.875638 42 H 9.175514 8.528821 10.292052 9.718068 10.544350 43 H 2.920389 4.323113 4.256625 5.323686 5.300928 44 H 9.611942 8.158335 10.322209 8.977864 10.035301 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359731 3.254420 0.000000 34 H 9.995498 2.607707 1.779207 0.000000 35 H 8.269370 3.059453 4.260705 4.746758 0.000000 36 H 9.998980 2.497796 4.715415 4.528803 1.776171 37 H 9.053531 2.474964 4.853549 4.877972 1.774253 38 H 8.720708 4.034410 2.598004 3.460426 3.488485 39 H 10.545586 4.314897 4.529922 4.582021 3.542635 40 H 13.950592 4.493969 6.149612 4.651046 6.443965 41 H 13.021035 5.801973 6.602777 6.117936 5.556872 42 H 11.815346 4.914414 3.582834 2.547754 6.843737 43 H 6.635424 5.144820 4.667956 5.394806 5.924299 44 H 11.012753 6.969254 4.765678 5.189723 7.119830 45 H 4.581345 6.841908 5.914023 7.086219 6.709211 46 H 4.597525 5.574537 4.499282 6.023885 3.819668 47 H 2.675549 8.954856 7.709798 9.131256 8.201732 48 H 2.676028 8.049928 6.707752 8.356738 6.084910 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163708 4.706426 2.416180 0.000000 40 H 4.939751 6.139084 6.057678 4.950980 0.000000 41 H 4.517946 6.285417 4.772616 2.499322 4.300204 42 H 6.420312 7.186799 4.508975 5.358827 4.694178 43 H 6.815410 5.592009 6.667451 8.346791 9.353491 44 H 7.264909 8.338174 3.664635 4.667074 7.150658 45 H 8.008636 6.741295 7.464033 9.318910 11.187820 46 H 5.527974 4.924969 4.392419 6.023746 9.496640 47 H 9.741272 8.536210 8.827653 10.760012 13.291297 48 H 7.847353 7.205685 6.459283 8.091242 11.925079 41 42 43 44 45 41 H 0.000000 42 H 6.243161 0.000000 43 H 10.485037 7.610278 0.000000 44 H 5.812579 4.167134 9.292787 0.000000 45 H 11.663412 9.204589 2.256696 10.073657 0.000000 46 H 8.488630 7.991781 4.794799 7.426575 4.297770 47 H 13.212226 11.095380 4.704871 11.240377 2.452714 48 H 10.531459 10.134449 6.345757 8.960449 4.959586 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739708 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9796375342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3596 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 814 237. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 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 0.000000592 -0.000003054 -0.000002184 2 9 0.000000392 -0.000002198 -0.000000518 3 9 -0.000000330 0.000001467 0.000000245 4 8 -0.000000317 0.000001511 0.000000634 5 7 0.000000099 -0.000000787 0.000002845 6 7 0.000000046 -0.000000270 -0.000001457 7 7 -0.000000308 0.000000272 0.000004031 8 7 -0.000000151 -0.000000778 0.000005385 9 7 -0.000000425 0.000002199 -0.000000555 10 6 -0.000000078 0.000000095 0.000000234 11 6 0.000000100 -0.000000323 -0.000001548 12 6 0.000000144 -0.000001156 0.000001403 13 6 -0.000000161 0.000000425 0.000000129 14 6 -0.000000117 0.000001056 -0.000002736 15 6 0.000000184 -0.000001106 -0.000001602 16 6 0.000000209 -0.000000670 -0.000000201 17 6 -0.000000258 0.000001978 0.000000697 18 6 0.000000297 -0.000001206 -0.000001602 19 6 0.000000123 -0.000000402 -0.000000043 20 6 -0.000000419 0.000002368 0.000000525 21 6 0.000000472 -0.000002105 0.000003976 22 6 0.000000543 -0.000002800 -0.000001954 23 6 -0.000000208 0.000001155 0.000000230 24 6 0.000000130 -0.000000498 -0.000001419 25 6 0.000000033 0.000000246 0.000004963 26 6 0.000000257 -0.000001398 -0.000001669 27 6 -0.000000186 0.000001095 -0.000000897 28 6 0.000000153 -0.000000744 -0.000001327 29 6 -0.000000436 0.000001810 -0.000000772 30 6 -0.000000240 0.000000880 -0.000000925 31 6 -0.000000000 0.000001717 -0.000000870 32 1 0.000000300 -0.000001292 -0.000001996 33 1 0.000000170 -0.000001450 0.000001412 34 1 0.000000435 -0.000002391 0.000000950 35 1 -0.000000299 0.000001995 -0.000002389 36 1 -0.000000196 0.000001546 -0.000002726 37 1 -0.000000024 0.000000684 -0.000003980 38 1 -0.000000276 0.000001491 0.000001780 39 1 -0.000000558 0.000002901 0.000000782 40 1 0.000000223 -0.000001333 -0.000000384 41 1 -0.000000660 0.000003553 0.000000822 42 1 0.000000386 -0.000002850 0.000003616 43 1 0.000000722 -0.000003758 -0.000002162 44 1 -0.000000393 0.000001289 0.000006049 45 1 0.000000523 -0.000002639 -0.000002063 46 1 -0.000000292 0.000001799 -0.000000706 47 1 0.000000312 -0.000001396 -0.000001678 48 1 -0.000000514 0.000003072 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000048 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= -5.37D-11 DEPred=-1.39D-11 R= 3.86D+00 Trust test= 3.86D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.95868995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42859 0.57141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.424930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716878 2.570084 2 9 0 -3.569142 -1.124037 1.740379 3 9 0 -7.011476 -1.113610 -1.428638 4 8 0 -0.871650 0.275428 -1.264322 5 7 0 -2.122062 2.042589 0.714914 6 7 0 1.547885 -1.021102 0.236556 7 7 0 -1.813696 2.737680 -0.402175 8 7 0 -3.474236 3.765185 0.724575 9 7 0 8.648124 0.957618 -1.666373 10 6 0 -1.559276 -0.214790 -0.140720 11 6 0 -0.888226 -1.566560 0.262687 12 6 0 -1.431726 0.804096 1.016673 13 6 0 -3.037259 -0.461103 -0.474548 14 6 0 -0.806525 -2.523770 -0.929604 15 6 0 0.476514 -1.386718 0.873055 16 6 0 -3.968857 -0.899537 0.467976 17 6 0 -3.518354 -0.256812 -1.770156 18 6 0 2.650205 -0.972067 1.061021 19 6 0 -5.304776 -1.125910 0.179659 20 6 0 -4.850679 -0.470470 -2.111013 21 6 0 -3.113220 2.666955 1.370231 22 6 0 2.403007 -1.318237 2.367227 23 6 0 -5.723124 -0.901923 -1.123822 24 6 0 3.945437 -0.566071 0.496042 25 6 0 -2.654851 3.758618 -0.352632 26 6 0 5.122853 -0.581281 1.259896 27 6 0 4.015298 -0.150082 -0.842144 28 6 0 6.332353 -0.190482 0.709794 29 6 0 5.219910 0.242447 -1.403868 30 6 0 6.388323 0.225280 -0.629183 31 6 0 7.633870 0.628846 -1.201107 32 1 0 -1.530542 -2.010853 1.029105 33 1 0 -0.372754 1.027414 1.169501 34 1 0 -1.852048 0.410586 1.942021 35 1 0 -0.151252 -2.114475 -1.699828 36 1 0 -1.797565 -2.688157 -1.360235 37 1 0 -0.407134 -3.489000 -0.607501 38 1 0 -1.065082 1.231397 -1.326235 39 1 0 -2.813442 0.072251 -2.525212 40 1 0 -5.990430 -1.464569 0.947126 41 1 0 -5.210737 -0.308491 -3.120713 42 1 0 -3.527641 2.296592 2.297578 43 1 0 3.086168 -1.357581 3.203590 44 1 0 -2.668023 4.520415 -1.120122 45 1 0 5.101858 -0.905986 2.294883 46 1 0 3.106808 -0.138549 -1.433608 47 1 0 7.236290 -0.207076 1.309218 48 1 0 5.262402 0.563595 -2.439255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615402 4.273546 6.297133 0.000000 5 N 5.081772 3.629483 6.201837 2.933217 0.000000 6 N 2.562413 5.334421 8.720326 3.128542 4.804533 7 N 5.937198 4.752367 6.550037 2.773703 1.351343 8 N 7.162660 4.994534 6.399300 4.786185 2.189932 9 N 9.353058 12.853048 15.797771 9.552650 11.083528 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840940 12 C 3.678130 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089024 6.382711 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024674 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258187 9.978303 4.400788 5.655306 19 C 6.536403 2.334154 2.345122 4.868412 4.522782 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965122 3.836209 6.109234 4.205343 1.342262 22 C 1.712383 6.008096 10.152978 5.143083 5.873802 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637317 11.138139 5.197243 6.608144 25 C 7.079324 5.390450 6.623940 4.017909 2.090042 26 C 4.703975 8.722170 12.439997 6.560465 7.724668 27 C 4.975926 8.071044 11.084318 4.923571 6.700703 28 C 6.078850 9.998662 13.545583 7.484108 8.744357 29 C 6.293703 9.434035 12.306352 6.093248 7.850752 30 C 6.767359 10.324078 13.490232 7.287875 8.805445 31 C 8.192127 11.714624 14.750392 8.513094 10.042311 32 H 2.768076 2.334147 6.073399 3.304698 4.108407 33 H 3.279254 3.895067 7.443584 2.595742 2.072995 34 H 3.419298 2.311739 6.348560 3.355605 2.059645 35 H 4.382079 4.949542 6.938152 2.533826 5.195792 36 H 4.783435 3.898560 5.446902 3.106342 5.176052 37 H 3.817930 4.593897 7.066405 3.849430 5.940391 38 H 5.212333 4.606790 6.392899 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854692 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457063 42 H 5.872056 3.465963 6.136063 4.881242 2.131899 43 H 2.446991 6.818261 11.112132 6.188157 6.699278 44 H 8.012791 6.391739 7.120604 4.611687 3.131302 45 H 4.435236 8.691448 12.674406 7.053118 7.960868 46 H 4.906615 7.457459 10.165158 4.003519 6.059257 47 H 6.777927 10.852838 14.536729 8.520247 9.643285 48 H 7.117243 9.915322 12.429096 6.252208 8.164956 6 7 8 9 10 6 N 0.000000 7 N 5.082976 0.000000 8 N 6.954740 2.254490 0.000000 9 N 7.612480 10.687211 12.670859 0.000000 10 C 3.232170 2.974923 4.500668 10.387163 0.000000 11 C 2.496566 4.452529 5.943761 10.051602 1.562155 12 C 3.580225 2.428534 3.609047 10.431954 1.547241 13 C 4.673629 3.425574 4.414789 11.831372 1.535104 14 C 3.026745 5.382883 7.028794 10.102142 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522932 4.316391 4.697885 12.930300 2.577881 17 C 5.502527 3.707319 4.733085 12.227379 2.548493 18 C 1.377410 5.985781 7.750067 6.865667 4.442677 19 C 6.853699 5.239609 5.250774 14.227872 3.868017 20 C 6.837828 4.736625 5.279766 13.581414 3.844575 21 C 6.050859 2.198907 1.324127 12.266703 3.605853 22 C 2.315013 6.473070 7.942385 7.775019 4.817373 23 C 7.398135 5.389908 5.500542 14.501207 4.333159 24 C 2.454107 6.699939 8.594391 5.395639 5.552543 25 C 6.391858 1.323749 1.353444 11.718735 4.127126 26 C 3.744472 7.867255 9.648227 4.833093 6.837170 27 C 2.830264 6.519962 8.595176 4.834193 5.618902 28 C 4.879039 8.727469 10.574342 3.510996 7.937366 29 C 4.215604 7.530019 9.619154 3.511841 6.911004 30 C 5.072752 8.581188 10.565683 2.592061 7.974747 31 C 6.467489 9.712979 11.701918 1.163303 9.292474 32 H 3.329333 4.967625 6.101910 10.939957 2.143632 33 H 2.958996 2.733403 4.160834 9.456388 2.160460 34 H 4.064220 3.303346 3.920078 11.116355 2.194224 35 H 2.798591 5.290655 7.175678 9.320294 2.832340 36 H 4.064585 5.509796 6.985935 11.067873 2.767950 37 H 3.259609 6.386871 7.987788 10.143535 3.502252 38 H 3.787303 1.919166 4.053385 9.723014 1.934201 39 H 5.276737 3.551237 4.963419 11.527747 2.709451 40 H 7.584706 6.076563 5.807848 15.066009 4.730802 41 H 7.580108 5.311261 5.864855 13.992361 4.714054 42 H 6.404363 3.228132 2.152663 12.874587 4.015819 43 H 3.358992 7.333578 8.684881 7.746743 5.836997 44 H 7.093860 2.103204 2.150176 11.876324 4.960919 45 H 4.108611 8.268936 9.891163 5.633876 7.126052 46 H 2.449202 5.792055 7.950285 5.653489 4.842491 47 H 5.845614 9.669680 11.438358 3.493412 8.914279 48 H 4.844467 7.677727 9.827962 3.495098 7.240472 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451840 5.913231 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839291 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174395 21 C 4.909166 2.534299 3.632317 6.128108 5.437429 22 C 3.914456 4.586226 6.197326 4.756417 2.438979 23 C 5.073498 5.090021 2.798169 5.180835 6.531313 24 C 4.941632 5.573356 7.050610 5.333498 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172380 6.703800 8.343271 6.612466 4.731474 27 C 5.222222 5.834014 7.068976 5.375130 4.122398 28 C 7.364120 7.833536 9.448044 7.687356 5.979004 29 C 6.584773 7.100614 8.339032 6.647917 5.508027 30 C 7.546806 8.012305 9.451805 7.708006 6.309100 31 C 8.921245 9.334574 10.751226 9.014042 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829199 4.236719 3.129726 35 H 2.166750 4.187725 3.544571 1.090940 2.746534 36 H 2.172269 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784897 3.750722 39 H 3.763580 3.871651 2.130677 3.648699 4.949809 40 H 5.148917 5.092491 3.427728 5.613991 6.467836 41 H 5.631539 5.712857 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940817 6.407423 5.623992 43 H 4.948575 5.465054 7.199217 5.796236 3.498934 44 H 6.490847 4.461541 5.036727 7.288484 6.982483 45 H 6.359818 6.873567 8.608884 6.922683 4.862768 46 H 4.569128 5.243162 6.226829 4.610583 3.714441 47 H 8.303685 8.731698 10.430348 8.664080 6.875782 48 H 7.047572 7.537415 8.590369 6.974435 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824828 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777042 4.309824 6.823135 4.539406 4.998126 22 C 6.662065 7.301170 1.373723 8.014510 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921366 7.806374 1.470258 9.272538 9.174831 25 C 4.909014 4.344962 7.247166 5.582477 5.079247 26 C 9.131682 9.162803 2.511225 10.497571 10.528373 27 C 8.125566 7.591345 2.482171 9.426564 8.962043 28 C 10.328415 10.158296 3.780535 11.686695 11.536704 29 C 9.446765 8.760176 3.762194 10.730749 10.120527 30 C 10.475693 9.983811 4.273634 11.798665 11.357598 31 C 11.821381 11.201799 5.702372 13.129898 12.565841 32 H 2.737748 3.855375 4.307987 3.968567 4.822491 33 H 4.139715 4.492842 3.626014 5.471877 5.749543 34 H 2.893114 4.123379 4.791469 4.169900 5.118118 35 H 4.555168 3.846197 4.095796 5.573917 4.995642 36 H 3.355001 3.006757 5.346972 4.136716 3.847506 37 H 4.532973 4.634490 4.297237 5.494608 5.578276 38 H 4.023927 2.903512 4.935342 5.079333 4.224095 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709091 4.802751 7.097816 4.399694 5.370544 43 H 7.580684 8.340837 2.220199 8.922207 9.592993 44 H 5.795697 4.895662 7.950364 6.365759 5.536676 45 H 9.252865 9.552697 2.745429 10.621703 10.892868 46 H 7.366150 6.634759 2.669534 8.621616 7.993163 47 H 11.257998 11.186930 4.656070 12.625312 12.564322 48 H 9.788201 8.844345 4.629661 11.017186 10.171108 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076296 8.854080 0.000000 24 C 7.812894 2.538933 9.809069 0.000000 25 C 2.090476 7.665117 5.632910 7.936434 0.000000 26 C 8.854159 3.027681 11.109462 1.403571 9.051390 27 C 7.977849 3.776788 9.771462 1.403093 7.746512 28 C 9.890399 4.411200 12.214860 2.425722 9.873904 29 C 9.111253 4.959016 11.006271 2.426446 8.687946 30 C 10.011931 5.219546 12.173840 2.803580 9.712876 31 C 11.236797 6.624656 13.444645 4.232337 10.787639 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826418 6.132547 4.651829 3.870960 34 H 2.647396 4.612496 5.109530 6.054383 4.137541 35 H 6.407854 4.868180 5.731302 4.899210 6.525041 36 H 6.153343 5.780611 4.319321 6.397741 6.581118 37 H 7.009288 4.632290 5.934586 5.357816 7.592441 38 H 3.677857 5.671855 5.127317 5.626445 3.140400 39 H 4.690078 7.285654 3.373301 7.430873 4.281887 40 H 5.052410 8.513982 2.162603 9.986603 6.332231 41 H 5.781128 9.439607 2.145292 9.847984 5.544024 42 H 1.081150 6.945821 5.172680 8.202882 3.150063 43 H 7.615151 1.080629 9.825362 2.948838 8.472397 44 H 3.136140 8.483325 6.223777 8.498363 1.081456 45 H 9.006021 2.731114 11.351995 2.165335 9.430504 46 H 7.377067 4.041454 8.868281 2.147004 7.039399 47 H 10.741329 5.070965 13.204124 3.408790 10.785321 48 H 9.438610 5.900822 11.160640 3.409767 8.788917 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141692 8.077180 7.520993 8.393964 33 H 5.726933 4.968723 6.830304 6.206149 7.042076 34 H 7.078019 6.518564 8.298439 7.825333 8.634185 35 H 6.239137 4.685573 7.179496 5.872994 7.027572 36 H 7.693907 6.363931 8.753227 7.604953 8.719594 37 H 6.520948 5.546290 7.618148 6.798641 7.744325 38 H 6.947259 5.287068 7.803153 6.362796 7.553237 39 H 8.816968 7.036607 9.704630 8.113022 9.396319 40 H 11.152717 10.249095 12.390747 11.580708 12.592611 41 H 11.227076 9.504562 12.162633 10.585343 11.875640 42 H 9.175510 8.528775 10.292040 9.718017 10.544316 43 H 2.920390 4.323112 4.256625 5.323684 5.300926 44 H 9.611947 8.158283 10.322204 8.977806 10.035268 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359704 3.254421 0.000000 34 H 9.995475 2.607709 1.779207 0.000000 35 H 8.269380 3.059453 4.260702 4.746757 0.000000 36 H 9.998989 2.497797 4.715414 4.528805 1.776171 37 H 9.053549 2.474964 4.853547 4.877972 1.774253 38 H 8.720692 4.034410 2.598004 3.460426 3.488483 39 H 10.545585 4.314895 4.529923 4.582021 3.542638 40 H 13.950585 4.493967 6.149612 4.651046 6.443970 41 H 13.021037 5.801970 6.602777 6.117936 5.556877 42 H 11.815308 4.914419 3.582832 2.547755 6.843740 43 H 6.635422 5.144820 4.667961 5.394808 5.924296 44 H 11.012713 6.969254 4.765678 5.189724 7.119828 45 H 4.581346 6.841905 5.914042 7.086232 6.709197 46 H 4.597525 5.574540 4.499222 6.023842 3.819700 47 H 2.675549 8.954855 7.709801 9.131256 8.201726 48 H 2.676028 8.049931 6.707699 8.356697 6.084937 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163705 4.706426 2.416180 0.000000 40 H 4.939757 6.139087 6.057678 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420319 7.186803 4.508976 5.358831 4.694186 43 H 6.815408 5.592005 6.667458 8.346795 9.353487 44 H 7.264906 8.338173 3.664633 4.667074 7.150660 45 H 8.008624 6.741275 7.464050 9.318918 11.187820 46 H 5.527998 4.925014 4.392374 6.023736 9.496630 47 H 9.741267 8.536203 8.827661 10.760018 13.291295 48 H 7.847376 7.205726 6.459243 8.091233 11.925068 41 42 43 44 45 41 H 0.000000 42 H 6.243169 0.000000 43 H 10.485039 7.610277 0.000000 44 H 5.812581 4.167134 9.292795 0.000000 45 H 11.663417 9.204606 2.256700 10.073685 0.000000 46 H 8.488626 7.991719 4.794796 7.426499 4.297770 47 H 13.212232 11.095379 4.704872 11.240386 2.452715 48 H 10.531456 10.134383 6.345755 8.960366 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800176275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1347 324. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000597 -0.000003102 -0.000002053 2 9 0.000000399 -0.000002220 -0.000000444 3 9 -0.000000224 0.000001488 0.000000265 4 8 -0.000000264 0.000001426 0.000000605 5 7 0.000000078 -0.000000927 0.000002952 6 7 0.000000046 -0.000000310 -0.000001434 7 7 -0.000000100 0.000000491 0.000003714 8 7 0.000000081 -0.000001062 0.000005363 9 7 -0.000000395 0.000002202 -0.000000564 10 6 0.000000030 0.000000115 0.000000176 11 6 0.000000148 -0.000000413 -0.000001584 12 6 0.000000214 -0.000001342 0.000001354 13 6 -0.000000039 0.000000472 0.000000206 14 6 -0.000000129 0.000001070 -0.000002750 15 6 0.000000247 -0.000000962 -0.000001695 16 6 0.000000105 -0.000000700 -0.000000102 17 6 -0.000000423 0.000001994 0.000000463 18 6 0.000000289 -0.000001202 -0.000001610 19 6 0.000000000 -0.000000394 -0.000000185 20 6 -0.000000420 0.000002350 0.000000594 21 6 0.000000110 -0.000001639 0.000003977 22 6 0.000000518 -0.000002763 -0.000001981 23 6 -0.000000214 0.000001144 0.000000263 24 6 0.000000124 -0.000000514 -0.000001394 25 6 -0.000000203 0.000000255 0.000005195 26 6 0.000000253 -0.000001377 -0.000001690 27 6 -0.000000169 0.000001087 -0.000000899 28 6 0.000000136 -0.000000688 -0.000001466 29 6 -0.000000296 0.000001801 -0.000000695 30 6 -0.000000129 0.000000911 -0.000000968 31 6 -0.000000252 0.000001640 -0.000000771 32 1 0.000000276 -0.000001317 -0.000001961 33 1 0.000000238 -0.000001433 0.000001414 34 1 0.000000388 -0.000002394 0.000000987 35 1 -0.000000301 0.000001999 -0.000002379 36 1 -0.000000216 0.000001543 -0.000002729 37 1 -0.000000027 0.000000685 -0.000003977 38 1 -0.000000343 0.000001540 0.000001822 39 1 -0.000000519 0.000002919 0.000000788 40 1 0.000000262 -0.000001328 -0.000000374 41 1 -0.000000644 0.000003552 0.000000846 42 1 0.000000431 -0.000002864 0.000003580 43 1 0.000000724 -0.000003772 -0.000002167 44 1 -0.000000366 0.000001228 0.000006083 45 1 0.000000509 -0.000002610 -0.000002048 46 1 -0.000000299 0.000001765 -0.000000725 47 1 0.000000288 -0.000001370 -0.000001666 48 1 -0.000000523 0.000003028 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001649 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 0.000000024 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 3.14D-11 DEPred=-1.42D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-8.89809325D-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: 0.67317 0.32683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 0.00000 -0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 -0.00000 0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 -0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 -0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 0.00000 0.00000 0.00000 0.00000 2.14853 A28 2.10570 -0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 -0.00000 -0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 -0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 -0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A38 2.19277 -0.00000 -0.00000 -0.00000 -0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 A41 2.15844 -0.00000 0.00000 0.00000 0.00000 2.15844 A42 2.13453 -0.00000 -0.00000 -0.00000 -0.00000 2.13453 A43 2.05598 -0.00000 -0.00000 0.00000 -0.00000 2.05598 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00002 0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A47 2.20619 0.00000 0.00000 0.00000 0.00000 2.20619 A48 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 A49 2.11058 -0.00000 -0.00000 -0.00000 -0.00000 2.11058 A50 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 A51 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 A52 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A53 2.09519 -0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92737 -0.00000 0.00000 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2.07346 0.00000 -0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A76 2.09893 0.00000 -0.00000 0.00000 -0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A79 2.09984 0.00000 -0.00000 0.00000 -0.00000 2.09984 A80 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 -0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A84 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.12037 0.00000 0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D5 -2.80169 0.00000 -0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00574 D25 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D27 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D30 -0.92028 -0.00000 -0.00000 -0.00000 -0.00000 -0.92028 D31 1.24953 0.00000 -0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 -0.00000 -0.00000 -0.00000 -0.00000 -2.98550 D33 -2.99048 -0.00000 -0.00000 -0.00000 -0.00000 -2.99049 D34 -0.82067 -0.00000 -0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 -0.00000 -0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 -0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 0.00000 -0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 -0.00000 -0.00000 -0.00000 -0.00000 -0.88933 D39 1.15858 0.00000 0.00000 0.00000 0.00000 1.15858 D40 -0.92604 -0.00000 0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 -0.00000 0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 0.00000 0.00000 0.00000 0.00000 -3.07387 D43 1.12470 -0.00000 0.00000 0.00000 0.00000 1.12470 D44 -0.97528 0.00000 0.00000 0.00000 0.00000 -0.97528 D45 -0.96779 0.00000 0.00000 0.00000 0.00000 -0.96779 D46 -3.05241 -0.00000 0.00000 0.00000 0.00000 -3.05241 D47 1.13080 0.00000 0.00000 0.00000 0.00000 1.13080 D48 -3.09718 0.00000 -0.00000 -0.00000 -0.00000 -3.09718 D49 0.04999 -0.00000 -0.00000 -0.00000 -0.00000 0.04999 D50 1.12594 -0.00000 -0.00000 -0.00000 -0.00000 1.12594 D51 -2.01007 -0.00000 -0.00000 -0.00000 -0.00000 -2.01007 D52 -0.98670 0.00000 -0.00000 -0.00000 -0.00000 -0.98670 D53 2.16047 0.00000 -0.00000 -0.00000 -0.00000 2.16047 D54 1.12735 -0.00000 -0.00000 -0.00000 -0.00000 1.12735 D55 -0.97559 -0.00000 -0.00000 -0.00000 -0.00000 -0.97559 D56 -3.06400 -0.00000 -0.00000 -0.00000 -0.00000 -3.06400 D57 -1.07174 0.00000 -0.00000 -0.00000 -0.00000 -1.07174 D58 3.10850 0.00000 -0.00000 -0.00000 -0.00000 3.10850 D59 1.02009 0.00000 -0.00000 -0.00000 -0.00000 1.02009 D60 -3.11786 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D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D80 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D81 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D83 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D84 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D85 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D86 -3.13770 -0.00000 -0.00000 -0.00000 -0.00000 -3.13770 D87 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D88 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D89 -3.06622 -0.00000 -0.00001 0.00000 -0.00001 -3.06623 D90 0.07592 -0.00000 -0.00001 0.00000 -0.00001 0.07591 D91 0.07841 -0.00000 -0.00001 0.00000 -0.00001 0.07840 D92 -3.06263 -0.00000 -0.00001 0.00000 -0.00001 -3.06264 D93 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D94 0.00169 0.00000 -0.00000 -0.00000 -0.00000 0.00169 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 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D114 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 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 0.000012 0.000004 NO Predicted change in Energy=-3.315231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716864 2.570086 2 9 0 -3.569145 -1.124043 1.740375 3 9 0 -7.011472 -1.113615 -1.428649 4 8 0 -0.871650 0.275437 -1.264316 5 7 0 -2.122070 2.042590 0.714923 6 7 0 1.547887 -1.021100 0.236555 7 7 0 -1.813702 2.737685 -0.402163 8 7 0 -3.474251 3.765180 0.724584 9 7 0 8.648130 0.957595 -1.666382 10 6 0 -1.559276 -0.214786 -0.140717 11 6 0 -0.888224 -1.566556 0.262687 12 6 0 -1.431731 0.804097 1.016679 13 6 0 -3.037258 -0.461101 -0.474548 14 6 0 -0.806522 -2.523763 -0.929605 15 6 0 0.476515 -1.386711 0.873056 16 6 0 -3.968857 -0.899540 0.467972 17 6 0 -3.518351 -0.256808 -1.770157 18 6 0 2.650207 -0.972062 1.061021 19 6 0 -5.304775 -1.125916 0.179652 20 6 0 -4.850674 -0.470468 -2.111017 21 6 0 -3.113234 2.666949 1.370238 22 6 0 2.403008 -1.318226 2.367229 23 6 0 -5.723121 -0.901925 -1.123829 24 6 0 3.945440 -0.566071 0.496041 25 6 0 -2.654862 3.758620 -0.352620 26 6 0 5.122854 -0.581269 1.259897 27 6 0 4.015304 -0.150099 -0.842150 28 6 0 6.332355 -0.190476 0.709793 29 6 0 5.219917 0.242425 -1.403876 30 6 0 6.388328 0.225268 -0.629189 31 6 0 7.633876 0.628828 -1.201114 32 1 0 -1.530540 -2.010851 1.029105 33 1 0 -0.372760 1.027418 1.169510 34 1 0 -1.852054 0.410583 1.942025 35 1 0 -0.151250 -2.114465 -1.699829 36 1 0 -1.797561 -2.688152 -1.360236 37 1 0 -0.407127 -3.488993 -0.607505 38 1 0 -1.065083 1.231406 -1.326227 39 1 0 -2.813438 0.072260 -2.525210 40 1 0 -5.990430 -1.464579 0.947117 41 1 0 -5.210731 -0.308486 -3.120718 42 1 0 -3.527656 2.296581 2.297582 43 1 0 3.086169 -1.357567 3.203592 44 1 0 -2.668034 4.520419 -1.120107 45 1 0 5.101857 -0.905960 2.294889 46 1 0 3.106816 -0.138574 -1.433617 47 1 0 7.236290 -0.207062 1.309220 48 1 0 5.262411 0.563560 -2.439267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437962 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081765 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334425 8.720326 3.128543 4.804541 7 N 5.937190 4.752368 6.550038 2.773704 1.351343 8 N 7.162654 4.994532 6.399296 4.786185 2.189932 9 N 9.353058 12.853055 15.797771 9.552655 11.083549 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678124 2.968165 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089022 6.382708 2.819893 5.028590 15 C 1.750356 4.145914 7.838519 3.024673 4.305550 16 C 5.230221 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538211 6.258192 9.978303 4.400787 5.655311 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836207 6.109230 4.205342 1.342262 22 C 1.712383 6.008100 10.152979 5.143079 5.873800 23 C 7.497425 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637322 11.138139 5.197244 6.608154 25 C 7.079317 5.390449 6.623938 4.017910 2.090042 26 C 4.703975 8.722174 12.439997 6.560463 7.724672 27 C 4.975926 8.071051 11.084319 4.923578 6.700725 28 C 6.078850 9.998667 13.545583 7.484107 8.744365 29 C 6.293703 9.434043 12.306353 6.093254 7.850776 30 C 6.767359 10.324085 13.490232 7.287879 8.805462 31 C 8.192128 11.714631 14.750392 8.513098 10.042330 32 H 2.768077 2.334148 6.073401 3.304698 4.108406 33 H 3.279246 3.895068 7.443584 2.595742 2.072996 34 H 3.419293 2.311740 6.348560 3.355605 2.059644 35 H 4.382082 4.949540 6.938147 2.533827 5.195793 36 H 4.783438 3.898556 5.446899 3.106345 5.176052 37 H 3.817936 4.593896 7.066404 3.849431 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937728 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755504 5.457062 42 H 5.872050 3.465959 6.136058 4.881241 2.131899 43 H 2.446991 6.818265 11.112134 6.188152 6.699276 44 H 8.012783 6.391738 7.120603 4.611688 3.131301 45 H 4.435236 8.691451 12.674406 7.053114 7.960864 46 H 4.906616 7.457468 10.165159 4.003530 6.059286 47 H 6.777927 10.852842 14.536729 8.520246 9.643290 48 H 7.117243 9.915331 12.429097 6.252218 8.164987 6 7 8 9 10 6 N 0.000000 7 N 5.082982 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687232 12.670887 0.000000 10 C 3.232173 2.974924 4.500667 10.387169 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580232 2.428534 3.609047 10.431969 1.547241 13 C 4.673630 3.425575 4.414786 11.831377 1.535104 14 C 3.026742 5.382885 7.028793 10.102135 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522934 4.316391 4.697882 12.930305 2.577881 17 C 5.502527 3.707320 4.733082 12.227380 2.548493 18 C 1.377410 5.985785 7.750073 6.865667 4.442679 19 C 6.853700 5.239610 5.250770 14.227875 3.868017 20 C 6.837827 4.736626 5.279763 13.581414 3.844575 21 C 6.050867 2.198907 1.324127 12.266729 3.605852 22 C 2.315013 6.473067 7.942384 7.775020 4.817371 23 C 7.398135 5.389909 5.500538 14.501208 4.333159 24 C 2.454107 6.699947 8.594404 5.395640 5.552546 25 C 6.391866 1.323749 1.353444 11.718761 4.127126 26 C 3.744472 7.867256 9.648233 4.833093 6.837170 27 C 2.830264 6.519984 8.595202 4.834194 5.618909 28 C 4.879039 8.727475 10.574353 3.510996 7.937368 29 C 4.215603 7.530043 9.619184 3.511841 6.911011 30 C 5.072752 8.581205 10.565705 2.592061 7.974752 31 C 6.467489 9.712998 11.701944 1.163303 9.292479 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959006 2.733402 4.160835 9.456406 2.160460 34 H 4.064227 3.303346 3.920077 11.116371 2.194224 35 H 2.798588 5.290657 7.175677 9.320287 2.832340 36 H 4.064583 5.509798 6.985933 11.067867 2.767950 37 H 3.259604 6.386872 7.987787 10.143523 3.502252 38 H 3.787305 1.919167 4.053385 9.723024 1.934201 39 H 5.276736 3.551238 4.963416 11.527747 2.709451 40 H 7.584708 6.076564 5.807844 15.066013 4.730802 41 H 7.580107 5.311262 5.864850 13.992359 4.714054 42 H 6.404372 3.228132 2.152663 12.874614 4.015817 43 H 3.358992 7.333573 8.684879 7.746743 5.836995 44 H 7.093867 2.103204 2.150176 11.876351 4.960919 45 H 4.108612 8.268930 9.891159 5.633876 7.126050 46 H 2.449201 5.792086 7.950318 5.653489 4.842501 47 H 5.845614 9.669681 11.438365 3.493412 8.914279 48 H 4.844467 7.677760 9.828000 3.495098 7.240482 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451845 5.913232 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839289 5.828563 20 C 4.747304 4.805848 2.442662 4.686889 6.174394 21 C 4.909165 2.534299 3.632315 6.128107 5.437431 22 C 3.914456 4.586225 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180833 6.531313 24 C 4.941632 5.573364 7.050612 5.333495 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172380 6.703804 8.343271 6.612466 4.731474 27 C 5.222222 5.834031 7.068980 5.375121 4.122398 28 C 7.364119 7.833542 9.448045 7.687354 5.979004 29 C 6.584772 7.100632 8.339037 6.647909 5.508027 30 C 7.546806 8.012318 9.451808 7.708001 6.309100 31 C 8.921244 9.334589 10.751230 9.014036 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576271 34 H 2.767350 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187726 3.544569 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750721 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631540 5.712857 3.427753 5.394950 7.032608 42 H 5.102081 2.874217 3.940813 6.407420 5.623994 43 H 4.948575 5.465053 7.199217 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359818 6.873564 8.608883 6.922686 4.862768 46 H 4.569127 5.243185 6.226835 4.610571 3.714440 47 H 8.303685 8.731702 10.430348 8.664079 6.875782 48 H 7.047571 7.537437 8.590376 6.974423 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777039 4.309821 6.823142 4.539402 4.998122 22 C 6.662067 7.301169 1.373723 8.014512 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806374 1.470258 9.272541 9.174831 25 C 4.909013 4.344961 7.247171 5.582476 5.079246 26 C 9.131684 9.162802 2.511225 10.497572 10.528372 27 C 8.125571 7.591346 2.482171 9.426567 8.962044 28 C 10.328418 10.158295 3.780535 11.686698 11.536703 29 C 9.446770 8.760178 3.762194 10.730753 10.120527 30 C 10.475697 9.983812 4.273634 11.798668 11.357598 31 C 11.821386 11.201800 5.702373 13.129902 12.565841 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626020 5.471877 5.749543 34 H 2.893114 4.123379 4.791475 4.169901 5.118118 35 H 4.555166 3.846194 4.095795 5.573913 4.995638 36 H 3.354997 3.006757 5.346971 4.136712 3.847505 37 H 4.532972 4.634490 4.297234 5.494607 5.578275 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655412 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709086 4.802747 7.097824 4.399689 5.370539 43 H 7.580686 8.340835 2.220199 8.922209 9.592992 44 H 5.795696 4.895661 7.950368 6.365758 5.536676 45 H 9.252865 9.552695 2.745429 10.621704 10.892866 46 H 7.366156 6.634763 2.669534 8.621621 7.993164 47 H 11.258000 11.186928 4.656070 12.625314 12.564320 48 H 9.788208 8.844348 4.629661 11.017191 10.171109 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076293 8.854081 0.000000 24 C 7.812907 2.538933 9.809069 0.000000 25 C 2.090476 7.665115 5.632908 7.936445 0.000000 26 C 8.854165 3.027681 11.109462 1.403571 9.051393 27 C 7.977873 3.776789 9.771463 1.403093 7.746537 28 C 9.890410 4.411199 12.214861 2.425722 9.873912 29 C 9.111280 4.959016 11.006272 2.426446 8.687975 30 C 10.011952 5.219547 12.173841 2.803580 9.712896 31 C 11.236821 6.624656 13.444647 4.232337 10.787662 32 H 4.950062 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826416 6.132547 4.651840 3.870960 34 H 2.647395 4.612497 5.109530 6.054392 4.137541 35 H 6.407853 4.868181 5.731298 4.899207 6.525042 36 H 6.153340 5.780612 4.319318 6.397739 6.581119 37 H 7.009287 4.632292 5.934585 5.357810 7.592442 38 H 3.677856 5.671851 5.127317 5.626449 3.140401 39 H 4.690075 7.285651 3.373301 7.430872 4.281886 40 H 5.052407 8.513985 2.162603 9.986606 6.332230 41 H 5.781124 9.439606 2.145292 9.847983 5.544023 42 H 1.081150 6.945823 5.172675 8.202895 3.150063 43 H 7.615150 1.080629 9.825363 2.948838 8.472393 44 H 3.136140 8.483322 6.223776 8.498373 1.081456 45 H 9.006019 2.731113 11.351995 2.165335 9.430498 46 H 7.377098 4.041455 8.868283 2.147004 7.039432 47 H 10.741337 5.070965 13.204124 3.408790 10.785325 48 H 9.438644 5.900823 11.160642 3.409767 8.788954 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141691 8.077180 7.520991 8.393964 33 H 5.726938 4.968745 6.830312 6.206171 7.042092 34 H 7.078023 6.518580 8.298447 7.825350 8.634198 35 H 6.239138 4.685564 7.179494 5.872985 7.027567 36 H 7.693907 6.363924 8.753225 7.604945 8.719589 37 H 6.520947 5.546275 7.618144 6.798626 7.744315 38 H 6.947258 5.287080 7.803154 6.362809 7.553245 39 H 8.816965 7.036608 9.704628 8.113023 9.396318 40 H 11.152719 10.249099 12.390750 11.580713 12.592615 41 H 11.227074 9.504561 12.162630 10.585342 11.875638 42 H 9.175519 8.528799 10.292053 9.718044 10.544338 43 H 2.920389 4.323112 4.256625 5.323685 5.300927 44 H 9.611950 8.158309 10.322212 8.977835 10.035288 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359721 3.254420 0.000000 34 H 9.995490 2.607708 1.779207 0.000000 35 H 8.269374 3.059453 4.260704 4.746758 0.000000 36 H 9.998984 2.497796 4.715415 4.528804 1.776171 37 H 9.053538 2.474964 4.853548 4.877972 1.774253 38 H 8.720702 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314897 4.529922 4.582021 3.542636 40 H 13.950589 4.493969 6.149612 4.651046 6.443966 41 H 13.021035 5.801972 6.602777 6.117936 5.556873 42 H 11.815332 4.914416 3.582833 2.547754 6.843738 43 H 6.635423 5.144820 4.667958 5.394808 5.924298 44 H 11.012737 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841906 5.914039 7.086231 6.709201 46 H 4.597525 5.574539 4.499250 6.023863 3.819686 47 H 2.675550 8.954855 7.709806 9.131261 8.201726 48 H 2.676028 8.049930 6.707726 8.356718 6.084924 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819920 0.000000 39 H 3.163708 4.706426 2.416180 0.000000 40 H 4.939753 6.139085 6.057678 4.950980 0.000000 41 H 4.517946 6.285417 4.772616 2.499322 4.300204 42 H 6.420314 7.186800 4.508975 5.358828 4.694181 43 H 6.815409 5.592008 6.667453 8.346792 9.353490 44 H 7.264908 8.338174 3.664634 4.667074 7.150659 45 H 8.008627 6.741279 7.464044 9.318914 11.187822 46 H 5.527988 4.924994 4.392393 6.023739 9.496634 47 H 9.741267 8.536202 8.827660 10.760015 13.291298 48 H 7.847366 7.205706 6.459262 8.091236 11.925073 41 42 43 44 45 41 H 0.000000 42 H 6.243164 0.000000 43 H 10.485038 7.610278 0.000000 44 H 5.812580 4.167134 9.292790 0.000000 45 H 11.663414 9.204606 2.256698 10.073678 0.000000 46 H 8.488625 7.991748 4.794797 7.426533 4.297770 47 H 13.212229 11.095388 4.704871 11.240389 2.452715 48 H 10.531455 10.134416 6.345756 8.960406 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797723874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2850 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3310 2882. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003071 -0.000002128 2 9 0.000000408 -0.000002202 -0.000000495 3 9 -0.000000275 0.000001479 0.000000257 4 8 -0.000000268 0.000001484 0.000000616 5 7 0.000000114 -0.000000909 0.000002951 6 7 0.000000056 -0.000000234 -0.000001451 7 7 -0.000000222 0.000000366 0.000003809 8 7 0.000000007 -0.000000945 0.000005362 9 7 -0.000000348 0.000002229 -0.000000587 10 6 -0.000000039 0.000000089 0.000000196 11 6 0.000000099 -0.000000344 -0.000001570 12 6 0.000000176 -0.000001270 0.000001387 13 6 -0.000000103 0.000000447 0.000000186 14 6 -0.000000119 0.000001063 -0.000002740 15 6 0.000000221 -0.000001092 -0.000001636 16 6 0.000000141 -0.000000699 -0.000000135 17 6 -0.000000350 0.000001983 0.000000567 18 6 0.000000262 -0.000001231 -0.000001601 19 6 0.000000082 -0.000000391 -0.000000103 20 6 -0.000000426 0.000002359 0.000000561 21 6 0.000000262 -0.000001825 0.000003968 22 6 0.000000536 -0.000002794 -0.000001962 23 6 -0.000000219 0.000001155 0.000000231 24 6 0.000000125 -0.000000502 -0.000001411 25 6 -0.000000115 0.000000304 0.000005099 26 6 0.000000324 -0.000001383 -0.000001665 27 6 -0.000000150 0.000001113 -0.000000952 28 6 0.000000176 -0.000000665 -0.000001544 29 6 -0.000000221 0.000001807 -0.000000662 30 6 -0.000000091 0.000000931 -0.000000996 31 6 -0.000000444 0.000001570 -0.000000673 32 1 0.000000275 -0.000001294 -0.000001977 33 1 0.000000210 -0.000001435 0.000001411 34 1 0.000000407 -0.000002399 0.000000982 35 1 -0.000000297 0.000001999 -0.000002387 36 1 -0.000000206 0.000001549 -0.000002724 37 1 -0.000000026 0.000000688 -0.000003974 38 1 -0.000000298 0.000001520 0.000001795 39 1 -0.000000539 0.000002901 0.000000785 40 1 0.000000238 -0.000001327 -0.000000379 41 1 -0.000000650 0.000003551 0.000000833 42 1 0.000000418 -0.000002863 0.000003598 43 1 0.000000720 -0.000003764 -0.000002166 44 1 -0.000000375 0.000001246 0.000006068 45 1 0.000000510 -0.000002629 -0.000002047 46 1 -0.000000305 0.000001778 -0.000000713 47 1 0.000000265 -0.000001386 -0.000001671 48 1 -0.000000541 0.000003041 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001649 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 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.55D-11 DEPred=-3.32D-12 R= 4.66D+00 Trust test= 4.66D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.03777289D-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= 5.38259588D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92545 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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2.10607 A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.912693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716886 2.570086 2 9 0 -3.569141 -1.124026 1.740385 3 9 0 -7.011479 -1.113609 -1.428628 4 8 0 -0.871650 0.275416 -1.264328 5 7 0 -2.122055 2.042591 0.714901 6 7 0 1.547883 -1.021104 0.236558 7 7 0 -1.813689 2.737673 -0.402194 8 7 0 -3.474221 3.765192 0.724556 9 7 0 8.648115 0.957644 -1.666363 10 6 0 -1.559275 -0.214795 -0.140722 11 6 0 -0.888227 -1.566564 0.262691 12 6 0 -1.431721 0.804097 1.016665 13 6 0 -3.037259 -0.461106 -0.474546 14 6 0 -0.806529 -2.523779 -0.929596 15 6 0 0.476512 -1.386722 0.873058 16 6 0 -3.968857 -0.899532 0.467981 17 6 0 -3.518356 -0.256822 -1.770155 18 6 0 2.650204 -0.972071 1.061023 19 6 0 -5.304777 -1.125904 0.179668 20 6 0 -4.850681 -0.470479 -2.111009 21 6 0 -3.113208 2.666964 1.370217 22 6 0 2.403007 -1.318245 2.367229 23 6 0 -5.723126 -0.901923 -1.123814 24 6 0 3.945435 -0.566071 0.496045 25 6 0 -2.654840 3.758615 -0.352654 26 6 0 5.122858 -0.581321 1.259886 27 6 0 4.015287 -0.150038 -0.842128 28 6 0 6.332357 -0.190515 0.709785 29 6 0 5.219897 0.242499 -1.403850 30 6 0 6.388317 0.225293 -0.629177 31 6 0 7.633862 0.628866 -1.201099 32 1 0 -1.530545 -2.010853 1.029111 33 1 0 -0.372748 1.027414 1.169490 34 1 0 -1.852043 0.410593 1.942016 35 1 0 -0.151254 -2.114489 -1.699821 36 1 0 -1.797569 -2.688167 -1.360227 37 1 0 -0.407140 -3.489009 -0.607488 38 1 0 -1.065079 1.231385 -1.326246 39 1 0 -2.813444 0.072235 -2.525214 40 1 0 -5.990431 -1.464557 0.947138 41 1 0 -5.210741 -0.308505 -3.120710 42 1 0 -3.527627 2.296608 2.297568 43 1 0 3.086169 -1.357587 3.203591 44 1 0 -2.668012 4.520407 -1.120149 45 1 0 5.101870 -0.906065 2.294860 46 1 0 3.106791 -0.138475 -1.433583 47 1 0 7.236300 -0.207140 1.309200 48 1 0 5.262382 0.563682 -2.439226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615407 4.273546 6.297133 0.000000 5 N 5.081781 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334419 8.720325 3.128540 4.804527 7 N 5.937207 4.752366 6.550035 2.773702 1.351343 8 N 7.162669 4.994534 6.399304 4.786186 2.189932 9 N 9.353057 12.853040 15.797769 9.552644 11.083505 10 C 3.864951 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840940 12 C 3.678138 2.968164 6.386764 2.407511 1.449651 13 C 5.019029 2.372400 4.138896 2.419934 2.919055 14 C 3.914315 4.089026 6.382713 2.819890 5.028590 15 C 1.750356 4.145911 7.838518 3.024676 4.305548 16 C 5.230221 1.352472 3.591727 3.738193 3.482490 17 C 6.260109 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258185 9.978302 4.400789 5.655302 19 C 6.536404 2.334154 2.345122 4.868412 4.522782 20 C 7.405041 4.111290 2.355485 4.135930 4.663335 21 C 5.965130 3.836210 6.109238 4.205344 1.342262 22 C 1.712383 6.008095 10.152978 5.143087 5.873805 23 C 7.497424 3.590629 1.340737 4.994266 5.001875 24 C 3.979492 7.637313 11.138138 5.197242 6.608134 25 C 7.079333 5.390450 6.623941 4.017909 2.090042 26 C 4.703975 8.722171 12.439999 6.560471 7.724680 27 C 4.975925 8.071033 11.084314 4.923557 6.700665 28 C 6.078850 9.998662 13.545585 7.484112 8.744361 29 C 6.293702 9.434024 12.306349 6.093234 7.850713 30 C 6.767358 10.324072 13.490231 7.287870 8.805427 31 C 8.192127 11.714617 14.750390 8.513088 10.042290 32 H 2.768075 2.334148 6.073398 3.304698 4.108408 33 H 3.279264 3.895067 7.443584 2.595742 2.072996 34 H 3.419305 2.311739 6.348560 3.355605 2.059645 35 H 4.382076 4.949544 6.938155 2.533826 5.195792 36 H 4.783432 3.898564 5.446905 3.106340 5.176052 37 H 3.817924 4.593899 7.066406 3.849430 5.940391 38 H 5.212339 4.606790 6.392899 0.977305 2.437525 39 H 6.470061 4.494158 4.498025 2.324151 3.854694 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360622 5.195206 2.598845 4.755505 5.457064 42 H 5.872063 3.465965 6.136069 4.881243 2.131899 43 H 2.446992 6.818261 11.112132 6.188161 6.699282 44 H 8.012800 6.391738 7.120604 4.611687 3.131302 45 H 4.435235 8.691454 12.674410 7.053131 7.960900 46 H 4.906615 7.457443 10.165152 4.003492 6.059196 47 H 6.777927 10.852841 14.536732 8.520256 9.643302 48 H 7.117242 9.915307 12.429091 6.252187 8.164900 6 7 8 9 10 6 N 0.000000 7 N 5.082970 0.000000 8 N 6.954732 2.254490 0.000000 9 N 7.612480 10.687188 12.670827 0.000000 10 C 3.232167 2.974922 4.500669 10.387156 0.000000 11 C 2.496566 4.452529 5.943762 10.051602 1.562155 12 C 3.580218 2.428534 3.609047 10.431937 1.547241 13 C 4.673627 3.425573 4.414791 11.831367 1.535104 14 C 3.026748 5.382881 7.028795 10.102150 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558436 16 C 5.522930 4.316389 4.697887 12.930295 2.577881 17 C 5.502527 3.707318 4.733089 12.227376 2.548493 18 C 1.377410 5.985779 7.750062 6.865666 4.442676 19 C 6.853697 5.239607 5.250777 14.227867 3.868017 20 C 6.837827 4.736624 5.279771 13.581412 3.844575 21 C 6.050851 2.198907 1.324127 12.266675 3.605854 22 C 2.315013 6.473075 7.942387 7.775018 4.817375 23 C 7.398134 5.389907 5.500546 14.501204 4.333159 24 C 2.454107 6.699931 8.594379 5.395639 5.552540 25 C 6.391852 1.323749 1.353444 11.718706 4.127126 26 C 3.744470 7.867269 9.648240 4.833092 6.837174 27 C 2.830266 6.519922 8.595130 4.834193 5.618888 28 C 4.879038 8.727477 10.574346 3.510995 7.937368 29 C 4.215605 7.529977 9.619105 3.511840 6.910990 30 C 5.072752 8.581171 10.565659 2.592061 7.974741 31 C 6.467489 9.712958 11.701889 1.163303 9.292467 32 H 3.329333 4.967625 6.101911 10.939958 2.143632 33 H 2.958988 2.733403 4.160834 9.456368 2.160460 34 H 4.064214 3.303346 3.920078 11.116338 2.194224 35 H 2.798593 5.290653 7.175679 9.320302 2.832340 36 H 4.064587 5.509794 6.985938 11.067880 2.767949 37 H 3.259614 6.386870 7.987789 10.143549 3.502252 38 H 3.787299 1.919165 4.053385 9.723002 1.934201 39 H 5.276736 3.551237 4.963423 11.527745 2.709451 40 H 7.584705 6.076562 5.807850 15.066004 4.730802 41 H 7.580108 5.311261 5.864860 13.992360 4.714054 42 H 6.404356 3.228132 2.152663 12.874559 4.015821 43 H 3.358992 7.333584 8.684884 7.746741 5.836999 44 H 7.093854 2.103204 2.150176 11.876294 4.960919 45 H 4.108609 8.268972 9.891200 5.633876 7.126063 46 H 2.449205 5.791988 7.950214 5.653489 4.842467 47 H 5.845612 9.669700 11.438378 3.493411 8.914284 48 H 4.844469 7.677664 9.827890 3.495098 7.240453 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526636 2.530258 0.000000 14 C 1.531171 3.905580 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451837 5.913230 4.280113 2.220856 19 C 4.439255 4.407497 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909167 2.534299 3.632320 6.128110 5.437428 22 C 3.914456 4.586229 6.197328 4.756416 2.438979 23 C 5.073498 5.090021 2.798169 5.180836 6.531312 24 C 4.941632 5.573348 7.050608 5.333501 3.584554 25 C 5.644210 3.478539 4.238768 6.574009 6.146725 26 C 6.172378 6.703808 8.343274 6.612458 4.731473 27 C 5.222224 5.833984 7.068966 5.375147 4.122399 28 C 7.364118 7.833538 9.448045 7.687352 5.979003 29 C 6.584775 7.100585 8.339023 6.647934 5.508028 30 C 7.546806 8.012291 9.451801 7.708013 6.309100 31 C 8.921245 9.334558 10.751221 9.014050 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147927 2.576269 34 H 2.767349 1.089858 2.829199 4.236719 3.129725 35 H 2.166750 4.187725 3.544573 1.090940 2.746533 36 H 2.172270 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784896 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949810 40 H 5.148918 5.092491 3.427728 5.613994 6.467836 41 H 5.631539 5.712858 3.427753 5.394951 7.032608 42 H 5.102084 2.874217 3.940821 6.407425 5.623991 43 H 4.948575 5.465058 7.199218 5.796235 3.498934 44 H 6.490847 4.461541 5.036727 7.288484 6.982484 45 H 6.359814 6.873590 8.608892 6.922665 4.862765 46 H 4.569131 5.243114 6.226813 4.610613 3.714443 47 H 8.303683 8.731710 10.430353 8.664070 6.875780 48 H 7.047575 7.537373 8.590356 6.974460 6.138392 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645971 6.824828 0.000000 19 C 1.385298 2.783597 8.005134 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777044 4.309827 6.823130 4.539409 4.998130 22 C 6.662065 7.301171 1.373723 8.014509 8.566757 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921363 7.806373 1.470258 9.272536 9.174831 25 C 4.909014 4.344963 7.247163 5.582478 5.079249 26 C 9.131684 9.162807 2.511225 10.497572 10.528376 27 C 8.125557 7.591338 2.482171 9.426557 8.962038 28 C 10.328416 10.158299 3.780535 11.686696 11.536707 29 C 9.446756 8.760170 3.762194 10.730742 10.120522 30 C 10.475688 9.983809 4.273634 11.798662 11.357597 31 C 11.821376 11.201796 5.702372 13.129894 12.565840 32 H 2.737748 3.855373 4.307986 3.968566 4.822490 33 H 4.139714 4.492842 3.626009 5.471877 5.749543 34 H 2.893113 4.123379 4.791465 4.169900 5.118118 35 H 4.555171 3.846199 4.095796 5.573920 4.995644 36 H 3.355004 3.006757 5.346973 4.136720 3.847507 37 H 4.532975 4.634490 4.297238 5.494610 5.578276 38 H 4.023926 2.903512 4.935342 5.079333 4.224095 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655408 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709095 4.802756 7.097810 4.399699 5.370549 43 H 7.580684 8.340838 2.220199 8.922207 9.592994 44 H 5.795696 4.895663 7.950362 6.365758 5.536677 45 H 9.252870 9.552704 2.745428 10.621707 10.892874 46 H 7.366136 6.634747 2.669535 8.621605 7.993153 47 H 11.258001 11.186935 4.656070 12.625315 12.564326 48 H 9.788188 8.844334 4.629661 11.017176 10.171100 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 5.076300 8.854081 0.000000 24 C 7.812883 2.538932 9.809067 0.000000 25 C 2.090476 7.665122 5.632911 7.936425 0.000000 26 C 8.854169 3.027682 11.109464 1.403571 9.051405 27 C 7.977807 3.776787 9.771456 1.403093 7.746467 28 C 9.890402 4.411199 12.214862 2.425721 9.873911 29 C 9.111209 4.959015 11.006266 2.426446 8.687898 30 C 10.011909 5.219545 12.173838 2.803579 9.712854 31 C 11.236771 6.624654 13.444643 4.232336 10.787613 32 H 4.950065 4.212256 4.841750 5.688401 6.038218 33 H 3.199772 3.826422 6.132547 4.651819 3.870960 34 H 2.647396 4.612498 5.109530 6.054374 4.137541 35 H 6.407855 4.868178 5.731305 4.899213 6.525041 36 H 6.153346 5.780610 4.319323 6.397744 6.581118 37 H 7.009290 4.632287 5.934587 5.357822 7.592441 38 H 3.677857 5.671860 5.127317 5.626441 3.140400 39 H 4.690082 7.285656 3.373301 7.430873 4.281889 40 H 5.052413 8.513981 2.162603 9.986600 6.332231 41 H 5.781132 9.439608 2.145292 9.847985 5.544026 42 H 1.081150 6.945821 5.172686 8.202870 3.150063 43 H 7.615153 1.080629 9.825362 2.948837 8.472402 44 H 3.136140 8.483330 6.223777 8.498354 1.081456 45 H 9.006054 2.731115 11.351999 2.165335 9.430542 46 H 7.377003 4.041453 8.868272 2.147004 7.039326 47 H 10.741346 5.070966 13.204128 3.408789 10.785343 48 H 9.438547 5.900821 11.160632 3.409767 8.788845 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789066 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718351 3.718823 2.452913 2.453083 1.428758 32 H 6.809155 6.141695 8.077179 7.520995 8.393965 33 H 5.726944 4.968687 6.830308 6.206114 7.042060 34 H 7.078025 6.518536 8.298441 7.825306 8.634171 35 H 6.239129 4.685592 7.179491 5.873011 7.027578 36 H 7.693900 6.363947 8.753223 7.604968 8.719599 37 H 6.520937 5.546318 7.618142 6.798668 7.744336 38 H 6.947269 5.287043 7.803158 6.362771 7.553228 39 H 8.816972 7.036600 9.704634 8.113015 9.396317 40 H 11.152718 10.249088 12.390747 11.580701 12.592608 41 H 11.227079 9.504558 12.162636 10.585340 11.875640 42 H 9.175519 8.528734 10.292041 9.717975 10.544294 43 H 2.920391 4.323109 4.256625 5.323681 5.300925 44 H 9.611964 8.158237 10.322213 8.977756 10.035246 45 H 1.084930 3.404840 2.130393 3.874737 3.388940 46 H 3.393437 1.084120 3.873114 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.359685 3.254422 0.000000 34 H 9.995459 2.607710 1.779207 0.000000 35 H 8.269387 3.059453 4.260700 4.746756 0.000000 36 H 9.998996 2.497797 4.715413 4.528806 1.776171 37 H 9.053562 2.474964 4.853546 4.877972 1.774253 38 H 8.720681 4.034410 2.598004 3.460425 3.488483 39 H 10.545583 4.314893 4.529923 4.582021 3.542638 40 H 13.950581 4.493967 6.149611 4.651045 6.443973 41 H 13.021037 5.801968 6.602778 6.117936 5.556879 42 H 11.815281 4.914421 3.582831 2.547755 6.843741 43 H 6.635420 5.144820 4.667965 5.394810 5.924294 44 H 11.012687 6.969254 4.765678 5.189724 7.119827 45 H 4.581346 6.841901 5.914071 7.086253 6.709179 46 H 4.597525 5.574545 4.499164 6.023801 3.819735 47 H 2.675549 8.954853 7.709815 9.131266 8.201716 48 H 2.676028 8.049935 6.707651 8.356660 6.084964 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163703 4.706424 2.416181 0.000000 40 H 4.939762 6.139089 6.057678 4.950980 0.000000 41 H 4.517946 6.285417 4.772617 2.499322 4.300204 42 H 6.420323 7.186805 4.508976 5.358836 4.694191 43 H 6.815407 5.592003 6.667463 8.346797 9.353486 44 H 7.264905 8.338172 3.664633 4.667076 7.150659 45 H 8.008608 6.741247 7.464072 9.318925 11.187824 46 H 5.528025 4.925061 4.392328 6.023723 9.496619 47 H 9.741258 8.536189 8.827674 10.760024 13.291297 48 H 7.847399 7.205765 6.459205 8.091222 11.925059 41 42 43 44 45 41 H 0.000000 42 H 6.243174 0.000000 43 H 10.485040 7.610277 0.000000 44 H 5.812582 4.167134 9.292801 0.000000 45 H 11.663422 9.204637 2.256704 10.073726 0.000000 46 H 8.488619 7.991659 4.794793 7.426424 4.297770 47 H 13.212236 11.095393 4.704872 11.240411 2.452715 48 H 10.531450 10.134324 6.345752 8.960290 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739703 0.0624632 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9802696750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3250 503. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1328 378. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000605 -0.000003085 -0.000002031 2 9 0.000000389 -0.000002217 -0.000000464 3 9 -0.000000263 0.000001482 0.000000248 4 8 -0.000000228 0.000001413 0.000000611 5 7 0.000000095 -0.000000973 0.000003003 6 7 0.000000036 -0.000000278 -0.000001425 7 7 -0.000000135 0.000000461 0.000003804 8 7 0.000000032 -0.000001030 0.000005321 9 7 -0.000000374 0.000002208 -0.000000575 10 6 -0.000000042 0.000000130 0.000000178 11 6 0.000000124 -0.000000408 -0.000001588 12 6 0.000000199 -0.000001322 0.000001365 13 6 -0.000000080 0.000000447 0.000000237 14 6 -0.000000125 0.000001070 -0.000002746 15 6 0.000000262 -0.000000997 -0.000001734 16 6 0.000000146 -0.000000680 -0.000000165 17 6 -0.000000392 0.000001988 0.000000512 18 6 0.000000296 -0.000001234 -0.000001604 19 6 0.000000040 -0.000000398 -0.000000144 20 6 -0.000000403 0.000002364 0.000000566 21 6 0.000000212 -0.000001698 0.000003921 22 6 0.000000501 -0.000002761 -0.000001991 23 6 -0.000000205 0.000001140 0.000000278 24 6 0.000000093 -0.000000506 -0.000001398 25 6 -0.000000212 0.000000345 0.000005167 26 6 0.000000288 -0.000001376 -0.000001653 27 6 -0.000000177 0.000001092 -0.000000938 28 6 0.000000146 -0.000000685 -0.000001442 29 6 -0.000000315 0.000001787 -0.000000709 30 6 -0.000000115 0.000000912 -0.000000976 31 6 -0.000000258 0.000001637 -0.000000768 32 1 0.000000275 -0.000001300 -0.000001970 33 1 0.000000237 -0.000001444 0.000001414 34 1 0.000000401 -0.000002383 0.000000984 35 1 -0.000000295 0.000001997 -0.000002388 36 1 -0.000000205 0.000001546 -0.000002721 37 1 -0.000000025 0.000000685 -0.000003978 38 1 -0.000000358 0.000001523 0.000001810 39 1 -0.000000528 0.000002923 0.000000786 40 1 0.000000257 -0.000001331 -0.000000371 41 1 -0.000000651 0.000003553 0.000000840 42 1 0.000000429 -0.000002865 0.000003590 43 1 0.000000720 -0.000003767 -0.000002172 44 1 -0.000000365 0.000001229 0.000006085 45 1 0.000000513 -0.000002606 -0.000002052 46 1 -0.000000296 0.000001761 -0.000000714 47 1 0.000000283 -0.000001374 -0.000001662 48 1 -0.000000531 0.000003026 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 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 0.000000146 RMS 0.000000028 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= 2.05D-11 DEPred=-4.91D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.59532810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26750 0.73250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 -0.00000 0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 0.00000 -0.00000 0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53651 R10 2.45420 -0.00000 -0.00000 0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 -0.00000 0.00000 0.00000 2.19832 R16 2.95204 0.00000 0.00000 -0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 -0.00000 2.84553 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 -0.00000 0.00000 2.64007 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06572 0.00000 -0.00000 0.00000 -0.00000 2.06572 R29 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R30 2.62999 -0.00000 -0.00000 0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 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-3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.104475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716883 2.570083 2 9 0 -3.569142 -1.124034 1.740381 3 9 0 -7.011478 -1.113607 -1.428634 4 8 0 -0.871651 0.275425 -1.264324 5 7 0 -2.122059 2.042589 0.714912 6 7 0 1.547884 -1.021103 0.236555 7 7 0 -1.813694 2.737678 -0.402179 8 7 0 -3.474231 3.765187 0.724573 9 7 0 8.648121 0.957626 -1.666369 10 6 0 -1.559276 -0.214792 -0.140721 11 6 0 -0.888226 -1.566562 0.262686 12 6 0 -1.431723 0.804095 1.016670 13 6 0 -3.037259 -0.461104 -0.474547 14 6 0 -0.806526 -2.523772 -0.929605 15 6 0 0.476513 -1.386720 0.873054 16 6 0 -3.968857 -0.899535 0.467978 17 6 0 -3.518355 -0.256814 -1.770156 18 6 0 2.650205 -0.972069 1.061021 19 6 0 -5.304777 -1.125907 0.179662 20 6 0 -4.850680 -0.470471 -2.111012 21 6 0 -3.113215 2.666957 1.370230 22 6 0 2.403007 -1.318242 2.367227 23 6 0 -5.723125 -0.901921 -1.123819 24 6 0 3.945436 -0.566071 0.496043 25 6 0 -2.654848 3.758618 -0.352636 26 6 0 5.122853 -0.581283 1.259896 27 6 0 4.015296 -0.150079 -0.842142 28 6 0 6.332352 -0.190482 0.709794 29 6 0 5.219908 0.242453 -1.403865 30 6 0 6.388321 0.225284 -0.629181 31 6 0 7.633867 0.628852 -1.201104 32 1 0 -1.530543 -2.010854 1.029104 33 1 0 -0.372751 1.027413 1.169497 34 1 0 -1.852045 0.410586 1.942019 35 1 0 -0.151252 -2.114478 -1.699828 36 1 0 -1.797566 -2.688159 -1.360236 37 1 0 -0.407136 -3.489003 -0.607501 38 1 0 -1.065082 1.231394 -1.326238 39 1 0 -2.813443 0.072248 -2.525212 40 1 0 -5.990430 -1.464564 0.947130 41 1 0 -5.210739 -0.308493 -3.120712 42 1 0 -3.527635 2.296595 2.297578 43 1 0 3.086168 -1.357587 3.203589 44 1 0 -2.668020 4.520413 -1.120126 45 1 0 5.101858 -0.905991 2.294882 46 1 0 3.106807 -0.138543 -1.433606 47 1 0 7.236289 -0.207078 1.309219 48 1 0 5.262400 0.563604 -2.439251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437960 0.000000 3 F 8.751876 4.678936 0.000000 4 O 4.615404 4.273546 6.297133 0.000000 5 N 5.081775 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334420 8.720326 3.128542 4.804531 7 N 5.937201 4.752366 6.550036 2.773703 1.351343 8 N 7.162663 4.994532 6.399301 4.786185 2.189932 9 N 9.353058 12.853045 15.797771 9.552648 11.083520 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840940 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914317 4.089026 6.382712 2.819891 5.028590 15 C 1.750356 4.145911 7.838518 3.024675 4.305548 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258186 9.978303 4.400788 5.655304 19 C 6.536403 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965123 3.836208 6.109235 4.205343 1.342262 22 C 1.712383 6.008095 10.152977 5.143084 5.873802 23 C 7.497423 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637315 11.138139 5.197243 6.608140 25 C 7.079327 5.390449 6.623939 4.017910 2.090042 26 C 4.703975 8.722168 12.439997 6.560465 7.724666 27 C 4.975926 8.071042 11.084318 4.923570 6.700697 28 C 6.078850 9.998660 13.545583 7.484108 8.744352 29 C 6.293703 9.434032 12.306353 6.093246 7.850744 30 C 6.767359 10.324076 13.490232 7.287874 8.805439 31 C 8.192127 11.714621 14.750392 8.513092 10.042304 32 H 2.768076 2.334148 6.073398 3.304698 4.108407 33 H 3.279258 3.895067 7.443584 2.595742 2.072996 34 H 3.419299 2.311739 6.348560 3.355605 2.059644 35 H 4.382078 4.949544 6.938154 2.533826 5.195792 36 H 4.783434 3.898562 5.446904 3.106341 5.176052 37 H 3.817928 4.593899 7.066406 3.849430 5.940391 38 H 5.212335 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937724 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457063 42 H 5.872056 3.465962 6.136065 4.881242 2.131899 43 H 2.446991 6.818260 11.112131 6.188159 6.699279 44 H 8.012794 6.391737 7.120603 4.611687 3.131302 45 H 4.435236 8.691447 12.674406 7.053120 7.960867 46 H 4.906615 7.457457 10.165159 4.003517 6.059249 47 H 6.777927 10.852836 14.536729 8.520248 9.643282 48 H 7.117243 9.915320 12.429097 6.252205 8.164947 6 7 8 9 10 6 N 0.000000 7 N 5.082974 0.000000 8 N 6.954737 2.254490 0.000000 9 N 7.612480 10.687204 12.670849 0.000000 10 C 3.232169 2.974923 4.500668 10.387161 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580222 2.428534 3.609047 10.431948 1.547241 13 C 4.673628 3.425574 4.414789 11.831371 1.535104 14 C 3.026746 5.382883 7.028795 10.102144 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522931 4.316390 4.697885 12.930298 2.577881 17 C 5.502527 3.707319 4.733086 12.227378 2.548493 18 C 1.377410 5.985781 7.750065 6.865667 4.442677 19 C 6.853698 5.239608 5.250773 14.227870 3.868017 20 C 6.837828 4.736625 5.279768 13.581414 3.844575 21 C 6.050855 2.198907 1.324127 12.266694 3.605853 22 C 2.315013 6.473072 7.942385 7.775019 4.817373 23 C 7.398135 5.389907 5.500543 14.501206 4.333159 24 C 2.454107 6.699936 8.594386 5.395639 5.552542 25 C 6.391856 1.323749 1.353444 11.718727 4.127126 26 C 3.744472 7.867253 9.648223 4.833092 6.837169 27 C 2.830264 6.519957 8.595168 4.834193 5.618900 28 C 4.879039 8.727466 10.574337 3.510995 7.937365 29 C 4.215604 7.530012 9.619145 3.511840 6.911001 30 C 5.072752 8.581183 10.565675 2.592061 7.974745 31 C 6.467488 9.712973 11.701909 1.163303 9.292471 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958992 2.733403 4.160834 9.456381 2.160460 34 H 4.064217 3.303346 3.920077 11.116349 2.194224 35 H 2.798592 5.290655 7.175679 9.320296 2.832340 36 H 4.064586 5.509795 6.985936 11.067875 2.767949 37 H 3.259611 6.386871 7.987788 10.143539 3.502252 38 H 3.787302 1.919166 4.053385 9.723011 1.934201 39 H 5.276737 3.551238 4.963421 11.527747 2.709451 40 H 7.584706 6.076562 5.807847 15.066007 4.730802 41 H 7.580108 5.311261 5.864856 13.992361 4.714054 42 H 6.404360 3.228132 2.152663 12.874578 4.015819 43 H 3.358992 7.333581 8.684881 7.746743 5.836997 44 H 7.093859 2.103204 2.150176 11.876316 4.960919 45 H 4.108611 8.268937 9.891161 5.633876 7.126052 46 H 2.449202 5.792048 7.950276 5.653489 4.842488 47 H 5.845614 9.669678 11.438354 3.493412 8.914278 48 H 4.844467 7.677718 9.827951 3.495098 7.240469 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072108 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819911 4.490295 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451838 5.913231 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839293 5.828561 20 C 4.747304 4.805848 2.442662 4.686891 6.174395 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586226 6.197326 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180836 6.531313 24 C 4.941632 5.573352 7.050610 5.333499 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172380 6.703797 8.343270 6.612466 4.731474 27 C 5.222222 5.834008 7.068974 5.375132 4.122398 28 C 7.364119 7.833532 9.448043 7.687357 5.979004 29 C 6.584773 7.100608 8.339031 6.647920 5.508027 30 C 7.546806 8.012299 9.451804 7.708008 6.309100 31 C 8.921244 9.334568 10.751224 9.014044 7.719610 32 H 1.094241 2.816711 2.633037 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576269 34 H 2.767349 1.089858 2.829200 4.236719 3.129725 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172270 4.240208 2.698344 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613993 6.467836 41 H 5.631539 5.712858 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940818 6.407423 5.623991 43 H 4.948575 5.465055 7.199217 5.796235 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359818 6.873566 8.608884 6.922682 4.862768 46 H 4.569128 5.243155 6.226827 4.610586 3.714441 47 H 8.303685 8.731695 10.430347 8.664080 6.875781 48 H 7.047572 7.537407 8.590368 6.974438 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824828 0.000000 19 C 1.385298 2.783597 8.005135 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777042 4.309825 6.823132 4.539406 4.998127 22 C 6.662065 7.301170 1.373723 8.014509 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806374 1.470258 9.272538 9.174832 25 C 4.909013 4.344962 7.247165 5.582476 5.079248 26 C 9.131681 9.162803 2.511225 10.497570 10.528374 27 C 8.125565 7.591344 2.482171 9.426563 8.962043 28 C 10.328414 10.158296 3.780535 11.686694 11.536704 29 C 9.446763 8.760176 3.762194 10.730748 10.120527 30 C 10.475691 9.983811 4.273634 11.798664 11.357599 31 C 11.821379 11.201799 5.702372 13.129897 12.565841 32 H 2.737749 3.855374 4.307987 3.968567 4.822490 33 H 4.139715 4.492842 3.626011 5.471877 5.749543 34 H 2.893114 4.123379 4.791466 4.169900 5.118118 35 H 4.555170 3.846198 4.095797 5.573919 4.995643 36 H 3.355003 3.006757 5.346973 4.136719 3.847507 37 H 4.532974 4.634490 4.297238 5.494610 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618392 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928699 3.401393 1.084146 42 H 3.709091 4.802753 7.097812 4.399695 5.370546 43 H 7.580683 8.340837 2.220199 8.922206 9.592993 44 H 5.795696 4.895662 7.950364 6.365757 5.536676 45 H 9.252864 9.552698 2.745429 10.621702 10.892869 46 H 7.366148 6.634759 2.669534 8.621615 7.993163 47 H 11.257997 11.186930 4.656070 12.625311 12.564322 48 H 9.788200 8.844344 4.629661 11.017185 10.171108 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.076297 8.854080 0.000000 24 C 7.812889 2.538933 9.809068 0.000000 25 C 2.090476 7.665119 5.632909 7.936431 0.000000 26 C 8.854155 3.027681 11.109462 1.403571 9.051388 27 C 7.977842 3.776788 9.771461 1.403093 7.746505 28 C 9.890393 4.411200 12.214860 2.425721 9.873900 29 C 9.111244 4.959016 11.006271 2.426446 8.687938 30 C 10.011923 5.219546 12.173840 2.803580 9.712869 31 C 11.236789 6.624655 13.444645 4.232336 10.787631 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826419 6.132547 4.651824 3.870960 34 H 2.647396 4.612495 5.109530 6.054378 4.137541 35 H 6.407855 4.868179 5.731304 4.899211 6.525042 36 H 6.153344 5.780611 4.319323 6.397742 6.581118 37 H 7.009288 4.632290 5.934587 5.357819 7.592441 38 H 3.677857 5.671857 5.127316 5.626445 3.140401 39 H 4.690080 7.285655 3.373301 7.430874 4.281888 40 H 5.052410 8.513981 2.162603 9.986602 6.332229 41 H 5.781130 9.439607 2.145292 9.847985 5.544025 42 H 1.081150 6.945819 5.172682 8.202876 3.150063 43 H 7.615150 1.080629 9.825362 2.948838 8.472399 44 H 3.136140 8.483327 6.223776 8.498361 1.081456 45 H 9.006019 2.731114 11.351995 2.165335 9.430504 46 H 7.377059 4.041454 8.868281 2.147004 7.039391 47 H 10.741324 5.070965 13.204124 3.408789 10.785318 48 H 9.438600 5.900822 11.160639 3.409767 8.788907 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141692 8.077180 7.520993 8.393964 33 H 5.726930 4.968716 6.830300 6.206141 7.042070 34 H 7.078015 6.518558 8.298435 7.825326 8.634179 35 H 6.239138 4.685576 7.179497 5.872996 7.027574 36 H 7.693908 6.363933 8.753227 7.604955 8.719595 37 H 6.520949 5.546294 7.618150 6.798646 7.744329 38 H 6.947260 5.287065 7.803152 6.362792 7.553235 39 H 8.816969 7.036607 9.704631 8.113022 9.396319 40 H 11.152716 10.249094 12.390746 11.580707 12.592610 41 H 11.227077 9.504562 12.162634 10.585344 11.875641 42 H 9.175505 8.528767 10.292033 9.718008 10.544308 43 H 2.920390 4.323112 4.256625 5.323684 5.300926 44 H 9.611946 8.158277 10.322201 8.977798 10.035262 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359697 3.254422 0.000000 34 H 9.995469 2.607710 1.779207 0.000000 35 H 8.269382 3.059453 4.260701 4.746757 0.000000 36 H 9.998991 2.497797 4.715414 4.528806 1.776171 37 H 9.053553 2.474964 4.853547 4.877972 1.774253 38 H 8.720690 4.034410 2.598004 3.460426 3.488483 39 H 10.545585 4.314894 4.529923 4.582021 3.542638 40 H 13.950584 4.493968 6.149611 4.651046 6.443972 41 H 13.021038 5.801969 6.602777 6.117936 5.556878 42 H 11.815298 4.914419 3.582832 2.547754 6.843740 43 H 6.635422 5.144819 4.667962 5.394807 5.924295 44 H 11.012706 6.969254 4.765678 5.189724 7.119828 45 H 4.581346 6.841905 5.914041 7.086230 6.709196 46 H 4.597525 5.574541 4.499213 6.023836 3.819704 47 H 2.675549 8.954855 7.709798 9.131252 8.201726 48 H 2.676028 8.049932 6.707690 8.356690 6.084940 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987554 4.819919 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939760 6.139089 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772616 2.499322 4.300204 42 H 6.420320 7.186803 4.508976 5.358834 4.694187 43 H 6.815407 5.592004 6.667461 8.346796 9.353485 44 H 7.264906 8.338173 3.664634 4.667076 7.150658 45 H 8.008624 6.741275 7.464052 9.318919 11.187819 46 H 5.528001 4.925019 4.392369 6.023736 9.496629 47 H 9.741268 8.536205 8.827661 10.760019 13.291294 48 H 7.847379 7.205731 6.459238 8.091233 11.925067 41 42 43 44 45 41 H 0.000000 42 H 6.243171 0.000000 43 H 10.485039 7.610275 0.000000 44 H 5.812581 4.167134 9.292797 0.000000 45 H 11.663418 9.204603 2.256700 10.073686 0.000000 46 H 8.488626 7.991711 4.794796 7.426491 4.297770 47 H 13.212232 11.095373 4.704872 11.240384 2.452715 48 H 10.531456 10.134373 6.345755 8.960356 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9801018745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 398. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2138 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2313 1790. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000591 -0.000003084 -0.000002085 2 9 0.000000392 -0.000002208 -0.000000493 3 9 -0.000000271 0.000001480 0.000000252 4 8 -0.000000274 0.000001478 0.000000614 5 7 0.000000178 -0.000000878 0.000002808 6 7 0.000000070 -0.000000286 -0.000001409 7 7 -0.000000250 0.000000393 0.000003906 8 7 -0.000000034 -0.000000857 0.000005316 9 7 -0.000000420 0.000002204 -0.000000554 10 6 -0.000000015 0.000000128 0.000000199 11 6 0.000000134 -0.000000387 -0.000001569 12 6 0.000000169 -0.000001238 0.000001373 13 6 -0.000000081 0.000000446 0.000000197 14 6 -0.000000128 0.000001062 -0.000002738 15 6 0.000000222 -0.000001024 -0.000001690 16 6 0.000000162 -0.000000699 -0.000000097 17 6 -0.000000389 0.000001989 0.000000512 18 6 0.000000316 -0.000001208 -0.000001596 19 6 0.000000030 -0.000000395 -0.000000145 20 6 -0.000000417 0.000002357 0.000000573 21 6 0.000000270 -0.000001868 0.000003989 22 6 0.000000538 -0.000002765 -0.000002017 23 6 -0.000000193 0.000001154 0.000000241 24 6 0.000000097 -0.000000510 -0.000001405 25 6 -0.000000073 0.000000207 0.000005109 26 6 0.000000221 -0.000001398 -0.000001684 27 6 -0.000000197 0.000001082 -0.000000863 28 6 0.000000134 -0.000000746 -0.000001323 29 6 -0.000000446 0.000001806 -0.000000766 30 6 -0.000000213 0.000000884 -0.000000932 31 6 0.000000003 0.000001715 -0.000000883 32 1 0.000000275 -0.000001305 -0.000001971 33 1 0.000000209 -0.000001446 0.000001413 34 1 0.000000398 -0.000002403 0.000000993 35 1 -0.000000294 0.000002001 -0.000002390 36 1 -0.000000213 0.000001546 -0.000002727 37 1 -0.000000025 0.000000684 -0.000003978 38 1 -0.000000315 0.000001509 0.000001801 39 1 -0.000000533 0.000002910 0.000000792 40 1 0.000000251 -0.000001330 -0.000000368 41 1 -0.000000646 0.000003550 0.000000846 42 1 0.000000388 -0.000002871 0.000003642 43 1 0.000000717 -0.000003766 -0.000002173 44 1 -0.000000383 0.000001251 0.000006080 45 1 0.000000522 -0.000002631 -0.000002064 46 1 -0.000000284 0.000001792 -0.000000714 47 1 0.000000319 -0.000001391 -0.000001670 48 1 -0.000000513 0.000003064 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000032 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= -4.73D-11 DEPred=-1.10D-11 R= 4.28D+00 Trust test= 4.28D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.28314336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49721 0.50279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 -0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 -0.00000 0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 -0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 -0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 -0.00000 0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 -0.00000 0.00000 0.00000 1.87192 A21 1.94726 -0.00000 -0.00000 -0.00000 -0.00000 1.94726 A22 1.89224 0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 0.00000 -0.00000 0.00000 0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 0.00000 0.00000 2.14853 A28 2.10570 0.00000 -0.00000 -0.00000 -0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 -0.00000 0.00000 0.00000 1.92546 A31 1.93097 -0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 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0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 -0.00000 0.00000 0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A82 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A83 2.09656 0.00000 -0.00000 0.00000 -0.00000 2.09656 A84 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 0.00000 0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 0.00000 -0.00000 0.00000 -0.00000 3.13488 D5 -2.80169 -0.00000 0.00000 -0.00000 -0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 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0.00000 0.00574 D25 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D27 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 0.00000 -0.00000 -0.00000 -0.92028 D31 1.24954 -0.00000 0.00000 -0.00000 -0.00000 1.24953 D32 -2.98549 0.00000 0.00000 -0.00000 -0.00000 -2.98549 D33 -2.99048 0.00000 0.00000 -0.00000 -0.00000 -2.99048 D34 -0.82067 -0.00000 0.00000 -0.00000 -0.00000 -0.82067 D35 1.22749 0.00000 0.00000 -0.00000 -0.00000 1.22749 D36 1.17589 -0.00000 0.00000 -0.00000 -0.00000 1.17589 D37 -2.93748 -0.00000 0.00000 -0.00000 -0.00000 -2.93748 D38 -0.88932 0.00000 0.00000 -0.00000 -0.00000 -0.88932 D39 1.15858 -0.00000 -0.00000 0.00000 -0.00000 1.15858 D40 -0.92604 -0.00000 -0.00000 0.00000 -0.00000 -0.92604 D41 -3.02601 -0.00000 -0.00000 0.00000 -0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 0.00000 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0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.462595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750074 -1.716870 2.570088 2 9 0 -3.569144 -1.124035 1.740380 3 9 0 -7.011474 -1.113615 -1.428642 4 8 0 -0.871649 0.275428 -1.264320 5 7 0 -2.122065 2.042591 0.714912 6 7 0 1.547885 -1.021101 0.236558 7 7 0 -1.813697 2.737681 -0.402177 8 7 0 -3.474240 3.765185 0.724569 9 7 0 8.648124 0.957615 -1.666375 10 6 0 -1.559276 -0.214790 -0.140718 11 6 0 -0.888225 -1.566559 0.262691 12 6 0 -1.431727 0.804098 1.016673 13 6 0 -3.037258 -0.461104 -0.474547 14 6 0 -0.806524 -2.523770 -0.929599 15 6 0 0.476514 -1.386714 0.873058 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518352 -0.256815 -1.770156 18 6 0 2.650206 -0.972065 1.061023 19 6 0 -5.304776 -1.125911 0.179658 20 6 0 -4.850676 -0.470475 -2.111015 21 6 0 -3.113225 2.666956 1.370227 22 6 0 2.403008 -1.318230 2.367230 23 6 0 -5.723122 -0.901926 -1.123824 24 6 0 3.945438 -0.566071 0.496043 25 6 0 -2.654854 3.758618 -0.352637 26 6 0 5.122858 -0.581300 1.259889 27 6 0 4.015295 -0.150064 -0.842138 28 6 0 6.332358 -0.190502 0.709787 29 6 0 5.219907 0.242465 -1.403863 30 6 0 6.388323 0.225278 -0.629184 31 6 0 7.633870 0.628843 -1.201109 32 1 0 -1.530542 -2.010851 1.029109 33 1 0 -0.372756 1.027417 1.169502 34 1 0 -1.852050 0.410589 1.942021 35 1 0 -0.151251 -2.114476 -1.699824 36 1 0 -1.797564 -2.688160 -1.360229 37 1 0 -0.407132 -3.489000 -0.607494 38 1 0 -1.065082 1.231397 -1.326235 39 1 0 -2.813439 0.072247 -2.525212 40 1 0 -5.990431 -1.464569 0.947125 41 1 0 -5.210733 -0.308497 -3.120716 42 1 0 -3.527646 2.296593 2.297574 43 1 0 3.086170 -1.357571 3.203593 44 1 0 -2.668025 4.520414 -1.120127 45 1 0 5.101866 -0.906022 2.294871 46 1 0 3.106802 -0.138516 -1.433598 47 1 0 7.236298 -0.207112 1.309206 48 1 0 5.262395 0.563627 -2.439245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437963 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081771 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334423 8.720326 3.128541 4.804536 7 N 5.937196 4.752367 6.550037 2.773704 1.351343 8 N 7.162660 4.994532 6.399299 4.786185 2.189932 9 N 9.353058 12.853050 15.797769 9.552649 11.083531 10 C 3.864947 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093012 6.368668 2.392687 3.840941 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089024 6.382710 2.819892 5.028590 15 C 1.750356 4.145914 7.838518 3.024673 4.305549 16 C 5.230222 1.352472 3.591727 3.738193 3.482490 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258190 9.978303 4.400787 5.655308 19 C 6.536405 2.334154 2.345122 4.868412 4.522782 20 C 7.405041 4.111290 2.355485 4.135930 4.663334 21 C 5.965121 3.836208 6.109233 4.205343 1.342262 22 C 1.712383 6.008099 10.152979 5.143082 5.873802 23 C 7.497425 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637319 11.138138 5.197242 6.608147 25 C 7.079323 5.390449 6.623940 4.017910 2.090042 26 C 4.703975 8.722175 12.439999 6.560468 7.724682 27 C 4.975926 8.071043 11.084315 4.923566 6.700695 28 C 6.078850 9.998667 13.545584 7.484110 8.744369 29 C 6.293702 9.434034 12.306349 6.093243 7.850745 30 C 6.767359 10.324081 13.490231 7.287875 8.805448 31 C 8.192127 11.714626 14.750391 8.513093 10.042314 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279253 3.895067 7.443585 2.595742 2.072996 34 H 3.419298 2.311740 6.348560 3.355605 2.059644 35 H 4.382080 4.949542 6.938149 2.533827 5.195792 36 H 4.783436 3.898559 5.446901 3.106343 5.176052 37 H 3.817932 4.593898 7.066404 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937728 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755504 5.457063 42 H 5.872056 3.465961 6.136062 4.881242 2.131899 43 H 2.446991 6.818265 11.112134 6.188155 6.699278 44 H 8.012789 6.391738 7.120604 4.611688 3.131301 45 H 4.435235 8.691456 12.674409 7.053124 7.960889 46 H 4.906615 7.457455 10.165154 4.003508 6.059238 47 H 6.777927 10.852845 14.536731 8.520252 9.643303 48 H 7.117242 9.915320 12.429092 6.252201 8.164943 6 7 8 9 10 6 N 0.000000 7 N 5.082977 0.000000 8 N 6.954742 2.254490 0.000000 9 N 7.612480 10.687213 12.670863 0.000000 10 C 3.232171 2.974924 4.500668 10.387164 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580227 2.428534 3.609047 10.431957 1.547241 13 C 4.673629 3.425575 4.414788 11.831372 1.535104 14 C 3.026744 5.382884 7.028794 10.102141 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522932 4.316391 4.697884 12.930301 2.577881 17 C 5.502527 3.707320 4.733085 12.227377 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853699 5.239609 5.250772 14.227872 3.868017 20 C 6.837827 4.736626 5.279766 13.581412 3.844575 21 C 6.050861 2.198907 1.324127 12.266708 3.605853 22 C 2.315013 6.473070 7.942386 7.775019 4.817373 23 C 7.398134 5.389908 5.500541 14.501206 4.333159 24 C 2.454107 6.699941 8.594395 5.395639 5.552543 25 C 6.391860 1.323749 1.353444 11.718738 4.127126 26 C 3.744471 7.867267 9.648244 4.833093 6.837174 27 C 2.830265 6.519952 8.595166 4.834193 5.618898 28 C 4.879038 8.727481 10.574358 3.510996 7.937369 29 C 4.215604 7.530010 9.619146 3.511841 6.911001 30 C 5.072752 8.581191 10.565687 2.592061 7.974747 31 C 6.467489 9.712982 11.701922 1.163303 9.292474 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958999 2.733402 4.160835 9.456392 2.160460 34 H 4.064223 3.303346 3.920077 11.116359 2.194224 35 H 2.798590 5.290656 7.175678 9.320293 2.832340 36 H 4.064584 5.509797 6.985935 11.067872 2.767950 37 H 3.259607 6.386872 7.987787 10.143533 3.502252 38 H 3.787303 1.919166 4.053385 9.723015 1.934201 39 H 5.276735 3.551238 4.963419 11.527745 2.709451 40 H 7.584707 6.076563 5.807846 15.066009 4.730802 41 H 7.580107 5.311262 5.864854 13.992358 4.714054 42 H 6.404366 3.228132 2.152663 12.874593 4.015818 43 H 3.358992 7.333577 8.684881 7.746742 5.836996 44 H 7.093862 2.103204 2.150176 11.876328 4.960919 45 H 4.108610 8.268957 9.891189 5.633876 7.126058 46 H 2.449203 5.792033 7.950263 5.653489 4.842483 47 H 5.845613 9.669697 11.438382 3.493412 8.914284 48 H 4.844468 7.677711 9.827945 3.495098 7.240467 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451843 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828562 20 C 4.747304 4.805848 2.442662 4.686889 6.174394 21 C 4.909166 2.534299 3.632317 6.128108 5.437430 22 C 3.914456 4.586227 6.197327 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573359 7.050610 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172379 6.703810 8.343274 6.612460 4.731473 27 C 5.222223 5.834008 7.068972 5.375134 4.122399 28 C 7.364119 7.833545 9.448046 7.687351 5.979004 29 C 6.584774 7.100610 8.339029 6.647921 5.508028 30 C 7.546806 8.012308 9.451805 7.708005 6.309100 31 C 8.921245 9.334577 10.751226 9.014042 7.719610 32 H 1.094241 2.816710 2.633039 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576270 34 H 2.767350 1.089858 2.829199 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172270 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784898 3.750722 39 H 3.763580 3.871651 2.130677 3.648698 4.949808 40 H 5.148918 5.092491 3.427728 5.613990 6.467837 41 H 5.631539 5.712857 3.427753 5.394950 7.032608 42 H 5.102082 2.874217 3.940816 6.407422 5.623993 43 H 4.948575 5.465055 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036728 7.288485 6.982484 45 H 6.359816 6.873583 8.608889 6.922672 4.862766 46 H 4.569129 5.243148 6.226822 4.610594 3.714442 47 H 8.303684 8.731712 10.430352 8.664072 6.875781 48 H 7.047573 7.537405 8.590365 6.974442 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645974 6.824828 0.000000 19 C 1.385299 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309823 6.823138 4.539405 4.998125 22 C 6.662067 7.301170 1.373723 8.014512 8.566756 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921367 7.806373 1.470258 9.272539 9.174830 25 C 4.909013 4.344962 7.247169 5.582477 5.079247 26 C 9.131686 9.162804 2.511225 10.497574 10.528374 27 C 8.125564 7.591340 2.482171 9.426562 8.962039 28 C 10.328419 10.158297 3.780535 11.686698 11.536705 29 C 9.446763 8.760172 3.762194 10.730747 10.120523 30 C 10.475694 9.983809 4.273634 11.798666 11.357597 31 C 11.821382 11.201798 5.702372 13.129899 12.565839 32 H 2.737750 3.855375 4.307986 3.968568 4.822492 33 H 4.139715 4.492842 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791472 4.169901 5.118118 35 H 4.555167 3.846195 4.095795 5.573915 4.995639 36 H 3.354999 3.006757 5.346971 4.136715 3.847505 37 H 4.532973 4.634489 4.297235 5.494608 5.578275 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618390 3.867643 2.148591 40 H 2.153045 3.866970 8.655411 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709089 4.802751 7.097820 4.399693 5.370543 43 H 7.580686 8.340836 2.220199 8.922209 9.592993 44 H 5.795696 4.895663 7.950366 6.365758 5.536677 45 H 9.252870 9.552700 2.745429 10.621708 10.892870 46 H 7.366145 6.634752 2.669535 8.621612 7.993156 47 H 11.258003 11.186932 4.656070 12.625316 12.564323 48 H 9.788198 8.844339 4.629661 11.017182 10.171102 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 5.076295 8.854081 0.000000 24 C 7.812898 2.538932 9.809068 0.000000 25 C 2.090476 7.665118 5.632909 7.936437 0.000000 26 C 8.854174 3.027681 11.109463 1.403571 9.051405 27 C 7.977841 3.776788 9.771459 1.403093 7.746501 28 C 9.890413 4.411199 12.214862 2.425721 9.873918 29 C 9.111246 4.959015 11.006268 2.426446 8.687937 30 C 10.011935 5.219546 12.173839 2.803580 9.712879 31 C 11.236802 6.624655 13.444644 4.232337 10.787642 32 H 4.950063 4.212256 4.841753 5.688401 6.038217 33 H 3.199773 3.826419 6.132547 4.651833 3.870960 34 H 2.647395 4.612498 5.109530 6.054386 4.137541 35 H 6.407854 4.868180 5.731300 4.899209 6.525042 36 H 6.153342 5.780611 4.319320 6.397740 6.581119 37 H 7.009288 4.632290 5.934585 5.357814 7.592442 38 H 3.677857 5.671854 5.127316 5.626446 3.140401 39 H 4.690078 7.285653 3.373301 7.430871 4.281887 40 H 5.052409 8.513984 2.162603 9.986604 6.332230 41 H 5.781128 9.439606 2.145292 9.847982 5.544025 42 H 1.081150 6.945823 5.172679 8.202887 3.150063 43 H 7.615151 1.080629 9.825363 2.948837 8.472396 44 H 3.136140 8.483325 6.223777 8.498366 1.081456 45 H 9.006045 2.731114 11.351998 2.165335 9.430528 46 H 7.377048 4.041453 8.868276 2.147004 7.039375 47 H 10.741350 5.070965 13.204127 3.408789 10.785343 48 H 9.438595 5.900822 11.160635 3.409767 8.788898 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789066 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809156 6.141693 8.077179 7.520993 8.393964 33 H 5.726946 4.968716 6.830316 6.206144 7.042080 34 H 7.078029 6.518559 8.298449 7.825330 8.634188 35 H 6.239131 4.685578 7.179491 5.872998 7.027571 36 H 7.693902 6.363936 8.753222 7.604957 8.719593 37 H 6.520938 5.546297 7.618139 6.798647 7.744323 38 H 6.947266 5.287060 7.803159 6.362790 7.553238 39 H 8.816968 7.036602 9.704630 8.113017 9.396317 40 H 11.152720 10.249094 12.390750 11.580707 12.592612 41 H 11.227076 9.504557 12.162632 10.585339 11.875637 42 H 9.175526 8.528768 10.292055 9.718012 10.544321 43 H 2.920390 4.323110 4.256625 5.323682 5.300925 44 H 9.611963 8.158272 10.322219 8.977796 10.035271 45 H 1.084930 3.404840 2.130393 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359708 3.254420 0.000000 34 H 9.995478 2.607709 1.779207 0.000000 35 H 8.269379 3.059453 4.260703 4.746757 0.000000 36 H 9.998989 2.497796 4.715414 4.528804 1.776171 37 H 9.053547 2.474964 4.853548 4.877972 1.774253 38 H 8.720693 4.034410 2.598004 3.460426 3.488484 39 H 10.545583 4.314896 4.529922 4.582021 3.542636 40 H 13.950586 4.493969 6.149612 4.651046 6.443968 41 H 13.021034 5.801971 6.602777 6.117936 5.556874 42 H 11.815313 4.914418 3.582832 2.547754 6.843739 43 H 6.635421 5.144820 4.667960 5.394809 5.924297 44 H 11.012717 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841902 5.914062 7.086249 6.709187 46 H 4.597525 5.574542 4.499205 6.023831 3.819713 47 H 2.675550 8.954854 7.709817 9.131270 8.201718 48 H 2.676028 8.049933 6.707689 8.356690 6.084945 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706425 2.416180 0.000000 40 H 4.939755 6.139087 6.057678 4.950980 0.000000 41 H 4.517945 6.285417 4.772616 2.499322 4.300204 42 H 6.420317 7.186802 4.508975 5.358831 4.694184 43 H 6.815408 5.592006 6.667457 8.346793 9.353490 44 H 7.264908 8.338174 3.664634 4.667075 7.150659 45 H 8.008614 6.741258 7.464061 9.318920 11.187825 46 H 5.528008 4.925030 4.392357 6.023728 9.496626 47 H 9.741260 8.536190 8.827670 10.760019 13.291300 48 H 7.847383 7.205737 6.459232 8.091227 11.925065 41 42 43 44 45 41 H 0.000000 42 H 6.243168 0.000000 43 H 10.485038 7.610279 0.000000 44 H 5.812581 4.167134 9.292793 0.000000 45 H 11.663418 9.204631 2.256702 10.073710 0.000000 46 H 8.488619 7.991702 4.794794 7.426474 4.297770 47 H 13.212232 11.095400 4.704872 11.240408 2.452715 48 H 10.531450 10.134370 6.345753 8.960346 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9799733116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2425 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2611. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2314 1075. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000589 -0.000003068 -0.000002097 2 9 0.000000407 -0.000002204 -0.000000497 3 9 -0.000000272 0.000001477 0.000000256 4 8 -0.000000256 0.000001454 0.000000619 5 7 0.000000069 -0.000000986 0.000003111 6 7 0.000000090 -0.000000239 -0.000001440 7 7 -0.000000112 0.000000396 0.000003649 8 7 0.000000130 -0.000001086 0.000005327 9 7 -0.000000373 0.000002219 -0.000000577 10 6 -0.000000035 0.000000070 0.000000158 11 6 0.000000075 -0.000000348 -0.000001573 12 6 0.000000205 -0.000001313 0.000001364 13 6 -0.000000095 0.000000460 0.000000207 14 6 -0.000000120 0.000001058 -0.000002737 15 6 0.000000252 -0.000001084 -0.000001654 16 6 0.000000113 -0.000000705 -0.000000120 17 6 -0.000000357 0.000001986 0.000000548 18 6 0.000000214 -0.000001225 -0.000001630 19 6 0.000000100 -0.000000390 -0.000000105 20 6 -0.000000438 0.000002358 0.000000564 21 6 0.000000152 -0.000001673 0.000003938 22 6 0.000000542 -0.000002798 -0.000001965 23 6 -0.000000212 0.000001156 0.000000235 24 6 0.000000135 -0.000000502 -0.000001397 25 6 -0.000000276 0.000000419 0.000005211 26 6 0.000000311 -0.000001376 -0.000001669 27 6 -0.000000161 0.000001104 -0.000000946 28 6 0.000000160 -0.000000679 -0.000001486 29 6 -0.000000261 0.000001798 -0.000000691 30 6 -0.000000134 0.000000911 -0.000000980 31 6 -0.000000332 0.000001608 -0.000000724 32 1 0.000000274 -0.000001291 -0.000001974 33 1 0.000000233 -0.000001423 0.000001412 34 1 0.000000396 -0.000002402 0.000000997 35 1 -0.000000293 0.000002004 -0.000002390 36 1 -0.000000206 0.000001550 -0.000002723 37 1 -0.000000027 0.000000694 -0.000003973 38 1 -0.000000313 0.000001541 0.000001805 39 1 -0.000000532 0.000002909 0.000000784 40 1 0.000000241 -0.000001329 -0.000000382 41 1 -0.000000650 0.000003554 0.000000835 42 1 0.000000443 -0.000002872 0.000003566 43 1 0.000000718 -0.000003762 -0.000002164 44 1 -0.000000350 0.000001216 0.000006071 45 1 0.000000512 -0.000002610 -0.000002049 46 1 -0.000000297 0.000001766 -0.000000715 47 1 0.000000276 -0.000001371 -0.000001668 48 1 -0.000000530 0.000003029 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001649 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 0.000000017 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= 4.73D-11 DEPred=-4.46D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 3.90D-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 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.64225471D-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: 0.61043 0.38957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 -0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 -0.00000 -0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 -0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 -0.00000 0.00000 0.00000 2.05953 R24 2.63781 -0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 0.00000 1.56289 A2 1.87022 -0.00000 -0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 -0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 -0.00000 -0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 -0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 -0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 -0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 -0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 0.00000 0.00000 0.00000 1.90574 A27 2.14853 -0.00000 -0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 0.00000 -0.00000 0.00000 -0.00000 1.89957 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 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=-1.106286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716878 2.570085 2 9 0 -3.569142 -1.124033 1.740381 3 9 0 -7.011476 -1.113610 -1.428636 4 8 0 -0.871650 0.275425 -1.264323 5 7 0 -2.122060 2.042590 0.714910 6 7 0 1.547884 -1.021102 0.236557 7 7 0 -1.813695 2.737679 -0.402180 8 7 0 -3.474233 3.765187 0.724570 9 7 0 8.648122 0.957624 -1.666370 10 6 0 -1.559276 -0.214791 -0.140720 11 6 0 -0.888226 -1.566561 0.262688 12 6 0 -1.431724 0.804097 1.016670 13 6 0 -3.037259 -0.461104 -0.474547 14 6 0 -0.806526 -2.523772 -0.929601 15 6 0 0.476513 -1.386718 0.873056 16 6 0 -3.968857 -0.899535 0.467978 17 6 0 -3.518354 -0.256816 -1.770156 18 6 0 2.650205 -0.972068 1.061022 19 6 0 -5.304776 -1.125908 0.179661 20 6 0 -4.850679 -0.470474 -2.111013 21 6 0 -3.113218 2.666957 1.370227 22 6 0 2.403007 -1.318238 2.367228 23 6 0 -5.723124 -0.901923 -1.123820 24 6 0 3.945437 -0.566071 0.496043 25 6 0 -2.654849 3.758617 -0.352638 26 6 0 5.122855 -0.581294 1.259892 27 6 0 4.015295 -0.150068 -0.842139 28 6 0 6.332355 -0.190493 0.709791 29 6 0 5.219906 0.242463 -1.403862 30 6 0 6.388321 0.225283 -0.629182 31 6 0 7.633868 0.628850 -1.201105 32 1 0 -1.530543 -2.010853 1.029107 33 1 0 -0.372752 1.027415 1.169498 34 1 0 -1.852047 0.410588 1.942020 35 1 0 -0.151252 -2.114479 -1.699826 36 1 0 -1.797566 -2.688160 -1.360232 37 1 0 -0.407135 -3.489003 -0.607497 38 1 0 -1.065081 1.231394 -1.326238 39 1 0 -2.813442 0.072246 -2.525213 40 1 0 -5.990430 -1.464565 0.947129 41 1 0 -5.210737 -0.308496 -3.120713 42 1 0 -3.527638 2.296596 2.297575 43 1 0 3.086169 -1.357581 3.203591 44 1 0 -2.668021 4.520413 -1.120129 45 1 0 5.101862 -0.906012 2.294875 46 1 0 3.106803 -0.138525 -1.433600 47 1 0 7.236294 -0.207098 1.309212 48 1 0 5.262396 0.563622 -2.439246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437961 0.000000 3 F 8.751877 4.678936 0.000000 4 O 4.615403 4.273546 6.297133 0.000000 5 N 5.081774 3.629482 6.201837 2.933217 0.000000 6 N 2.562413 5.334421 8.720326 3.128541 4.804532 7 N 5.937200 4.752366 6.550036 2.773703 1.351343 8 N 7.162662 4.994532 6.399300 4.786185 2.189932 9 N 9.353058 12.853046 15.797770 9.552648 11.083522 10 C 3.864948 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840940 12 C 3.678132 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914318 4.089025 6.382711 2.819891 5.028590 15 C 1.750356 4.145912 7.838518 3.024675 4.305549 16 C 5.230220 1.352472 3.591727 3.738193 3.482489 17 C 6.260108 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258187 9.978303 4.400788 5.655305 19 C 6.536404 2.334154 2.345122 4.868412 4.522782 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965123 3.836208 6.109235 4.205343 1.342262 22 C 1.712383 6.008096 10.152978 5.143084 5.873802 23 C 7.497424 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637316 11.138139 5.197243 6.608142 25 C 7.079326 5.390449 6.623940 4.017910 2.090042 26 C 4.703975 8.722171 12.439998 6.560467 7.724673 27 C 4.975926 8.071041 11.084316 4.923567 6.700692 28 C 6.078850 9.998663 13.545584 7.484109 8.744360 29 C 6.293702 9.434032 12.306351 6.093244 7.850741 30 C 6.767359 10.324077 13.490231 7.287874 8.805441 31 C 8.192127 11.714623 14.750392 8.513092 10.042306 32 H 2.768076 2.334148 6.073399 3.304698 4.108407 33 H 3.279257 3.895067 7.443584 2.595742 2.072996 34 H 3.419299 2.311739 6.348560 3.355605 2.059644 35 H 4.382079 4.949543 6.938152 2.533826 5.195792 36 H 4.783435 3.898561 5.446903 3.106341 5.176052 37 H 3.817929 4.593898 7.066405 3.849430 5.940391 38 H 5.212334 4.606790 6.392898 0.977305 2.437526 39 H 6.470059 4.494158 4.498025 2.324151 3.854693 40 H 6.937725 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457063 42 H 5.872056 3.465962 6.136065 4.881242 2.131899 43 H 2.446991 6.818262 11.112132 6.188157 6.699279 44 H 8.012793 6.391738 7.120604 4.611687 3.131302 45 H 4.435236 8.691451 12.674408 7.053123 7.960879 46 H 4.906615 7.457455 10.165156 4.003511 6.059239 47 H 6.777927 10.852840 14.536730 8.520250 9.643292 48 H 7.117243 9.915318 12.429094 6.252201 8.164940 6 7 8 9 10 6 N 0.000000 7 N 5.082975 0.000000 8 N 6.954738 2.254490 0.000000 9 N 7.612480 10.687206 12.670852 0.000000 10 C 3.232169 2.974923 4.500668 10.387162 0.000000 11 C 2.496566 4.452530 5.943762 10.051602 1.562155 12 C 3.580223 2.428534 3.609047 10.431950 1.547241 13 C 4.673629 3.425574 4.414789 11.831371 1.535104 14 C 3.026746 5.382883 7.028794 10.102144 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522931 4.316390 4.697885 12.930299 2.577881 17 C 5.502527 3.707319 4.733086 12.227378 2.548493 18 C 1.377410 5.985781 7.750066 6.865667 4.442677 19 C 6.853699 5.239608 5.250773 14.227871 3.868017 20 C 6.837827 4.736625 5.279768 13.581413 3.844575 21 C 6.050857 2.198907 1.324127 12.266697 3.605853 22 C 2.315013 6.473071 7.942385 7.775019 4.817373 23 C 7.398134 5.389907 5.500543 14.501206 4.333159 24 C 2.454107 6.699937 8.594389 5.395639 5.552542 25 C 6.391857 1.323749 1.353444 11.718729 4.127126 26 C 3.744471 7.867261 9.648233 4.833093 6.837172 27 C 2.830264 6.519951 8.595163 4.834193 5.618898 28 C 4.879039 8.727473 10.574346 3.510996 7.937367 29 C 4.215604 7.530007 9.619140 3.511841 6.911000 30 C 5.072752 8.581185 10.565678 2.592061 7.974745 31 C 6.467489 9.712975 11.701912 1.163303 9.292472 32 H 3.329333 4.967626 6.101910 10.939957 2.143632 33 H 2.958994 2.733403 4.160834 9.456383 2.160460 34 H 4.064219 3.303346 3.920077 11.116351 2.194224 35 H 2.798591 5.290655 7.175678 9.320296 2.832340 36 H 4.064585 5.509796 6.985936 11.067875 2.767950 37 H 3.259610 6.386871 7.987788 10.143538 3.502252 38 H 3.787302 1.919166 4.053385 9.723012 1.934201 39 H 5.276736 3.551238 4.963420 11.527746 2.709451 40 H 7.584706 6.076562 5.807847 15.066008 4.730802 41 H 7.580108 5.311262 5.864856 13.992360 4.714054 42 H 6.404362 3.228132 2.152663 12.874581 4.015819 43 H 3.358992 7.333580 8.684881 7.746742 5.836997 44 H 7.093860 2.103204 2.150176 11.876318 4.960919 45 H 4.108610 8.268949 9.891176 5.633876 7.126056 46 H 2.449203 5.792035 7.950264 5.653489 4.842483 47 H 5.845613 9.669688 11.438367 3.493412 8.914281 48 H 4.844468 7.677709 9.827941 3.495098 7.240466 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908894 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819910 4.490296 17 C 3.572879 3.639500 1.397064 3.633131 4.921607 18 C 3.675766 4.451840 5.913231 4.280112 2.220856 19 C 4.439255 4.407498 2.451854 4.839292 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174394 21 C 4.909166 2.534299 3.632318 6.128109 5.437429 22 C 3.914456 4.586227 6.197327 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180835 6.531313 24 C 4.941632 5.573354 7.050610 5.333498 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146725 26 C 6.172379 6.703803 8.343272 6.612463 4.731474 27 C 5.222223 5.834005 7.068973 5.375135 4.122398 28 C 7.364119 7.833538 9.448044 7.687354 5.979004 29 C 6.584773 7.100606 8.339029 6.647922 5.508028 30 C 7.546806 8.012301 9.451804 7.708008 6.309100 31 C 8.921245 9.334570 10.751225 9.014044 7.719610 32 H 1.094241 2.816711 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147928 2.576270 34 H 2.767349 1.089858 2.829200 4.236719 3.129726 35 H 2.166750 4.187725 3.544572 1.090940 2.746534 36 H 2.172270 4.240208 2.698343 1.092990 3.442785 37 H 2.164360 4.703021 4.012904 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750723 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148918 5.092491 3.427728 5.613992 6.467837 41 H 5.631539 5.712858 3.427753 5.394951 7.032608 42 H 5.102082 2.874217 3.940818 6.407423 5.623992 43 H 4.948575 5.465055 7.199217 5.796236 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359817 6.873575 8.608887 6.922676 4.862767 46 H 4.569129 5.243147 6.226824 4.610593 3.714441 47 H 8.303684 8.731703 10.430350 8.664076 6.875781 48 H 7.047573 7.537402 8.590365 6.974442 6.138391 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645972 6.824828 0.000000 19 C 1.385298 2.783597 8.005136 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777041 4.309825 6.823134 4.539406 4.998127 22 C 6.662065 7.301170 1.373723 8.014510 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921365 7.806374 1.470258 9.272538 9.174831 25 C 4.909013 4.344962 7.247166 5.582477 5.079248 26 C 9.131683 9.162804 2.511225 10.497572 10.528374 27 C 8.125563 7.591342 2.482171 9.426562 8.962041 28 C 10.328416 10.158297 3.780535 11.686696 11.536705 29 C 9.446762 8.760174 3.762194 10.730747 10.120525 30 C 10.475692 9.983810 4.273634 11.798665 11.357598 31 C 11.821380 11.201798 5.702372 13.129898 12.565841 32 H 2.737749 3.855374 4.307986 3.968567 4.822491 33 H 4.139715 4.492842 3.626013 5.471877 5.749543 34 H 2.893114 4.123379 4.791468 4.169900 5.118118 35 H 4.555169 3.846197 4.095796 5.573918 4.995642 36 H 3.355002 3.006757 5.346972 4.136717 3.847506 37 H 4.532974 4.634490 4.297237 5.494609 5.578276 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655409 1.083428 3.411669 41 H 3.843214 2.165834 8.928698 3.401393 1.084146 42 H 3.709091 4.802753 7.097815 4.399695 5.370545 43 H 7.580684 8.340837 2.220199 8.922207 9.592993 44 H 5.795696 4.895663 7.950365 6.365758 5.536677 45 H 9.252867 9.552699 2.745429 10.621705 10.892870 46 H 7.366145 6.634755 2.669534 8.621613 7.993159 47 H 11.257999 11.186931 4.656070 12.625313 12.564323 48 H 9.788198 8.844341 4.629661 11.017183 10.171105 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076297 8.854081 0.000000 24 C 7.812892 2.538932 9.809068 0.000000 25 C 2.090476 7.665119 5.632909 7.936433 0.000000 26 C 8.854164 3.027681 11.109462 1.403571 9.051396 27 C 7.977837 3.776788 9.771460 1.403093 7.746499 28 C 9.890402 4.411199 12.214861 2.425721 9.873908 29 C 9.111241 4.959016 11.006269 2.426446 8.687933 30 C 10.011926 5.219546 12.173840 2.803580 9.712871 31 C 11.236791 6.624655 13.444645 4.232337 10.787634 32 H 4.950064 4.212256 4.841751 5.688401 6.038217 33 H 3.199773 3.826419 6.132547 4.651827 3.870960 34 H 2.647396 4.612496 5.109530 6.054381 4.137541 35 H 6.407854 4.868179 5.731303 4.899211 6.525042 36 H 6.153343 5.780611 4.319322 6.397742 6.581119 37 H 7.009288 4.632290 5.934586 5.357817 7.592441 38 H 3.677857 5.671856 5.127316 5.626445 3.140401 39 H 4.690079 7.285654 3.373301 7.430873 4.281888 40 H 5.052410 8.513982 2.162603 9.986602 6.332230 41 H 5.781129 9.439607 2.145292 9.847984 5.544025 42 H 1.081150 6.945821 5.172681 8.202879 3.150063 43 H 7.615151 1.080629 9.825362 2.948837 8.472398 44 H 3.136140 8.483327 6.223776 8.498362 1.081456 45 H 9.006033 2.731114 11.351996 2.165335 9.430518 46 H 7.377048 4.041454 8.868278 2.147004 7.039377 47 H 10.741337 5.070965 13.204126 3.408789 10.785331 48 H 9.438592 5.900822 11.160637 3.409767 8.788896 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809156 6.141693 8.077180 7.520993 8.393964 33 H 5.726938 4.968712 6.830307 6.206139 7.042072 34 H 7.078021 6.518555 8.298440 7.825325 8.634181 35 H 6.239134 4.685579 7.179494 5.872999 7.027573 36 H 7.693905 6.363936 8.753225 7.604957 8.719595 37 H 6.520943 5.546298 7.618145 6.798649 7.744328 38 H 6.947264 5.287061 7.803156 6.362789 7.553235 39 H 8.816969 7.036604 9.704631 8.113019 9.396318 40 H 11.152718 10.249093 12.390747 11.580706 12.592611 41 H 11.227077 9.504560 12.162634 10.585342 11.875639 42 H 9.175515 8.528763 10.292042 9.718006 10.544311 43 H 2.920390 4.323111 4.256625 5.323683 5.300926 44 H 9.611955 8.158271 10.322210 8.977792 10.035264 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359699 3.254421 0.000000 34 H 9.995471 2.607709 1.779207 0.000000 35 H 8.269382 3.059453 4.260701 4.746757 0.000000 36 H 9.998991 2.497797 4.715414 4.528805 1.776171 37 H 9.053552 2.474964 4.853547 4.877972 1.774253 38 H 8.720690 4.034410 2.598004 3.460426 3.488483 39 H 10.545584 4.314894 4.529923 4.582021 3.542637 40 H 13.950584 4.493968 6.149611 4.651046 6.443971 41 H 13.021037 5.801970 6.602777 6.117936 5.556877 42 H 11.815302 4.914419 3.582832 2.547754 6.843740 43 H 6.635421 5.144820 4.667962 5.394808 5.924296 44 H 11.012708 6.969254 4.765678 5.189724 7.119828 45 H 4.581346 6.841903 5.914052 7.086240 6.709191 46 H 4.597525 5.574542 4.499204 6.023830 3.819711 47 H 2.675549 8.954854 7.709807 9.131260 8.201722 48 H 2.676028 8.049932 6.707684 8.356686 6.084945 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987555 4.819920 0.000000 39 H 3.163704 4.706425 2.416180 0.000000 40 H 4.939759 6.139088 6.057677 4.950980 0.000000 41 H 4.517946 6.285417 4.772616 2.499322 4.300204 42 H 6.420319 7.186803 4.508976 5.358833 4.694186 43 H 6.815408 5.592005 6.667459 8.346795 9.353487 44 H 7.264907 8.338173 3.664634 4.667076 7.150659 45 H 8.008619 6.741265 7.464058 9.318920 11.187822 46 H 5.528007 4.925029 4.392360 6.023731 9.496626 47 H 9.741264 8.536198 8.827666 10.760020 13.291296 48 H 7.847383 7.205737 6.459232 8.091229 11.925065 41 42 43 44 45 41 H 0.000000 42 H 6.243170 0.000000 43 H 10.485039 7.610276 0.000000 44 H 5.812581 4.167134 9.292796 0.000000 45 H 11.663418 9.204617 2.256701 10.073700 0.000000 46 H 8.488623 7.991701 4.794795 7.426477 4.297770 47 H 13.212233 11.095385 4.704872 11.240397 2.452715 48 H 10.531453 10.134366 6.345754 8.960345 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739705 0.0624631 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800766819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1380. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1347 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3255 563. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000584 -0.000003080 -0.000002046 2 9 0.000000389 -0.000002206 -0.000000505 3 9 -0.000000274 0.000001477 0.000000249 4 8 -0.000000241 0.000001410 0.000000617 5 7 -0.000000007 -0.000001099 0.000003289 6 7 0.000000097 -0.000000288 -0.000001415 7 7 0.000000042 0.000000476 0.000003485 8 7 0.000000263 -0.000001254 0.000005293 9 7 -0.000000406 0.000002200 -0.000000563 10 6 -0.000000021 0.000000071 0.000000128 11 6 0.000000087 -0.000000385 -0.000001587 12 6 0.000000248 -0.000001382 0.000001329 13 6 -0.000000088 0.000000468 0.000000246 14 6 -0.000000126 0.000001067 -0.000002738 15 6 0.000000291 -0.000001008 -0.000001702 16 6 0.000000116 -0.000000706 -0.000000093 17 6 -0.000000376 0.000001993 0.000000512 18 6 0.000000184 -0.000001215 -0.000001665 19 6 0.000000090 -0.000000390 -0.000000124 20 6 -0.000000435 0.000002359 0.000000558 21 6 0.000000032 -0.000001440 0.000003861 22 6 0.000000547 -0.000002779 -0.000001967 23 6 -0.000000202 0.000001146 0.000000259 24 6 0.000000138 -0.000000507 -0.000001376 25 6 -0.000000475 0.000000509 0.000005352 26 6 0.000000289 -0.000001384 -0.000001672 27 6 -0.000000183 0.000001101 -0.000000925 28 6 0.000000144 -0.000000704 -0.000001439 29 6 -0.000000307 0.000001808 -0.000000717 30 6 -0.000000170 0.000000895 -0.000000957 31 6 -0.000000191 0.000001658 -0.000000790 32 1 0.000000272 -0.000001300 -0.000001965 33 1 0.000000262 -0.000001412 0.000001415 34 1 0.000000380 -0.000002396 0.000001004 35 1 -0.000000295 0.000002003 -0.000002386 36 1 -0.000000209 0.000001548 -0.000002724 37 1 -0.000000026 0.000000692 -0.000003975 38 1 -0.000000341 0.000001565 0.000001815 39 1 -0.000000521 0.000002921 0.000000781 40 1 0.000000248 -0.000001331 -0.000000381 41 1 -0.000000648 0.000003554 0.000000838 42 1 0.000000467 -0.000002887 0.000003541 43 1 0.000000718 -0.000003763 -0.000002163 44 1 -0.000000326 0.000001181 0.000006081 45 1 0.000000513 -0.000002621 -0.000002058 46 1 -0.000000299 0.000001780 -0.000000713 47 1 0.000000292 -0.000001385 -0.000001671 48 1 -0.000000526 0.000003042 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001651 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 0.000000034 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= -4.05D-11 DEPred=-1.11D-12 R= 3.66D+01 Trust test= 3.66D+01 RLast= 1.73D-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 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-8.44390166D-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= 5.38259586D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 0.00000 0.00000 2.55367 R8 2.73944 0.00000 0.00000 0.00000 0.00000 2.73944 R9 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 -0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77838 R34 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 -0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 0.00000 0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 -0.00000 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A59 2.25407 0.00000 0.00000 -0.00000 -0.00000 2.25407 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08516 A62 2.12892 0.00000 0.00000 0.00000 0.00000 2.12892 A63 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A64 2.08544 -0.00000 0.00000 0.00000 0.00000 2.08544 A65 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 A66 2.00229 0.00000 0.00000 0.00000 0.00000 2.00229 A67 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A71 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A72 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 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-0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.685780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750075 -1.716846 2.570097 2 9 0 -3.569147 -1.124037 1.740378 3 9 0 -7.011468 -1.113626 -1.428653 4 8 0 -0.871648 0.275434 -1.264315 5 7 0 -2.122075 2.042593 0.714915 6 7 0 1.547888 -1.021098 0.236560 7 7 0 -1.813705 2.737685 -0.402173 8 7 0 -3.474258 3.765181 0.724566 9 7 0 8.648130 0.957593 -1.666385 10 6 0 -1.559276 -0.214786 -0.140715 11 6 0 -0.888223 -1.566553 0.262696 12 6 0 -1.431734 0.804103 1.016677 13 6 0 -3.037257 -0.461104 -0.474547 14 6 0 -0.806521 -2.523766 -0.929591 15 6 0 0.476516 -1.386705 0.873064 16 6 0 -3.968857 -0.899539 0.467973 17 6 0 -3.518348 -0.256816 -1.770158 18 6 0 2.650209 -0.972057 1.061025 19 6 0 -5.304775 -1.125918 0.179651 20 6 0 -4.850671 -0.470479 -2.111020 21 6 0 -3.113241 2.666953 1.370225 22 6 0 2.403010 -1.318211 2.367235 23 6 0 -5.723118 -0.901934 -1.123832 24 6 0 3.945441 -0.566070 0.496042 25 6 0 -2.654867 3.758618 -0.352636 26 6 0 5.122866 -0.581324 1.259881 27 6 0 4.015294 -0.150045 -0.842134 28 6 0 6.332366 -0.190531 0.709776 29 6 0 5.219907 0.242478 -1.403860 30 6 0 6.388328 0.225268 -0.629190 31 6 0 7.633876 0.628827 -1.201116 32 1 0 -1.530539 -2.010845 1.029116 33 1 0 -0.372763 1.027426 1.169509 34 1 0 -1.852058 0.410592 1.942025 35 1 0 -0.151249 -2.114471 -1.699817 36 1 0 -1.797560 -2.688159 -1.360221 37 1 0 -0.407125 -3.488994 -0.607486 38 1 0 -1.065082 1.231402 -1.326229 39 1 0 -2.813434 0.072249 -2.525211 40 1 0 -5.990430 -1.464578 0.947117 41 1 0 -5.210726 -0.308503 -3.120722 42 1 0 -3.527665 2.296588 2.297569 43 1 0 3.086171 -1.357542 3.203598 44 1 0 -2.668038 4.520415 -1.120126 45 1 0 5.101877 -0.906063 2.294857 46 1 0 3.106798 -0.138479 -1.433587 47 1 0 7.236311 -0.207161 1.309189 48 1 0 5.262393 0.563655 -2.439239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437965 0.000000 3 F 8.751881 4.678936 0.000000 4 O 4.615395 4.273546 6.297133 0.000000 5 N 5.081764 3.629482 6.201836 2.933218 0.000000 6 N 2.562414 5.334427 8.720325 3.128542 4.804545 7 N 5.937188 4.752368 6.550038 2.773705 1.351344 8 N 7.162653 4.994530 6.399294 4.786184 2.189932 9 N 9.353057 12.853058 15.797769 9.552653 11.083552 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840941 12 C 3.678123 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089020 6.382706 2.819894 5.028590 15 C 1.750357 4.145916 7.838519 3.024671 4.305551 16 C 5.230223 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538211 6.258195 9.978303 4.400785 5.655315 19 C 6.536408 2.334154 2.345122 4.868412 4.522781 20 C 7.405041 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836205 6.109229 4.205342 1.342262 22 C 1.712383 6.008104 10.152981 5.143077 5.873802 23 C 7.497427 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637325 11.138138 5.197242 6.608160 25 C 7.079315 5.390449 6.623938 4.017910 2.090042 26 C 4.703975 8.722185 12.440001 6.560472 7.724707 27 C 4.975926 8.071045 11.084312 4.923563 6.700698 28 C 6.078849 9.998677 13.545586 7.484115 8.744395 29 C 6.293702 9.434038 12.306347 6.093242 7.850752 30 C 6.767358 10.324088 13.490230 7.287877 8.805466 31 C 8.192127 11.714634 14.750390 8.513097 10.042334 32 H 2.768078 2.334148 6.073403 3.304698 4.108406 33 H 3.279244 3.895068 7.443585 2.595741 2.072996 34 H 3.419293 2.311740 6.348561 3.355605 2.059644 35 H 4.382083 4.949539 6.938143 2.533828 5.195793 36 H 4.783439 3.898553 5.446895 3.106347 5.176051 37 H 3.817938 4.593895 7.066402 3.849432 5.940391 38 H 5.212324 4.606790 6.392898 0.977305 2.437526 39 H 6.470055 4.494158 4.498025 2.324151 3.854692 40 H 6.937731 2.570573 2.609591 5.841233 5.226695 41 H 8.360621 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465956 6.136055 4.881240 2.131899 43 H 2.446992 6.818269 11.112136 6.188149 6.699275 44 H 8.012781 6.391738 7.120603 4.611688 3.131301 45 H 4.435234 8.691468 12.674412 7.053129 7.960921 46 H 4.906615 7.457454 10.165148 4.003499 6.059228 47 H 6.777927 10.852857 14.536735 8.520259 9.643336 48 H 7.117242 9.915321 12.429087 6.252197 8.164943 6 7 8 9 10 6 N 0.000000 7 N 5.082985 0.000000 8 N 6.954752 2.254490 0.000000 9 N 7.612481 10.687233 12.670892 0.000000 10 C 3.232173 2.974925 4.500667 10.387170 0.000000 11 C 2.496566 4.452531 5.943760 10.051602 1.562155 12 C 3.580236 2.428534 3.609047 10.431972 1.547241 13 C 4.673630 3.425575 4.414785 11.831376 1.535104 14 C 3.026741 5.382886 7.028792 10.102136 2.553499 15 C 1.298708 4.886914 6.494043 8.872419 2.558435 16 C 5.522935 4.316392 4.697880 12.930306 2.577881 17 C 5.502526 3.707321 4.733081 12.227378 2.548493 18 C 1.377410 5.985788 7.750079 6.865667 4.442679 19 C 6.853701 5.239610 5.250768 14.227875 3.868017 20 C 6.837826 4.736627 5.279761 13.581411 3.844575 21 C 6.050871 2.198907 1.324127 12.266734 3.605851 22 C 2.315013 6.473067 7.942387 7.775018 4.817372 23 C 7.398134 5.389909 5.500536 14.501206 4.333159 24 C 2.454107 6.699951 8.594411 5.395639 5.552546 25 C 6.391869 1.323749 1.353444 11.718763 4.127126 26 C 3.744470 7.867290 9.648275 4.833093 6.837181 27 C 2.830266 6.519952 8.595169 4.834194 5.618898 28 C 4.879038 8.727506 10.574392 3.510996 7.937377 29 C 4.215605 7.530015 9.619155 3.511841 6.911002 30 C 5.072752 8.581207 10.565711 2.592061 7.974752 31 C 6.467489 9.713000 11.701949 1.163303 9.292480 32 H 3.329332 4.967626 6.101907 10.939957 2.143632 33 H 2.959011 2.733401 4.160835 9.456410 2.160460 34 H 4.064232 3.303346 3.920077 11.116375 2.194224 35 H 2.798587 5.290658 7.175677 9.320289 2.832339 36 H 4.064582 5.509800 6.985932 11.067868 2.767950 37 H 3.259601 6.386873 7.987786 10.143523 3.502252 38 H 3.787305 1.919167 4.053384 9.723023 1.934201 39 H 5.276733 3.551239 4.963415 11.527744 2.709451 40 H 7.584709 6.076564 5.807842 15.066013 4.730801 41 H 7.580105 5.311263 5.864849 13.992355 4.714054 42 H 6.404377 3.228132 2.152663 12.874620 4.015816 43 H 3.358992 7.333571 8.684879 7.746740 5.836994 44 H 7.093870 2.103204 2.150176 11.876353 4.960919 45 H 4.108607 8.268987 9.891230 5.633877 7.126067 46 H 2.449206 5.792018 7.950250 5.653489 4.842478 47 H 5.845612 9.669729 11.438425 3.493412 8.914293 48 H 4.844470 7.677708 9.827945 3.495098 7.240466 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908897 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819905 4.490298 17 C 3.572879 3.639499 1.397064 3.633129 4.921606 18 C 3.675765 4.451850 5.913233 4.280109 2.220856 19 C 4.439255 4.407498 2.451854 4.839286 5.828564 20 C 4.747304 4.805848 2.442662 4.686887 6.174394 21 C 4.909165 2.534300 3.632313 6.128106 5.437432 22 C 3.914457 4.586227 6.197327 4.756418 2.438979 23 C 5.073498 5.090021 2.798169 5.180830 6.531313 24 C 4.941632 5.573369 7.050612 5.333493 3.584554 25 C 5.644210 3.478539 4.238766 6.574011 6.146726 26 C 6.172377 6.703830 8.343279 6.612450 4.731473 27 C 5.222224 5.834011 7.068971 5.375137 4.122399 28 C 7.364118 7.833565 9.448051 7.687341 5.979003 29 C 6.584775 7.100616 8.339029 6.647922 5.508028 30 C 7.546806 8.012321 9.451808 7.708001 6.309100 31 C 8.921245 9.334592 10.751229 9.014037 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767349 1.089858 2.829200 4.236719 3.129730 35 H 2.166750 4.187727 3.544567 1.090940 2.746534 36 H 2.172269 4.240208 2.698340 1.092990 3.442785 37 H 2.164360 4.703021 4.012902 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784899 3.750720 39 H 3.763580 3.871650 2.130677 3.648698 4.949807 40 H 5.148917 5.092491 3.427728 5.613985 6.467839 41 H 5.631539 5.712857 3.427753 5.394948 7.032607 42 H 5.102080 2.874217 3.940811 6.407418 5.623996 43 H 4.948575 5.465053 7.199217 5.796239 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359813 6.873607 8.608896 6.922657 4.862764 46 H 4.569132 5.243141 6.226817 4.610604 3.714443 47 H 8.303682 8.731736 10.430359 8.664060 6.875780 48 H 7.047575 7.537407 8.590362 6.974447 6.138393 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645977 6.824827 0.000000 19 C 1.385299 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159451 2.425487 0.000000 21 C 3.777037 4.309819 6.823148 4.539400 4.998121 22 C 6.662070 7.301168 1.373723 8.014514 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806372 1.470258 9.272541 9.174829 25 C 4.909012 4.344961 7.247175 5.582476 5.079246 26 C 9.131693 9.162806 2.511225 10.497579 10.528375 27 C 8.125564 7.591337 2.482171 9.426561 8.962035 28 C 10.328425 10.158299 3.780535 11.686703 11.536706 29 C 9.446764 8.760169 3.762194 10.730747 10.120519 30 C 10.475698 9.983809 4.273634 11.798669 11.357595 31 C 11.821386 11.201798 5.702372 13.129902 12.565838 32 H 2.737751 3.855378 4.307986 3.968570 4.822495 33 H 4.139715 4.492841 3.626025 5.471877 5.749543 34 H 2.893114 4.123379 4.791480 4.169901 5.118118 35 H 4.555163 3.846191 4.095794 5.573909 4.995634 36 H 3.354994 3.006757 5.346970 4.136709 3.847503 37 H 4.532971 4.634489 4.297231 5.494605 5.578274 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618387 3.867643 2.148591 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928695 3.401393 1.084146 42 H 3.709083 4.802745 7.097831 4.399686 5.370537 43 H 7.580688 8.340835 2.220199 8.922213 9.592992 44 H 5.795696 4.895662 7.950371 6.365758 5.536676 45 H 9.252878 9.552703 2.745428 10.621715 10.892873 46 H 7.366142 6.634745 2.669535 8.621608 7.993149 47 H 11.258011 11.186936 4.656069 12.625323 12.564325 48 H 9.788197 8.844334 4.629661 11.017181 10.171097 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 5.076291 8.854083 0.000000 24 C 7.812914 2.538932 9.809069 0.000000 25 C 2.090476 7.665116 5.632908 7.936450 0.000000 26 C 8.854205 3.027681 11.109466 1.403571 9.051433 27 C 7.977845 3.776787 9.771456 1.403093 7.746502 28 C 9.890445 4.411199 12.214864 2.425721 9.873948 29 C 9.111255 4.959014 11.006266 2.426446 8.687944 30 C 10.011958 5.219545 12.173840 2.803579 9.712899 31 C 11.236826 6.624655 13.444645 4.232337 10.787666 32 H 4.950060 4.212257 4.841755 5.688400 6.038216 33 H 3.199774 3.826418 6.132547 4.651846 3.870960 34 H 2.647396 4.612501 5.109530 6.054398 4.137541 35 H 6.407853 4.868181 5.731294 4.899206 6.525042 36 H 6.153338 5.780612 4.319315 6.397737 6.581120 37 H 7.009286 4.632292 5.934583 5.357807 7.592442 38 H 3.677856 5.671849 5.127317 5.626449 3.140401 39 H 4.690074 7.285650 3.373301 7.430869 4.281886 40 H 5.052405 8.513988 2.162603 9.986607 6.332229 41 H 5.781123 9.439605 2.145292 9.847980 5.544023 42 H 1.081150 6.945828 5.172672 8.202904 3.150063 43 H 7.615151 1.080629 9.825365 2.948837 8.472391 44 H 3.136139 8.483322 6.223776 8.498378 1.081456 45 H 9.006084 2.731115 11.352002 2.165335 9.430564 46 H 7.377038 4.041453 8.868270 2.147004 7.039360 47 H 10.741391 5.070965 13.204131 3.408789 10.785381 48 H 9.438597 5.900820 11.160631 3.409767 8.788896 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789066 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809154 6.141694 8.077177 7.520994 8.393964 33 H 5.726970 4.968721 6.830339 6.206152 7.042097 34 H 7.078049 6.518563 8.298469 7.825337 8.634202 35 H 6.239122 4.685581 7.179482 5.872999 7.027567 36 H 7.693893 6.363938 8.753213 7.604958 8.719589 37 H 6.520921 5.546299 7.618122 6.798646 7.744314 38 H 6.947276 5.287057 7.803170 6.362789 7.553244 39 H 8.816968 7.036596 9.704631 8.113012 9.396315 40 H 11.152727 10.249094 12.390756 11.580708 12.592616 41 H 11.227075 9.504552 12.162631 10.585333 11.875634 42 H 9.175558 8.528774 10.292088 9.718023 10.544345 43 H 2.920390 4.323108 4.256624 5.323680 5.300924 44 H 9.611990 8.158272 10.322249 8.977801 10.035291 45 H 1.084930 3.404840 2.130393 3.874737 3.388940 46 H 3.393437 1.084120 3.873114 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359726 3.254419 0.000000 34 H 9.995494 2.607707 1.779207 0.000000 35 H 8.269375 3.059453 4.260706 4.746758 0.000000 36 H 9.998985 2.497796 4.715416 4.528802 1.776171 37 H 9.053538 2.474964 4.853549 4.877971 1.774253 38 H 8.720701 4.034410 2.598003 3.460425 3.488485 39 H 10.545581 4.314898 4.529922 4.582021 3.542633 40 H 13.950590 4.493970 6.149612 4.651046 6.443963 41 H 13.021031 5.801974 6.602777 6.117936 5.556869 42 H 11.815339 4.914414 3.582834 2.547754 6.843736 43 H 6.635420 5.144821 4.667957 5.394810 5.924299 44 H 11.012740 6.969254 4.765678 5.189723 7.119830 45 H 4.581347 6.841898 5.914091 7.086274 6.709173 46 H 4.597525 5.574545 4.499199 6.023826 3.819724 47 H 2.675550 8.954851 7.709846 9.131295 8.201707 48 H 2.676028 8.049935 6.707691 8.356692 6.084950 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987560 4.819921 0.000000 39 H 3.163709 4.706426 2.416180 0.000000 40 H 4.939748 6.139083 6.057678 4.950980 0.000000 41 H 4.517944 6.285416 4.772616 2.499322 4.300204 42 H 6.420311 7.186799 4.508975 5.358827 4.694178 43 H 6.815410 5.592009 6.667449 8.346790 9.353494 44 H 7.264909 8.338174 3.664635 4.667074 7.150659 45 H 8.008601 6.741233 7.464075 9.318921 11.187833 46 H 5.528018 4.925043 4.392344 6.023719 9.496623 47 H 9.741248 8.536169 8.827685 10.760021 13.291308 48 H 7.847389 7.205742 6.459227 8.091220 11.925064 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485037 7.610282 0.000000 44 H 5.812580 4.167134 9.292787 0.000000 45 H 11.663419 9.204671 2.256704 10.073745 0.000000 46 H 8.488611 7.991694 4.794792 7.426457 4.297770 47 H 13.212232 11.095442 4.704872 11.240447 2.452716 48 H 10.531443 10.134373 6.345751 8.960342 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624630 0.0595237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798027131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3543 2987. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3155 592. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000606 -0.000003051 -0.000002173 2 9 0.000000418 -0.000002208 -0.000000459 3 9 -0.000000233 0.000001485 0.000000278 4 8 -0.000000307 0.000001481 0.000000631 5 7 0.000000254 -0.000000854 0.000002742 6 7 0.000000111 -0.000000183 -0.000001469 7 7 -0.000000392 0.000000344 0.000004001 8 7 -0.000000162 -0.000000715 0.000005318 9 7 -0.000000319 0.000002240 -0.000000604 10 6 -0.000000010 0.000000119 0.000000211 11 6 0.000000083 -0.000000314 -0.000001566 12 6 0.000000140 -0.000001175 0.000001445 13 6 -0.000000052 0.000000447 0.000000127 14 6 -0.000000103 0.000001048 -0.000002733 15 6 0.000000136 -0.000001167 -0.000001580 16 6 0.000000084 -0.000000715 -0.000000138 17 6 -0.000000361 0.000001982 0.000000559 18 6 0.000000313 -0.000001236 -0.000001578 19 6 0.000000090 -0.000000393 -0.000000097 20 6 -0.000000441 0.000002351 0.000000598 21 6 0.000000373 -0.000002039 0.000004052 22 6 0.000000537 -0.000002804 -0.000002002 23 6 -0.000000237 0.000001165 0.000000172 24 6 0.000000106 -0.000000496 -0.000001430 25 6 0.000000096 0.000000165 0.000005004 26 6 0.000000260 -0.000001383 -0.000001667 27 6 -0.000000153 0.000001083 -0.000000905 28 6 0.000000195 -0.000000677 -0.000001436 29 6 -0.000000317 0.000001788 -0.000000727 30 6 -0.000000116 0.000000926 -0.000000999 31 6 -0.000000381 0.000001587 -0.000000694 32 1 0.000000276 -0.000001282 -0.000001987 33 1 0.000000167 -0.000001458 0.000001407 34 1 0.000000426 -0.000002403 0.000000981 35 1 -0.000000291 0.000002002 -0.000002401 36 1 -0.000000204 0.000001551 -0.000002725 37 1 -0.000000027 0.000000692 -0.000003976 38 1 -0.000000291 0.000001498 0.000001783 39 1 -0.000000546 0.000002899 0.000000796 40 1 0.000000229 -0.000001329 -0.000000383 41 1 -0.000000644 0.000003554 0.000000842 42 1 0.000000379 -0.000002884 0.000003675 43 1 0.000000703 -0.000003759 -0.000002175 44 1 -0.000000391 0.000001292 0.000006044 45 1 0.000000529 -0.000002606 -0.000002052 46 1 -0.000000285 0.000001765 -0.000000713 47 1 0.000000277 -0.000001367 -0.000001670 48 1 -0.000000525 0.000003032 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001650 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 0.000000038 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= 6.73D-11 DEPred=-2.69D-12 R=-2.51D+01 Trust test=-2.51D+01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.48364942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22152 0.77848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 -0.00000 -0.00000 0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.95204 -0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84553 -0.00000 -0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 0.00000 0.00000 -0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 -0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 0.00000 -0.00000 0.00000 2.59596 R33 2.77838 -0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 -0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 0.00000 -0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 -0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 0.00000 -0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 0.00000 0.00000 -0.00000 0.00000 1.79340 A8 1.79159 -0.00000 -0.00000 0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93172 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 0.00000 -0.00000 1.91904 A13 1.90805 0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 0.00000 -0.00000 -0.00000 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0.00000 1.92737 A55 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A56 2.21162 0.00000 -0.00000 0.00000 0.00000 2.21162 A57 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A58 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A59 2.25407 -0.00000 0.00000 -0.00000 0.00000 2.25407 A60 2.06910 -0.00000 -0.00000 0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 -0.00000 0.00000 2.08516 A62 2.12892 -0.00000 -0.00000 0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 -0.00000 -0.00000 0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 -0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 -0.00000 0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 -0.00000 0.00000 2.12288 A68 2.15801 -0.00000 -0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10154 0.00000 0.00000 -0.00000 0.00000 2.10154 A71 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A72 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A73 2.07346 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0.00574 D25 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D26 0.00704 0.00000 -0.00000 0.00000 -0.00000 0.00704 D27 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D29 3.13830 -0.00000 -0.00000 0.00000 0.00000 3.13830 D30 -0.92028 0.00000 0.00000 -0.00000 0.00000 -0.92028 D31 1.24953 0.00000 0.00000 -0.00000 0.00000 1.24953 D32 -2.98550 0.00000 0.00000 -0.00000 0.00000 -2.98550 D33 -2.99049 0.00000 0.00000 -0.00000 0.00000 -2.99049 D34 -0.82067 0.00000 0.00000 -0.00000 0.00000 -0.82067 D35 1.22748 0.00000 0.00000 -0.00000 0.00000 1.22749 D36 1.17589 0.00000 0.00000 -0.00000 0.00000 1.17589 D37 -2.93749 0.00000 0.00000 -0.00000 0.00000 -2.93748 D38 -0.88933 -0.00000 0.00000 -0.00000 0.00000 -0.88933 D39 1.15859 -0.00000 -0.00000 0.00000 -0.00000 1.15859 D40 -0.92604 0.00000 -0.00000 0.00000 0.00000 -0.92604 D41 -3.02601 0.00000 -0.00000 0.00000 0.00000 -3.02601 D42 -3.07387 -0.00000 -0.00000 0.00000 -0.00000 -3.07387 D43 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0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 -0.00000 0.00000 -0.00000 -0.00233 D99 -0.00204 -0.00000 -0.00000 0.00000 -0.00000 -0.00204 D100 3.13795 -0.00000 -0.00000 0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 -0.00000 -0.00000 -0.00000 -3.13770 D102 0.00962 0.00000 -0.00000 -0.00000 -0.00000 0.00962 D103 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D104 -3.13251 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D105 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D110 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D111 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D112 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D115 3.14012 -0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D118 -3.14119 -0.00000 -0.00000 0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.243518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750074 -1.716857 2.570091 2 9 0 -3.569146 -1.124039 1.740377 3 9 0 -7.011471 -1.113619 -1.428649 4 8 0 -0.871649 0.275434 -1.264316 5 7 0 -2.122071 2.042591 0.714918 6 7 0 1.547887 -1.021099 0.236557 7 7 0 -1.813703 2.737685 -0.402169 8 7 0 -3.474253 3.765181 0.724575 9 7 0 8.648130 0.957597 -1.666382 10 6 0 -1.559276 -0.214787 -0.140716 11 6 0 -0.888224 -1.566555 0.262691 12 6 0 -1.431731 0.804100 1.016677 13 6 0 -3.037258 -0.461103 -0.474548 14 6 0 -0.806522 -2.523765 -0.929599 15 6 0 0.476515 -1.386709 0.873059 16 6 0 -3.968857 -0.899539 0.467974 17 6 0 -3.518350 -0.256812 -1.770157 18 6 0 2.650208 -0.972060 1.061023 19 6 0 -5.304775 -1.125915 0.179653 20 6 0 -4.850673 -0.470474 -2.111018 21 6 0 -3.113235 2.666952 1.370231 22 6 0 2.403008 -1.318220 2.367232 23 6 0 -5.723120 -0.901928 -1.123829 24 6 0 3.945440 -0.566070 0.496041 25 6 0 -2.654863 3.758619 -0.352629 26 6 0 5.122860 -0.581296 1.259889 27 6 0 4.015298 -0.150072 -0.842142 28 6 0 6.332360 -0.190503 0.709785 29 6 0 5.219911 0.242453 -1.403868 30 6 0 6.388327 0.225270 -0.629188 31 6 0 7.633875 0.628830 -1.201114 32 1 0 -1.530540 -2.010849 1.029110 33 1 0 -0.372760 1.027421 1.169508 34 1 0 -1.852054 0.410588 1.942024 35 1 0 -0.151250 -2.114469 -1.699824 36 1 0 -1.797561 -2.688156 -1.360229 37 1 0 -0.407127 -3.488995 -0.607496 38 1 0 -1.065083 1.231403 -1.326230 39 1 0 -2.813437 0.072253 -2.525211 40 1 0 -5.990430 -1.464576 0.947118 41 1 0 -5.210730 -0.308495 -3.120719 42 1 0 -3.527658 2.296585 2.297576 43 1 0 3.086170 -1.357557 3.203595 44 1 0 -2.668035 4.520416 -1.120117 45 1 0 5.101866 -0.906012 2.294873 46 1 0 3.106806 -0.138526 -1.433602 47 1 0 7.236300 -0.207110 1.309206 48 1 0 5.262401 0.563609 -2.439252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437963 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615397 4.273546 6.297133 0.000000 5 N 5.081765 3.629482 6.201836 2.933218 0.000000 6 N 2.562414 5.334426 8.720326 3.128542 4.804542 7 N 5.937190 4.752367 6.550038 2.773705 1.351344 8 N 7.162654 4.994530 6.399295 4.786185 2.189932 9 N 9.353058 12.853055 15.797770 9.552653 11.083547 10 C 3.864944 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840941 12 C 3.678123 2.968164 6.386764 2.407511 1.449651 13 C 5.019026 2.372400 4.138896 2.419934 2.919054 14 C 3.914322 4.089022 6.382708 2.819893 5.028590 15 C 1.750357 4.145915 7.838519 3.024672 4.305550 16 C 5.230221 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538211 6.258193 9.978303 4.400786 5.655312 19 C 6.536406 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965115 3.836205 6.109229 4.205342 1.342262 22 C 1.712383 6.008101 10.152979 5.143078 5.873801 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637323 11.138139 5.197243 6.608155 25 C 7.079317 5.390448 6.623938 4.017910 2.090042 26 C 4.703975 8.722178 12.439999 6.560467 7.724688 27 C 4.975926 8.071047 11.084316 4.923570 6.700709 28 C 6.078850 9.998671 13.545585 7.484111 8.744377 29 C 6.293702 9.434039 12.306350 6.093248 7.850761 30 C 6.767359 10.324085 13.490231 7.287877 8.805462 31 C 8.192127 11.714631 14.750391 8.513097 10.042329 32 H 2.768077 2.334148 6.073401 3.304698 4.108406 33 H 3.279246 3.895068 7.443585 2.595741 2.072996 34 H 3.419292 2.311740 6.348561 3.355605 2.059644 35 H 4.382083 4.949540 6.938146 2.533827 5.195793 36 H 4.783438 3.898556 5.446898 3.106345 5.176052 37 H 3.817936 4.593896 7.066403 3.849431 5.940391 38 H 5.212326 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854692 40 H 6.937729 2.570573 2.609591 5.841233 5.226695 41 H 8.360621 5.195206 2.598845 4.755505 5.457062 42 H 5.872051 3.465957 6.136057 4.881241 2.131899 43 H 2.446991 6.818266 11.112134 6.188151 6.699275 44 H 8.012783 6.391737 7.120603 4.611688 3.131301 45 H 4.435235 8.691458 12.674409 7.053122 7.960891 46 H 4.906615 7.457460 10.165154 4.003514 6.059255 47 H 6.777927 10.852848 14.536732 8.520252 9.643310 48 H 7.117243 9.915325 12.429093 6.252207 8.164962 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954748 2.254490 0.000000 9 N 7.612480 10.687230 12.670886 0.000000 10 C 3.232173 2.974925 4.500667 10.387169 0.000000 11 C 2.496566 4.452531 5.943760 10.051602 1.562155 12 C 3.580232 2.428534 3.609047 10.431968 1.547241 13 C 4.673630 3.425575 4.414785 11.831376 1.535104 14 C 3.026742 5.382885 7.028792 10.102137 2.553499 15 C 1.298708 4.886914 6.494042 8.872419 2.558435 16 C 5.522934 4.316391 4.697881 12.930305 2.577881 17 C 5.502527 3.707321 4.733081 12.227379 2.548493 18 C 1.377410 5.985786 7.750075 6.865667 4.442679 19 C 6.853700 5.239609 5.250769 14.227875 3.868017 20 C 6.837827 4.736627 5.279762 13.581413 3.844575 21 C 6.050868 2.198907 1.324127 12.266728 3.605852 22 C 2.315013 6.473067 7.942385 7.775019 4.817372 23 C 7.398135 5.389909 5.500537 14.501207 4.333159 24 C 2.454107 6.699948 8.594405 5.395639 5.552546 25 C 6.391866 1.323749 1.353444 11.718759 4.127126 26 C 3.744471 7.867272 9.648252 4.833093 6.837175 27 C 2.830265 6.519967 8.595183 4.834194 5.618903 28 C 4.879038 8.727489 10.574370 3.510996 7.937371 29 C 4.215604 7.530027 9.619167 3.511841 6.911006 30 C 5.072752 8.581204 10.565705 2.592061 7.974751 31 C 6.467489 9.712997 11.701943 1.163303 9.292479 32 H 3.329332 4.967626 6.101908 10.939957 2.143632 33 H 2.959006 2.733402 4.160835 9.456405 2.160460 34 H 4.064228 3.303346 3.920077 11.116370 2.194224 35 H 2.798588 5.290657 7.175677 9.320289 2.832340 36 H 4.064583 5.509799 6.985933 11.067868 2.767950 37 H 3.259603 6.386873 7.987786 10.143525 3.502252 38 H 3.787305 1.919167 4.053385 9.723023 1.934201 39 H 5.276735 3.551239 4.963416 11.527746 2.709451 40 H 7.584708 6.076564 5.807842 15.066013 4.730802 41 H 7.580106 5.311263 5.864850 13.992357 4.714054 42 H 6.404373 3.228132 2.152663 12.874613 4.015817 43 H 3.358992 7.333572 8.684879 7.746742 5.836995 44 H 7.093868 2.103204 2.150176 11.876349 4.960919 45 H 4.108610 8.268957 9.891192 5.633876 7.126058 46 H 2.449203 5.792051 7.950283 5.653489 4.842489 47 H 5.845613 9.669703 11.438392 3.493412 8.914286 48 H 4.844468 7.677732 9.827970 3.495098 7.240473 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072106 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819907 4.490297 17 C 3.572879 3.639500 1.397064 3.633129 4.921607 18 C 3.675766 4.451846 5.913232 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747304 4.805848 2.442662 4.686888 6.174394 21 C 4.909165 2.534299 3.632314 6.128106 5.437431 22 C 3.914456 4.586226 6.197326 4.756418 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573365 7.050612 5.333494 3.584554 25 C 5.644210 3.478539 4.238766 6.574010 6.146726 26 C 6.172379 6.703815 8.343275 6.612458 4.731473 27 C 5.222223 5.834019 7.068975 5.375130 4.122399 28 C 7.364119 7.833552 9.448048 7.687349 5.979004 29 C 6.584773 7.100622 8.339033 6.647916 5.508028 30 C 7.546806 8.012317 9.451808 7.708002 6.309100 31 C 8.921245 9.334588 10.751229 9.014037 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767349 1.089858 2.829200 4.236719 3.129728 35 H 2.166750 4.187726 3.544568 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784899 3.750721 39 H 3.763580 3.871651 2.130677 3.648698 4.949808 40 H 5.148917 5.092491 3.427728 5.613988 6.467838 41 H 5.631539 5.712857 3.427753 5.394949 7.032607 42 H 5.102080 2.874217 3.940812 6.407419 5.623994 43 H 4.948575 5.465052 7.199217 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982484 45 H 6.359816 6.873584 8.608889 6.922672 4.862766 46 H 4.569129 5.243161 6.226826 4.610588 3.714442 47 H 8.303684 8.731717 10.430353 8.664070 6.875781 48 H 7.047573 7.537420 8.590369 6.974436 6.138392 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824827 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159451 2.425487 0.000000 21 C 3.777037 4.309820 6.823144 4.539401 4.998122 22 C 6.662068 7.301169 1.373723 8.014512 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921369 7.806373 1.470258 9.272541 9.174830 25 C 4.909012 4.344961 7.247173 5.582475 5.079246 26 C 9.131688 9.162804 2.511225 10.497575 10.528374 27 C 8.125567 7.591342 2.482171 9.426564 8.962040 28 C 10.328421 10.158297 3.780535 11.686700 11.536704 29 C 9.446767 8.760174 3.762194 10.730750 10.120524 30 C 10.475697 9.983811 4.273634 11.798668 11.357597 31 C 11.821386 11.201799 5.702372 13.129901 12.565840 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626021 5.471877 5.749543 34 H 2.893114 4.123379 4.791476 4.169901 5.118118 35 H 4.555165 3.846193 4.095795 5.573912 4.995637 36 H 3.354997 3.006757 5.346971 4.136712 3.847505 37 H 4.532972 4.634489 4.297233 5.494607 5.578275 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084146 42 H 3.709084 4.802747 7.097826 4.399687 5.370538 43 H 7.580686 8.340835 2.220199 8.922210 9.592992 44 H 5.795695 4.895662 7.950369 6.365757 5.536676 45 H 9.252871 9.552699 2.745429 10.621709 10.892870 46 H 7.366149 6.634754 2.669535 8.621614 7.993157 47 H 11.258005 11.186932 4.656070 12.625318 12.564323 48 H 9.788202 8.844342 4.629661 11.017185 10.171103 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 5.076292 8.854082 0.000000 24 C 7.812908 2.538932 9.809069 0.000000 25 C 2.090476 7.665116 5.632908 7.936446 0.000000 26 C 8.854182 3.027681 11.109464 1.403571 9.051411 27 C 7.977857 3.776788 9.771460 1.403093 7.746518 28 C 9.890425 4.411199 12.214862 2.425721 9.873928 29 C 9.111265 4.959015 11.006269 2.426446 8.687957 30 C 10.011952 5.219546 12.173841 2.803580 9.712895 31 C 11.236820 6.624655 13.444646 4.232337 10.787661 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826417 6.132547 4.651841 3.870960 34 H 2.647396 4.612498 5.109531 6.054393 4.137541 35 H 6.407853 4.868181 5.731297 4.899207 6.525042 36 H 6.153340 5.780612 4.319317 6.397738 6.581119 37 H 7.009286 4.632292 5.934584 5.357810 7.592442 38 H 3.677856 5.671851 5.127317 5.626448 3.140401 39 H 4.690075 7.285651 3.373301 7.430871 4.281886 40 H 5.052405 8.513986 2.162603 9.986606 6.332229 41 H 5.781124 9.439605 2.145292 9.847982 5.544023 42 H 1.081150 6.945824 5.172674 8.202897 3.150063 43 H 7.615150 1.080629 9.825364 2.948837 8.472393 44 H 3.136139 8.483322 6.223775 8.498374 1.081456 45 H 9.006049 2.731114 11.351998 2.165335 9.430530 46 H 7.377066 4.041454 8.868277 2.147004 7.039395 47 H 10.741361 5.070965 13.204128 3.408790 10.785351 48 H 9.438618 5.900822 11.160637 3.409767 8.788923 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789066 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809155 6.141693 8.077179 7.520993 8.393964 33 H 5.726952 4.968730 6.830323 6.206159 7.042092 34 H 7.078034 6.518569 8.298455 7.825341 8.634197 35 H 6.239130 4.685573 7.179489 5.872993 7.027567 36 H 7.693900 6.363932 8.753220 7.604952 8.719589 37 H 6.520935 5.546288 7.618134 6.798638 7.744316 38 H 6.947267 5.287068 7.803162 6.362798 7.553244 39 H 8.816967 7.036602 9.704630 8.113018 9.396317 40 H 11.152722 10.249096 12.390752 11.580710 12.592615 41 H 11.227075 9.504557 12.162631 10.585338 11.875637 42 H 9.175536 8.528784 10.292067 9.718030 10.544338 43 H 2.920390 4.323110 4.256625 5.323682 5.300925 44 H 9.611969 8.158289 10.322229 8.977816 10.035287 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873114 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359720 3.254420 0.000000 34 H 9.995489 2.607707 1.779207 0.000000 35 H 8.269375 3.059453 4.260705 4.746757 0.000000 36 H 9.998985 2.497796 4.715415 4.528803 1.776171 37 H 9.053539 2.474964 4.853548 4.877972 1.774253 38 H 8.720701 4.034410 2.598004 3.460426 3.488484 39 H 10.545583 4.314897 4.529922 4.582021 3.542635 40 H 13.950589 4.493969 6.149612 4.651046 6.443965 41 H 13.021034 5.801972 6.602777 6.117937 5.556872 42 H 11.815332 4.914415 3.582834 2.547754 6.843737 43 H 6.635421 5.144820 4.667957 5.394808 5.924298 44 H 11.012736 6.969254 4.765678 5.189723 7.119830 45 H 4.581346 6.841902 5.914063 7.086250 6.709187 46 H 4.597525 5.574542 4.499222 6.023843 3.819706 47 H 2.675550 8.954853 7.709823 9.131275 8.201717 48 H 2.676028 8.049932 6.707706 8.356703 6.084938 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163707 4.706426 2.416180 0.000000 40 H 4.939752 6.139085 6.057678 4.950980 0.000000 41 H 4.517945 6.285417 4.772616 2.499322 4.300204 42 H 6.420313 7.186799 4.508975 5.358828 4.694179 43 H 6.815410 5.592008 6.667452 8.346791 9.353491 44 H 7.264908 8.338174 3.664635 4.667075 7.150658 45 H 8.008615 6.741258 7.464060 9.318918 11.187827 46 H 5.528003 4.925020 4.392368 6.023729 9.496628 47 H 9.741259 8.536187 8.827672 10.760018 13.291302 48 H 7.847378 7.205725 6.459244 8.091228 11.925068 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485037 7.610279 0.000000 44 H 5.812580 4.167134 9.292789 0.000000 45 H 11.663417 9.204636 2.256701 10.073710 0.000000 46 H 8.488619 7.991719 4.794795 7.426494 4.297770 47 H 13.212231 11.095411 4.704872 11.240416 2.452715 48 H 10.531450 10.134392 6.345753 8.960372 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9798429683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2422 768. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000600 -0.000003065 -0.000002145 2 9 0.000000406 -0.000002205 -0.000000482 3 9 -0.000000280 0.000001478 0.000000259 4 8 -0.000000299 0.000001480 0.000000625 5 7 0.000000101 -0.000000890 0.000002950 6 7 0.000000087 -0.000000249 -0.000001458 7 7 -0.000000225 0.000000341 0.000003852 8 7 -0.000000031 -0.000000896 0.000005354 9 7 -0.000000346 0.000002226 -0.000000591 10 6 -0.000000036 0.000000091 0.000000212 11 6 0.000000082 -0.000000334 -0.000001567 12 6 0.000000178 -0.000001225 0.000001394 13 6 -0.000000102 0.000000444 0.000000157 14 6 -0.000000117 0.000001057 -0.000002733 15 6 0.000000187 -0.000001095 -0.000001616 16 6 0.000000137 -0.000000692 -0.000000168 17 6 -0.000000323 0.000001983 0.000000604 18 6 0.000000259 -0.000001217 -0.000001603 19 6 0.000000094 -0.000000394 -0.000000092 20 6 -0.000000432 0.000002359 0.000000561 21 6 0.000000318 -0.000001893 0.000003962 22 6 0.000000541 -0.000002799 -0.000001965 23 6 -0.000000216 0.000001154 0.000000229 24 6 0.000000122 -0.000000502 -0.000001418 25 6 -0.000000095 0.000000288 0.000005087 26 6 0.000000311 -0.000001381 -0.000001666 27 6 -0.000000153 0.000001104 -0.000000937 28 6 0.000000181 -0.000000671 -0.000001512 29 6 -0.000000257 0.000001804 -0.000000684 30 6 -0.000000109 0.000000921 -0.000000985 31 6 -0.000000395 0.000001587 -0.000000692 32 1 0.000000288 -0.000001294 -0.000001984 33 1 0.000000188 -0.000001440 0.000001410 34 1 0.000000418 -0.000002395 0.000000971 35 1 -0.000000295 0.000002000 -0.000002393 36 1 -0.000000203 0.000001548 -0.000002727 37 1 -0.000000025 0.000000687 -0.000003978 38 1 -0.000000292 0.000001519 0.000001789 39 1 -0.000000545 0.000002904 0.000000787 40 1 0.000000234 -0.000001330 -0.000000383 41 1 -0.000000651 0.000003554 0.000000831 42 1 0.000000407 -0.000002871 0.000003611 43 1 0.000000717 -0.000003762 -0.000002165 44 1 -0.000000373 0.000001263 0.000006050 45 1 0.000000512 -0.000002623 -0.000002046 46 1 -0.000000300 0.000001776 -0.000000713 47 1 0.000000267 -0.000001382 -0.000001672 48 1 -0.000000535 0.000003037 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001649 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 0.000000018 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= -2.36D-11 DEPred=-7.24D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.45803843D-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= 5.38259586D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 -0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R29 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 0.00000 0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R47 2.65158 -0.00000 0.00000 -0.00000 -0.00000 2.65158 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 0.00000 0.00000 0.00000 0.00000 2.27499 A6 1.95720 0.00000 0.00000 -0.00000 -0.00000 1.95720 A7 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 1.85466 A18 1.91978 -0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 -0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 -0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A24 1.89548 0.00000 0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 -0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A32 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89081 -0.00000 0.00000 0.00000 0.00000 1.89081 A36 1.98160 -0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04170 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2.10607 A59 2.25407 0.00000 0.00000 0.00000 0.00000 2.25407 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 A62 2.12892 -0.00000 0.00000 -0.00000 -0.00000 2.12892 A63 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A64 2.08544 0.00000 0.00000 -0.00000 -0.00000 2.08544 A65 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 A66 2.00229 -0.00000 0.00000 -0.00000 -0.00000 2.00229 A67 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A68 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A71 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07174 A72 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A75 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 -0.00000 0.00000 -0.00000 -0.00000 2.09893 A77 2.09279 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.556435D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716870 2.570088 2 9 0 -3.569144 -1.124035 1.740380 3 9 0 -7.011474 -1.113614 -1.428640 4 8 0 -0.871650 0.275428 -1.264321 5 7 0 -2.122064 2.042591 0.714912 6 7 0 1.547885 -1.021101 0.236557 7 7 0 -1.813698 2.737680 -0.402177 8 7 0 -3.474240 3.765185 0.724569 9 7 0 8.648124 0.957615 -1.666374 10 6 0 -1.559276 -0.214790 -0.140719 11 6 0 -0.888225 -1.566559 0.262690 12 6 0 -1.431727 0.804098 1.016673 13 6 0 -3.037258 -0.461104 -0.474547 14 6 0 -0.806524 -2.523770 -0.929600 15 6 0 0.476514 -1.386714 0.873058 16 6 0 -3.968857 -0.899536 0.467976 17 6 0 -3.518353 -0.256815 -1.770156 18 6 0 2.650206 -0.972065 1.061022 19 6 0 -5.304776 -1.125911 0.179659 20 6 0 -4.850677 -0.470474 -2.111014 21 6 0 -3.113224 2.666956 1.370227 22 6 0 2.403008 -1.318231 2.367230 23 6 0 -5.723122 -0.901926 -1.123823 24 6 0 3.945438 -0.566071 0.496043 25 6 0 -2.654854 3.758618 -0.352637 26 6 0 5.122858 -0.581299 1.259890 27 6 0 4.015295 -0.150065 -0.842138 28 6 0 6.332358 -0.190501 0.709787 29 6 0 5.219907 0.242464 -1.403863 30 6 0 6.388324 0.225278 -0.629184 31 6 0 7.633870 0.628843 -1.201108 32 1 0 -1.530542 -2.010851 1.029109 33 1 0 -0.372755 1.027418 1.169501 34 1 0 -1.852049 0.410589 1.942021 35 1 0 -0.151251 -2.114476 -1.699824 36 1 0 -1.797564 -2.688159 -1.360230 37 1 0 -0.407132 -3.489000 -0.607495 38 1 0 -1.065082 1.231397 -1.326235 39 1 0 -2.813440 0.072248 -2.525212 40 1 0 -5.990430 -1.464569 0.947126 41 1 0 -5.210734 -0.308497 -3.120715 42 1 0 -3.527646 2.296593 2.297574 43 1 0 3.086169 -1.357570 3.203592 44 1 0 -2.668026 4.520413 -1.120127 45 1 0 5.101865 -0.906020 2.294872 46 1 0 3.106803 -0.138517 -1.433598 47 1 0 7.236298 -0.207110 1.309207 48 1 0 5.262397 0.563625 -2.439246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437962 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615401 4.273546 6.297133 0.000000 5 N 5.081771 3.629482 6.201837 2.933218 0.000000 6 N 2.562413 5.334423 8.720326 3.128542 4.804536 7 N 5.937196 4.752367 6.550037 2.773704 1.351344 8 N 7.162659 4.994532 6.399298 4.786185 2.189932 9 N 9.353058 12.853049 15.797770 9.552650 11.083531 10 C 3.864946 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840940 12 C 3.678129 2.968164 6.386764 2.407511 1.449651 13 C 5.019027 2.372400 4.138896 2.419934 2.919055 14 C 3.914319 4.089024 6.382710 2.819892 5.028590 15 C 1.750356 4.145913 7.838518 3.024674 4.305549 16 C 5.230221 1.352472 3.591727 3.738193 3.482489 17 C 6.260107 3.616423 3.612843 2.746669 3.662302 18 C 2.538211 6.258189 9.978303 4.400787 5.655308 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663334 21 C 5.965120 3.836207 6.109233 4.205343 1.342262 22 C 1.712383 6.008098 10.152978 5.143082 5.873802 23 C 7.497425 3.590629 1.340737 4.994266 5.001874 24 C 3.979492 7.637319 11.138139 5.197243 6.608147 25 C 7.079323 5.390449 6.623939 4.017909 2.090042 26 C 4.703975 8.722174 12.439999 6.560468 7.724681 27 C 4.975926 8.071043 11.084316 4.923567 6.700696 28 C 6.078850 9.998666 13.545585 7.484111 8.744368 29 C 6.293702 9.434034 12.306350 6.093244 7.850746 30 C 6.767359 10.324080 13.490231 7.287875 8.805448 31 C 8.192127 11.714626 14.750391 8.513094 10.042314 32 H 2.768076 2.334148 6.073400 3.304698 4.108407 33 H 3.279253 3.895067 7.443585 2.595742 2.072996 34 H 3.419297 2.311740 6.348561 3.355605 2.059644 35 H 4.382080 4.949542 6.938150 2.533826 5.195792 36 H 4.783436 3.898559 5.446901 3.106343 5.176052 37 H 3.817932 4.593898 7.066404 3.849430 5.940391 38 H 5.212331 4.606790 6.392898 0.977305 2.437526 39 H 6.470058 4.494158 4.498025 2.324151 3.854693 40 H 6.937727 2.570573 2.609591 5.841233 5.226696 41 H 8.360621 5.195206 2.598845 4.755505 5.457063 42 H 5.872055 3.465960 6.136062 4.881242 2.131899 43 H 2.446991 6.818263 11.112133 6.188155 6.699278 44 H 8.012789 6.391737 7.120603 4.611687 3.131302 45 H 4.435235 8.691455 12.674409 7.053124 7.960888 46 H 4.906615 7.457456 10.165155 4.003510 6.059240 47 H 6.777927 10.852844 14.536731 8.520252 9.643302 48 H 7.117242 9.915320 12.429093 6.252202 8.164944 6 7 8 9 10 6 N 0.000000 7 N 5.082978 0.000000 8 N 6.954742 2.254490 0.000000 9 N 7.612480 10.687214 12.670864 0.000000 10 C 3.232171 2.974924 4.500668 10.387164 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580227 2.428534 3.609047 10.431956 1.547241 13 C 4.673629 3.425574 4.414787 11.831373 1.535104 14 C 3.026744 5.382883 7.028793 10.102141 2.553499 15 C 1.298708 4.886914 6.494041 8.872418 2.558435 16 C 5.522932 4.316390 4.697883 12.930301 2.577881 17 C 5.502527 3.707320 4.733084 12.227378 2.548493 18 C 1.377410 5.985783 7.750070 6.865667 4.442678 19 C 6.853699 5.239609 5.250772 14.227872 3.868017 20 C 6.837827 4.736626 5.279765 13.581413 3.844575 21 C 6.050861 2.198907 1.324127 12.266708 3.605852 22 C 2.315013 6.473070 7.942386 7.775019 4.817373 23 C 7.398134 5.389908 5.500540 14.501206 4.333159 24 C 2.454107 6.699941 8.594395 5.395639 5.552543 25 C 6.391861 1.323749 1.353444 11.718739 4.127126 26 C 3.744471 7.867267 9.648243 4.833092 6.837174 27 C 2.830265 6.519954 8.595167 4.834193 5.618899 28 C 4.879039 8.727481 10.574357 3.510996 7.937369 29 C 4.215604 7.530012 9.619147 3.511841 6.911001 30 C 5.072752 8.581192 10.565688 2.592061 7.974747 31 C 6.467489 9.712982 11.701923 1.163303 9.292474 32 H 3.329333 4.967626 6.101909 10.939957 2.143632 33 H 2.958999 2.733402 4.160835 9.456391 2.160460 34 H 4.064222 3.303346 3.920077 11.116358 2.194224 35 H 2.798590 5.290655 7.175677 9.320293 2.832340 36 H 4.064584 5.509797 6.985934 11.067872 2.767950 37 H 3.259607 6.386871 7.987787 10.143533 3.502252 38 H 3.787303 1.919166 4.053385 9.723015 1.934201 39 H 5.276736 3.551238 4.963418 11.527746 2.709451 40 H 7.584707 6.076563 5.807845 15.066009 4.730802 41 H 7.580107 5.311262 5.864853 13.992359 4.714054 42 H 6.404366 3.228132 2.152663 12.874592 4.015818 43 H 3.358992 7.333577 8.684880 7.746742 5.836996 44 H 7.093863 2.103204 2.150176 11.876329 4.960919 45 H 4.108610 8.268956 9.891188 5.633876 7.126058 46 H 2.449203 5.792035 7.950265 5.653489 4.842483 47 H 5.845613 9.669697 11.438381 3.493412 8.914284 48 H 4.844468 7.677713 9.827947 3.495098 7.240468 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530258 0.000000 14 C 1.531170 3.905581 3.072107 0.000000 15 C 1.505791 2.908895 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819909 4.490296 17 C 3.572879 3.639500 1.397064 3.633130 4.921607 18 C 3.675766 4.451842 5.913232 4.280111 2.220856 19 C 4.439255 4.407498 2.451854 4.839290 5.828562 20 C 4.747304 4.805848 2.442662 4.686890 6.174394 21 C 4.909165 2.534299 3.632316 6.128108 5.437430 22 C 3.914456 4.586227 6.197327 4.756417 2.438979 23 C 5.073499 5.090021 2.798169 5.180834 6.531313 24 C 4.941632 5.573358 7.050611 5.333497 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172379 6.703810 8.343274 6.612460 4.731474 27 C 5.222223 5.834009 7.068973 5.375134 4.122399 28 C 7.364119 7.833544 9.448046 7.687351 5.979004 29 C 6.584774 7.100610 8.339030 6.647921 5.508028 30 C 7.546806 8.012307 9.451805 7.708006 6.309100 31 C 8.921245 9.334577 10.751226 9.014042 7.719610 32 H 1.094241 2.816710 2.633038 2.150308 2.107646 33 H 2.795841 1.093000 3.466723 4.147929 2.576271 34 H 2.767349 1.089858 2.829200 4.236719 3.129727 35 H 2.166750 4.187726 3.544570 1.090940 2.746534 36 H 2.172269 4.240208 2.698342 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222502 2.409612 2.734851 3.784897 3.750722 39 H 3.763580 3.871651 2.130677 3.648698 4.949809 40 H 5.148917 5.092491 3.427728 5.613990 6.467837 41 H 5.631539 5.712858 3.427753 5.394950 7.032608 42 H 5.102081 2.874217 3.940816 6.407422 5.623993 43 H 4.948575 5.465054 7.199217 5.796237 3.498934 44 H 6.490848 4.461541 5.036727 7.288485 6.982484 45 H 6.359816 6.873582 8.608889 6.922673 4.862766 46 H 4.569130 5.243148 6.226823 4.610594 3.714442 47 H 8.303684 8.731710 10.430352 8.664072 6.875781 48 H 7.047573 7.537406 8.590366 6.974442 6.138392 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645973 6.824828 0.000000 19 C 1.385298 2.783597 8.005137 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777040 4.309823 6.823138 4.539404 4.998125 22 C 6.662066 7.301170 1.373723 8.014511 8.566756 23 C 2.368814 2.386404 8.653964 1.387173 1.386311 24 C 7.921367 7.806374 1.470258 9.272539 9.174831 25 C 4.909013 4.344961 7.247169 5.582476 5.079247 26 C 9.131686 9.162805 2.511225 10.497573 10.528375 27 C 8.125564 7.591342 2.482171 9.426562 8.962040 28 C 10.328418 10.158298 3.780535 11.686698 11.536705 29 C 9.446763 8.760174 3.762194 10.730748 10.120524 30 C 10.475694 9.983810 4.273634 11.798666 11.357598 31 C 11.821382 11.201798 5.702372 13.129899 12.565840 32 H 2.737749 3.855375 4.307986 3.968568 4.822492 33 H 4.139715 4.492841 3.626016 5.471877 5.749543 34 H 2.893114 4.123379 4.791471 4.169901 5.118118 35 H 4.555168 3.846196 4.095795 5.573915 4.995640 36 H 3.355000 3.006757 5.346972 4.136715 3.847506 37 H 4.532973 4.634490 4.297235 5.494608 5.578275 38 H 4.023926 2.903511 4.935343 5.079333 4.224094 39 H 3.352392 1.084110 6.618391 3.867643 2.148591 40 H 2.153045 3.866970 8.655410 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709089 4.802750 7.097819 4.399692 5.370542 43 H 7.580685 8.340836 2.220199 8.922208 9.592993 44 H 5.795696 4.895662 7.950366 6.365757 5.536676 45 H 9.252869 9.552700 2.745429 10.621707 10.892870 46 H 7.366146 6.634753 2.669535 8.621612 7.993158 47 H 11.258002 11.186932 4.656070 12.625316 12.564323 48 H 9.788198 8.844341 4.629661 11.017183 10.171104 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 5.076295 8.854081 0.000000 24 C 7.812898 2.538932 9.809068 0.000000 25 C 2.090476 7.665118 5.632909 7.936438 0.000000 26 C 8.854173 3.027681 11.109463 1.403571 9.051405 27 C 7.977842 3.776788 9.771459 1.403093 7.746503 28 C 9.890413 4.411199 12.214862 2.425721 9.873918 29 C 9.111247 4.959015 11.006269 2.426446 8.687939 30 C 10.011935 5.219546 12.173840 2.803579 9.712880 31 C 11.236802 6.624655 13.444645 4.232336 10.787643 32 H 4.950063 4.212256 4.841752 5.688401 6.038217 33 H 3.199773 3.826418 6.132547 4.651832 3.870960 34 H 2.647396 4.612497 5.109531 6.054385 4.137541 35 H 6.407854 4.868180 5.731300 4.899209 6.525042 36 H 6.153342 5.780611 4.319320 6.397740 6.581119 37 H 7.009288 4.632290 5.934585 5.357814 7.592441 38 H 3.677857 5.671854 5.127317 5.626446 3.140401 39 H 4.690078 7.285653 3.373301 7.430872 4.281887 40 H 5.052408 8.513983 2.162603 9.986604 6.332229 41 H 5.781127 9.439606 2.145292 9.847983 5.544024 42 H 1.081150 6.945822 5.172678 8.202886 3.150063 43 H 7.615151 1.080629 9.825363 2.948837 8.472396 44 H 3.136140 8.483325 6.223776 8.498367 1.081456 45 H 9.006044 2.731114 11.351998 2.165335 9.430527 46 H 7.377049 4.041453 8.868277 2.147004 7.039377 47 H 10.741349 5.070965 13.204127 3.408789 10.785342 48 H 9.438597 5.900822 11.160636 3.409767 8.788901 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789066 0.000000 29 C 2.789908 1.385895 2.427452 0.000000 30 C 2.412586 2.411948 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809156 6.141693 8.077179 7.520993 8.393964 33 H 5.726945 4.968717 6.830315 6.206144 7.042079 34 H 7.078028 6.518559 8.298447 7.825329 8.634187 35 H 6.239132 4.685578 7.179491 5.872998 7.027571 36 H 7.693902 6.363936 8.753222 7.604957 8.719593 37 H 6.520938 5.546296 7.618139 6.798647 7.744323 38 H 6.947266 5.287061 7.803159 6.362791 7.553238 39 H 8.816969 7.036603 9.704631 8.113018 9.396318 40 H 11.152720 10.249094 12.390750 11.580707 12.592612 41 H 11.227077 9.504559 12.162633 10.585340 11.875638 42 H 9.175525 8.528768 10.292054 9.718012 10.544321 43 H 2.920390 4.323110 4.256625 5.323682 5.300925 44 H 9.611963 8.158274 10.322219 8.977798 10.035272 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359707 3.254421 0.000000 34 H 9.995477 2.607709 1.779207 0.000000 35 H 8.269379 3.059453 4.260703 4.746757 0.000000 36 H 9.998989 2.497796 4.715414 4.528805 1.776171 37 H 9.053548 2.474964 4.853548 4.877972 1.774253 38 H 8.720694 4.034410 2.598004 3.460426 3.488483 39 H 10.545584 4.314895 4.529922 4.582021 3.542636 40 H 13.950586 4.493968 6.149612 4.651046 6.443969 41 H 13.021036 5.801971 6.602777 6.117937 5.556875 42 H 11.815312 4.914418 3.582833 2.547754 6.843739 43 H 6.635421 5.144820 4.667960 5.394808 5.924297 44 H 11.012718 6.969254 4.765678 5.189724 7.119828 45 H 4.581346 6.841902 5.914060 7.086247 6.709187 46 H 4.597525 5.574542 4.499206 6.023831 3.819712 47 H 2.675549 8.954854 7.709816 9.131268 8.201719 48 H 2.676028 8.049933 6.707689 8.356690 6.084945 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987556 4.819920 0.000000 39 H 3.163706 4.706425 2.416180 0.000000 40 H 4.939756 6.139087 6.057678 4.950980 0.000000 41 H 4.517945 6.285417 4.772616 2.499322 4.300204 42 H 6.420317 7.186802 4.508976 5.358831 4.694184 43 H 6.815409 5.592006 6.667457 8.346794 9.353488 44 H 7.264907 8.338173 3.664634 4.667074 7.150659 45 H 8.008615 6.741259 7.464061 9.318920 11.187824 46 H 5.528008 4.925029 4.392359 6.023729 9.496626 47 H 9.741260 8.536191 8.827670 10.760020 13.291299 48 H 7.847383 7.205736 6.459233 8.091228 11.925066 41 42 43 44 45 41 H 0.000000 42 H 6.243167 0.000000 43 H 10.485038 7.610277 0.000000 44 H 5.812580 4.167134 9.292793 0.000000 45 H 11.663418 9.204629 2.256702 10.073709 0.000000 46 H 8.488621 7.991703 4.794795 7.426476 4.297770 47 H 13.212233 11.095399 4.704872 11.240408 2.452715 48 H 10.531452 10.134371 6.345753 8.960349 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739706 0.0624630 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9800167860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3540 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1451 725. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000581 -0.000003083 -0.000002068 2 9 0.000000385 -0.000002207 -0.000000518 3 9 -0.000000302 0.000001472 0.000000242 4 8 -0.000000256 0.000001454 0.000000623 5 7 0.000000048 -0.000000991 0.000003080 6 7 0.000000080 -0.000000287 -0.000001412 7 7 -0.000000086 0.000000382 0.000003753 8 7 0.000000105 -0.000001045 0.000005294 9 7 -0.000000415 0.000002199 -0.000000558 10 6 -0.000000052 0.000000092 0.000000161 11 6 0.000000105 -0.000000381 -0.000001569 12 6 0.000000197 -0.000001275 0.000001334 13 6 -0.000000135 0.000000445 0.000000214 14 6 -0.000000130 0.000001060 -0.000002740 15 6 0.000000272 -0.000001018 -0.000001691 16 6 0.000000174 -0.000000680 -0.000000138 17 6 -0.000000323 0.000001989 0.000000589 18 6 0.000000223 -0.000001213 -0.000001648 19 6 0.000000103 -0.000000397 -0.000000086 20 6 -0.000000418 0.000002367 0.000000533 21 6 0.000000229 -0.000001706 0.000003884 22 6 0.000000546 -0.000002772 -0.000001977 23 6 -0.000000209 0.000001145 0.000000258 24 6 0.000000108 -0.000000509 -0.000001396 25 6 -0.000000321 0.000000430 0.000005222 26 6 0.000000286 -0.000001377 -0.000001662 27 6 -0.000000185 0.000001090 -0.000000925 28 6 0.000000145 -0.000000700 -0.000001421 29 6 -0.000000343 0.000001792 -0.000000723 30 6 -0.000000190 0.000000885 -0.000000941 31 6 -0.000000119 0.000001680 -0.000000827 32 1 0.000000284 -0.000001304 -0.000001974 33 1 0.000000238 -0.000001434 0.000001416 34 1 0.000000398 -0.000002399 0.000000986 35 1 -0.000000296 0.000002001 -0.000002386 36 1 -0.000000205 0.000001546 -0.000002726 37 1 -0.000000025 0.000000687 -0.000003977 38 1 -0.000000328 0.000001528 0.000001811 39 1 -0.000000538 0.000002917 0.000000780 40 1 0.000000240 -0.000001333 -0.000000380 41 1 -0.000000655 0.000003554 0.000000833 42 1 0.000000428 -0.000002869 0.000003577 43 1 0.000000723 -0.000003765 -0.000002160 44 1 -0.000000352 0.000001213 0.000006084 45 1 0.000000507 -0.000002612 -0.000002049 46 1 -0.000000294 0.000001768 -0.000000714 47 1 0.000000293 -0.000001374 -0.000001665 48 1 -0.000000522 0.000003034 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000023 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 Trust test= 0.00D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-8.63704150D-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= 5.38259586D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 0.00000 0.00000 0.00000 0.00000 3.30769 R2 3.23594 0.00000 0.00000 -0.00000 -0.00000 3.23593 R3 2.55580 -0.00000 0.00000 -0.00000 -0.00000 2.55580 R4 2.53363 0.00000 0.00000 0.00000 0.00000 2.53363 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 0.00000 0.00000 -0.00000 -0.00000 2.73944 R9 2.53651 -0.00000 0.00000 0.00000 0.00000 2.53651 R10 2.45420 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R11 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R14 2.55764 -0.00000 0.00000 -0.00000 -0.00000 2.55764 R15 2.19832 -0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 0.00000 0.00000 0.00000 2.95204 R17 2.92386 0.00000 0.00000 0.00000 0.00000 2.92386 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84553 0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R23 2.05953 -0.00000 0.00000 -0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 0.00000 -0.00000 -0.00000 2.63781 R25 2.64007 -0.00000 0.00000 0.00000 0.00000 2.64007 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06572 0.00000 0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R30 2.62999 0.00000 0.00000 -0.00000 -0.00000 2.62999 R31 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 0.00000 0.00000 2.61975 R37 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 0.00000 0.00000 2.65146 R42 2.04366 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R43 2.61727 0.00000 0.00000 -0.00000 -0.00000 2.61727 R44 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R47 2.65158 0.00000 0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.69996 0.00000 0.00000 0.00000 0.00000 2.69996 A1 1.56289 -0.00000 0.00000 -0.00000 -0.00000 1.56289 A2 1.87022 -0.00000 0.00000 -0.00000 -0.00000 1.87022 A3 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91009 A5 2.27499 0.00000 0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 0.00000 0.00000 0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 0.00000 -0.00000 -0.00000 1.79159 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90495 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A13 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A14 1.92591 0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 0.00000 0.00000 0.00000 0.00000 1.94206 A16 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A17 1.85466 -0.00000 0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 -0.00000 0.00000 0.00000 0.00000 1.91978 A19 1.89958 -0.00000 0.00000 0.00000 0.00000 1.89958 A20 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 -0.00000 -0.00000 1.89224 A23 1.87712 -0.00000 0.00000 -0.00000 -0.00000 1.87712 A24 1.89548 -0.00000 0.00000 0.00000 0.00000 1.89548 A25 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A26 1.90574 0.00000 0.00000 -0.00000 -0.00000 1.90574 A27 2.14853 -0.00000 0.00000 -0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 A30 1.92546 -0.00000 0.00000 0.00000 0.00000 1.92546 A31 1.93097 0.00000 0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 0.00000 -0.00000 -0.00000 1.89638 A35 1.89081 -0.00000 0.00000 -0.00000 -0.00000 1.89081 A36 1.98160 0.00000 0.00000 -0.00000 -0.00000 1.98160 A37 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A38 2.19277 -0.00000 0.00000 0.00000 0.00000 2.19277 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 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D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D121 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.073527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750072 -1.716856 2.570082 2 9 0 -3.569146 -1.124057 1.740367 3 9 0 -7.011468 -1.113614 -1.428662 4 8 0 -0.871650 0.275454 -1.264309 5 7 0 -2.122080 2.042587 0.714942 6 7 0 1.547890 -1.021097 0.236550 7 7 0 -1.813711 2.737694 -0.402137 8 7 0 -3.474270 3.765170 0.724613 9 7 0 8.648142 0.957560 -1.666393 10 6 0 -1.559278 -0.214780 -0.140715 11 6 0 -0.888221 -1.566551 0.262680 12 6 0 -1.431736 0.804095 1.016689 13 6 0 -3.037258 -0.461097 -0.474550 14 6 0 -0.806517 -2.523750 -0.929619 15 6 0 0.476517 -1.386707 0.873050 16 6 0 -3.968857 -0.899545 0.467966 17 6 0 -3.518350 -0.256794 -1.770158 18 6 0 2.650209 -0.972057 1.061018 19 6 0 -5.304774 -1.125922 0.179641 20 6 0 -4.850672 -0.470455 -2.111022 21 6 0 -3.113249 2.666936 1.370259 22 6 0 2.403007 -1.318217 2.367226 23 6 0 -5.723118 -0.901923 -1.123839 24 6 0 3.945443 -0.566070 0.496038 25 6 0 -2.654877 3.758624 -0.352588 26 6 0 5.122846 -0.581208 1.259913 27 6 0 4.015320 -0.150165 -0.842173 28 6 0 6.332349 -0.190425 0.709807 29 6 0 5.219936 0.242349 -1.403902 30 6 0 6.388335 0.225251 -0.629196 31 6 0 7.633885 0.628801 -1.201124 32 1 0 -1.530536 -2.010853 1.029094 33 1 0 -0.372766 1.027418 1.169523 34 1 0 -1.852059 0.410573 1.942032 35 1 0 -0.151246 -2.114445 -1.699840 36 1 0 -1.797556 -2.688139 -1.360251 37 1 0 -0.407120 -3.488981 -0.607525 38 1 0 -1.065087 1.231422 -1.326213 39 1 0 -2.813436 0.072282 -2.525208 40 1 0 -5.990429 -1.464593 0.947103 41 1 0 -5.210728 -0.308467 -3.120722 42 1 0 -3.527673 2.296557 2.297598 43 1 0 3.086167 -1.357562 3.203589 44 1 0 -2.668050 4.520430 -1.120068 45 1 0 5.101838 -0.905841 2.294922 46 1 0 3.106841 -0.138685 -1.433655 47 1 0 7.236275 -0.206963 1.309249 48 1 0 5.262440 0.563431 -2.439309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437959 0.000000 3 F 8.751878 4.678936 0.000000 4 O 4.615391 4.273546 6.297133 0.000000 5 N 5.081753 3.629482 6.201836 2.933218 0.000000 6 N 2.562414 5.334428 8.720327 3.128545 4.804550 7 N 5.937178 4.752368 6.550039 2.773707 1.351344 8 N 7.162641 4.994527 6.399289 4.786184 2.189932 9 N 9.353059 12.853065 15.797774 9.552663 11.083578 10 C 3.864938 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368669 2.392687 3.840941 12 C 3.678112 2.968165 6.386764 2.407511 1.449651 13 C 5.019022 2.372400 4.138896 2.419934 2.919054 14 C 3.914327 4.089020 6.382707 2.819894 5.028590 15 C 1.750357 4.145915 7.838519 3.024671 4.305550 16 C 5.230218 1.352472 3.591727 3.738193 3.482489 17 C 6.260103 3.616423 3.612843 2.746669 3.662300 18 C 2.538212 6.258194 9.978304 4.400786 5.655315 19 C 6.536404 2.334154 2.345122 4.868412 4.522780 20 C 7.405038 4.111290 2.355485 4.135930 4.663332 21 C 5.965103 3.836203 6.109225 4.205342 1.342262 22 C 1.712383 6.008099 10.152978 5.143074 5.873794 23 C 7.497423 3.590629 1.340737 4.994266 5.001873 24 C 3.979493 7.637326 11.138141 5.197246 6.608165 25 C 7.079305 5.390448 6.623936 4.017911 2.090042 26 C 4.703976 8.722170 12.439995 6.560453 7.724652 27 C 4.975927 8.071066 11.084325 4.923599 6.700780 28 C 6.078851 9.998666 13.545581 7.484101 8.744354 29 C 6.293704 9.434058 12.306359 6.093275 7.850831 30 C 6.767360 10.324093 13.490235 7.287885 8.805486 31 C 8.192129 11.714640 14.750395 8.513106 10.042358 32 H 2.768077 2.334148 6.073403 3.304698 4.108405 33 H 3.279233 3.895068 7.443584 2.595741 2.072995 34 H 3.419281 2.311741 6.348561 3.355604 2.059644 35 H 4.382087 4.949539 6.938144 2.533828 5.195794 36 H 4.783442 3.898553 5.446897 3.106347 5.176052 37 H 3.817945 4.593895 7.066403 3.849431 5.940391 38 H 5.212318 4.606790 6.392897 0.977305 2.437527 39 H 6.470053 4.494158 4.498025 2.324151 3.854692 40 H 6.937727 2.570573 2.609591 5.841233 5.226695 41 H 8.360618 5.195206 2.598845 4.755505 5.457061 42 H 5.872038 3.465953 6.136050 4.881239 2.131899 43 H 2.446990 6.818265 11.112133 6.188147 6.699270 44 H 8.012771 6.391737 7.120602 4.611690 3.131302 45 H 4.435237 8.691439 12.674401 7.053095 7.960814 46 H 4.906617 7.457491 10.165170 4.003571 6.059375 47 H 6.777928 10.852836 14.536725 8.520233 9.643261 48 H 7.117244 9.915353 12.429107 6.252249 8.165068 6 7 8 9 10 6 N 0.000000 7 N 5.082991 0.000000 8 N 6.954757 2.254490 0.000000 9 N 7.612480 10.687263 12.670929 0.000000 10 C 3.232177 2.974926 4.500666 10.387179 0.000000 11 C 2.496566 4.452532 5.943760 10.051601 1.562155 12 C 3.580239 2.428534 3.609047 10.431991 1.547242 13 C 4.673633 3.425576 4.414782 11.831384 1.535104 14 C 3.026739 5.382887 7.028791 10.102125 2.553499 15 C 1.298708 4.886914 6.494042 8.872418 2.558435 16 C 5.522936 4.316392 4.697877 12.930313 2.577880 17 C 5.502529 3.707322 4.733077 12.227385 2.548493 18 C 1.377410 5.985788 7.750079 6.865668 4.442680 19 C 6.853702 5.239611 5.250764 14.227881 3.868017 20 C 6.837828 4.736628 5.279757 13.581417 3.844575 21 C 6.050876 2.198907 1.324127 12.266765 3.605850 22 C 2.315013 6.473060 7.942379 7.775021 4.817368 23 C 7.398136 5.389910 5.500532 14.501212 4.333159 24 C 2.454108 6.699958 8.594419 5.395640 5.552550 25 C 6.391875 1.323749 1.353444 11.718800 4.127126 26 C 3.744474 7.867233 9.648210 4.833093 6.837163 27 C 2.830261 6.520044 8.595268 4.834194 5.618929 28 C 4.879040 8.727462 10.574342 3.510996 7.937364 29 C 4.215602 7.530104 9.619254 3.511841 6.911030 30 C 5.072752 8.581229 10.565737 2.592061 7.974759 31 C 6.467488 9.713027 11.701982 1.163303 9.292488 32 H 3.329332 4.967627 6.101906 10.939955 2.143632 33 H 2.959015 2.733401 4.160836 9.456430 2.160460 34 H 4.064234 3.303346 3.920077 11.116391 2.194225 35 H 2.798586 5.290660 7.175677 9.320277 2.832340 36 H 4.064580 5.509801 6.985931 11.067857 2.767950 37 H 3.259598 6.386875 7.987785 10.143505 3.502252 38 H 3.787311 1.919170 4.053385 9.723042 1.934201 39 H 5.276737 3.551240 4.963412 11.527751 2.709451 40 H 7.584710 6.076565 5.807838 15.066019 4.730801 41 H 7.580107 5.311264 5.864845 13.992361 4.714054 42 H 6.404380 3.228132 2.152663 12.874650 4.015814 43 H 3.358992 7.333566 8.684874 7.746747 5.836992 44 H 7.093876 2.103204 2.150176 11.876393 4.960920 45 H 4.108616 8.268876 9.891100 5.633875 7.126034 46 H 2.449196 5.792186 7.950423 5.653489 4.842535 47 H 5.845616 9.669649 11.438331 3.493412 8.914270 48 H 4.844464 7.677852 9.828104 3.495099 7.240509 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572880 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451849 5.913233 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839287 5.828563 20 C 4.747305 4.805848 2.442662 4.686888 6.174394 21 C 4.909164 2.534299 3.632311 6.128105 5.437431 22 C 3.914456 4.586220 6.197324 4.756421 2.438979 23 C 5.073499 5.090021 2.798169 5.180831 6.531313 24 C 4.941632 5.573373 7.050615 5.333491 3.584554 25 C 5.644211 3.478539 4.238766 6.574011 6.146726 26 C 6.172383 6.703788 8.343266 6.612478 4.731476 27 C 5.222219 5.834073 7.068995 5.375097 4.122397 28 C 7.364121 7.833535 9.448042 7.687361 5.979005 29 C 6.584770 7.100673 8.339051 6.647885 5.508026 30 C 7.546805 8.012335 9.451814 7.707993 6.309100 31 C 8.921244 9.334608 10.751236 9.014027 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147931 2.576272 34 H 2.767349 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544568 1.090940 2.746535 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734850 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613986 6.467839 41 H 5.631540 5.712857 3.427753 5.394950 7.032607 42 H 5.102078 2.874217 3.940808 6.407416 5.623994 43 H 4.948574 5.465048 7.199215 5.796240 3.498934 44 H 6.490849 4.461541 5.036727 7.288487 6.982484 45 H 6.359824 6.873526 8.608871 6.922713 4.862772 46 H 4.569122 5.243253 6.226860 4.610526 3.714438 47 H 8.303688 8.731681 10.430340 8.664095 6.875783 48 H 7.047567 7.537495 8.590397 6.974388 6.138389 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645976 6.824828 0.000000 19 C 1.385298 2.783597 8.005139 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777034 4.309816 6.823147 4.539397 4.998117 22 C 6.662066 7.301166 1.373723 8.014511 8.566753 23 C 2.368814 2.386404 8.653966 1.387173 1.386311 24 C 7.921372 7.806375 1.470258 9.272543 9.174832 25 C 4.909011 4.344959 7.247176 5.582474 5.079244 26 C 9.131680 9.162796 2.511226 10.497569 10.528368 27 C 8.125584 7.591358 2.482171 9.426578 8.962052 28 C 10.328416 10.158292 3.780536 11.686696 11.536700 29 C 9.446783 8.760189 3.762194 10.730764 10.120536 30 C 10.475703 9.983815 4.273635 11.798673 11.357601 31 C 11.821393 11.201804 5.702373 13.129907 12.565844 32 H 2.737751 3.855378 4.307986 3.968570 4.822495 33 H 4.139715 4.492841 3.626024 5.471878 5.749542 34 H 2.893115 4.123380 4.791478 4.169902 5.118119 35 H 4.555164 3.846193 4.095795 5.573911 4.995636 36 H 3.354995 3.006758 5.346971 4.136710 3.847505 37 H 4.532971 4.634490 4.297232 5.494606 5.578275 38 H 4.023926 2.903510 4.935343 5.079332 4.224093 39 H 3.352392 1.084110 6.618389 3.867643 2.148590 40 H 2.153045 3.866970 8.655414 1.083428 3.411669 41 H 3.843214 2.165834 8.928696 3.401393 1.084147 42 H 3.709079 4.802742 7.097830 4.399681 5.370532 43 H 7.580685 8.340833 2.220200 8.922209 9.592990 44 H 5.795695 4.895661 7.950372 6.365756 5.536674 45 H 9.252855 9.552685 2.745431 10.621696 10.892859 46 H 7.366177 6.634782 2.669534 8.621637 7.993179 47 H 11.257993 11.186920 4.656070 12.625309 12.564313 48 H 9.788227 8.844365 4.629661 11.017206 10.171122 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 5.076287 8.854080 0.000000 24 C 7.812920 2.538933 9.809071 0.000000 25 C 2.090476 7.665109 5.632906 7.936458 0.000000 26 C 8.854145 3.027681 11.109459 1.403571 9.051369 27 C 7.977933 3.776791 9.771472 1.403093 7.746603 28 C 9.890400 4.411200 12.214858 2.425722 9.873899 29 C 9.111342 4.959018 11.006281 2.426447 8.688044 30 C 10.011980 5.219548 12.173845 2.803580 9.712925 31 C 11.236854 6.624658 13.444650 4.232337 10.787698 32 H 4.950059 4.212256 4.841755 5.688400 6.038216 33 H 3.199775 3.826410 6.132547 4.651851 3.870960 34 H 2.647395 4.612492 5.109531 6.054400 4.137541 35 H 6.407852 4.868184 5.731295 4.899204 6.525044 36 H 6.153337 5.780614 4.319317 6.397736 6.581120 37 H 7.009285 4.632296 5.934584 5.357804 7.592442 38 H 3.677856 5.671845 5.127316 5.626454 3.140403 39 H 4.690072 7.285648 3.373301 7.430873 4.281885 40 H 5.052401 8.513985 2.162603 9.986609 6.332227 41 H 5.781119 9.439604 2.145292 9.847983 5.544021 42 H 1.081150 6.945819 5.172667 8.202909 3.150063 43 H 7.615146 1.080629 9.825362 2.948839 8.472387 44 H 3.136139 8.483315 6.223774 8.498386 1.081456 45 H 9.005965 2.731112 11.351988 2.165336 9.430439 46 H 7.377192 4.041457 8.868297 2.147003 7.039539 47 H 10.741307 5.070965 13.204119 3.408790 10.785289 48 H 9.438734 5.900825 11.160654 3.409767 8.789059 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809160 6.141688 8.077182 7.520988 8.393963 33 H 5.726919 4.968795 6.830303 6.206219 7.042112 34 H 7.078009 6.518617 8.298440 7.825387 8.634214 35 H 6.239151 4.685538 7.179502 5.872959 7.027558 36 H 7.693918 6.363902 8.753232 7.604923 8.719581 37 H 6.520965 5.546236 7.618154 6.798588 7.744301 38 H 6.947244 5.287118 7.803146 6.362846 7.553259 39 H 8.816959 7.036619 9.704624 8.113033 9.396321 40 H 11.152717 10.249110 12.390749 11.580723 12.592620 41 H 11.227070 9.504567 12.162627 10.585348 11.875639 42 H 9.175500 8.528855 10.292045 9.718103 10.544366 43 H 2.920388 4.323116 4.256625 5.323689 5.300930 44 H 9.611924 8.158377 10.322198 8.977909 10.035319 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393436 1.084120 3.873113 2.147380 3.398206 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.359744 3.254419 0.000000 34 H 9.995508 2.607707 1.779207 0.000000 35 H 8.269364 3.059453 4.260706 4.746758 0.000000 36 H 9.998975 2.497796 4.715416 4.528803 1.776171 37 H 9.053521 2.474964 4.853549 4.877971 1.774253 38 H 8.720718 4.034410 2.598004 3.460426 3.488485 39 H 10.545589 4.314898 4.529921 4.582021 3.542635 40 H 13.950595 4.493970 6.149612 4.651047 6.443964 41 H 13.021037 5.801974 6.602776 6.117937 5.556871 42 H 11.815365 4.914412 3.582835 2.547754 6.843735 43 H 6.635426 5.144819 4.667952 5.394803 5.924300 44 H 11.012775 6.969254 4.765678 5.189723 7.119832 45 H 4.581345 6.841912 5.913993 7.086195 6.709228 46 H 4.597525 5.574532 4.499332 6.023922 3.819635 47 H 2.675550 8.954858 7.709781 9.131242 8.201742 48 H 2.676029 8.049924 6.707793 8.356770 6.084885 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987559 4.819921 0.000000 39 H 3.163710 4.706427 2.416178 0.000000 40 H 4.939749 6.139084 6.057677 4.950980 0.000000 41 H 4.517946 6.285418 4.772615 2.499322 4.300204 42 H 6.420308 7.186796 4.508974 5.358824 4.694173 43 H 6.815411 5.592011 6.667448 8.346789 9.353490 44 H 7.264910 8.338175 3.664636 4.667074 7.150658 45 H 8.008653 6.741323 7.464013 9.318903 11.187815 46 H 5.527948 4.924926 4.392462 6.023759 9.496650 47 H 9.741282 8.536226 8.827640 10.760006 13.291293 48 H 7.847332 7.205649 6.459318 8.091253 11.925088 41 42 43 44 45 41 H 0.000000 42 H 6.243157 0.000000 43 H 10.485036 7.610275 0.000000 44 H 5.812579 4.167134 9.292783 0.000000 45 H 11.663407 9.204555 2.256692 10.073616 0.000000 46 H 8.488638 7.991835 4.794801 7.426645 4.297770 47 H 13.212222 11.095361 4.704870 11.240350 2.452713 48 H 10.531465 10.134500 6.345761 8.960519 4.959587 46 47 48 46 H 0.000000 47 H 4.957863 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739710 0.0624628 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9794799694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2622 2192. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1626 719. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000602 -0.000003063 -0.000002224 2 9 0.000000445 -0.000002214 -0.000000405 3 9 -0.000000185 0.000001492 0.000000292 4 8 -0.000000366 0.000001534 0.000000612 5 7 0.000000215 -0.000000765 0.000002662 6 7 0.000000139 -0.000000275 -0.000001479 7 7 -0.000000309 0.000000399 0.000003784 8 7 -0.000000048 -0.000000770 0.000005378 9 7 -0.000000357 0.000002231 -0.000000588 10 6 0.000000106 0.000000105 0.000000202 11 6 0.000000135 -0.000000334 -0.000001571 12 6 0.000000173 -0.000001210 0.000001398 13 6 0.000000040 0.000000489 0.000000134 14 6 -0.000000118 0.000001050 -0.000002726 15 6 0.000000096 -0.000001109 -0.000001514 16 6 0.000000002 -0.000000759 -0.000000042 17 6 -0.000000459 0.000001998 0.000000417 18 6 0.000000321 -0.000001169 -0.000001535 19 6 -0.000000009 -0.000000383 -0.000000204 20 6 -0.000000495 0.000002319 0.000000656 21 6 0.000000171 -0.000001934 0.000004144 22 6 0.000000578 -0.000002806 -0.000001997 23 6 -0.000000173 0.000001180 0.000000162 24 6 0.000000161 -0.000000502 -0.000001426 25 6 0.000000105 -0.000000003 0.000005075 26 6 0.000000204 -0.000001400 -0.000001712 27 6 -0.000000172 0.000001081 -0.000000830 28 6 0.000000155 -0.000000718 -0.000001428 29 6 -0.000000342 0.000001821 -0.000000721 30 6 -0.000000119 0.000000925 -0.000000997 31 6 -0.000000291 0.000001618 -0.000000733 32 1 0.000000265 -0.000001312 -0.000001965 33 1 0.000000176 -0.000001429 0.000001407 34 1 0.000000383 -0.000002435 0.000001022 35 1 -0.000000296 0.000002010 -0.000002388 36 1 -0.000000230 0.000001547 -0.000002739 37 1 -0.000000029 0.000000694 -0.000003973 38 1 -0.000000253 0.000001526 0.000001802 39 1 -0.000000523 0.000002897 0.000000800 40 1 0.000000254 -0.000001325 -0.000000379 41 1 -0.000000622 0.000003550 0.000000867 42 1 0.000000358 -0.000002891 0.000003674 43 1 0.000000705 -0.000003764 -0.000002182 44 1 -0.000000391 0.000001269 0.000006059 45 1 0.000000513 -0.000002633 -0.000002063 46 1 -0.000000289 0.000001797 -0.000000726 47 1 0.000000299 -0.000001386 -0.000001670 48 1 -0.000000521 0.000003056 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001651 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 0.000000053 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= -5.00D-12 DEPred=-1.07D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.23372374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35722 0.64278 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 3.30769 -0.00000 -0.00000 0.00000 -0.00000 3.30769 R2 3.23593 0.00000 0.00000 0.00000 0.00000 3.23594 R3 2.55580 0.00000 0.00000 0.00000 0.00000 2.55580 R4 2.53363 -0.00000 -0.00000 0.00000 -0.00000 2.53363 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84684 -0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.55367 -0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 0.00000 -0.00000 0.00000 2.73944 R9 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53651 R10 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45420 R11 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R12 2.50152 -0.00000 -0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 0.00000 -0.00000 0.00000 2.55764 R15 2.19832 0.00000 0.00000 -0.00000 -0.00000 2.19832 R16 2.95204 0.00000 -0.00000 0.00000 -0.00000 2.95204 R17 2.92386 -0.00000 -0.00000 -0.00000 -0.00000 2.92386 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84553 -0.00000 0.00000 -0.00000 -0.00000 2.84553 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R24 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R25 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06572 -0.00000 0.00000 -0.00000 0.00000 2.06572 R29 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R30 2.62999 -0.00000 0.00000 -0.00000 0.00000 2.62999 R31 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 -0.00000 -0.00000 -0.00000 -0.00000 2.59596 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62138 -0.00000 -0.00000 -0.00000 -0.00000 2.62138 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R36 2.61975 -0.00000 -0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65237 -0.00000 -0.00000 -0.00000 -0.00000 2.65237 R41 2.65146 -0.00000 -0.00000 -0.00000 -0.00000 2.65146 R42 2.04366 0.00000 0.00000 -0.00000 0.00000 2.04366 R43 2.61727 0.00000 0.00000 0.00000 0.00000 2.61727 R44 2.05022 -0.00000 0.00000 -0.00000 0.00000 2.05022 R45 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R47 2.65158 0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64941 0.00000 -0.00000 0.00000 0.00000 2.64941 R50 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 0.00000 0.00000 2.69996 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A4 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 0.00000 -0.00000 0.00000 2.27499 A6 1.95720 0.00000 -0.00000 0.00000 -0.00000 1.95720 A7 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A8 1.79159 -0.00000 0.00000 -0.00000 0.00000 1.79159 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90495 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91904 0.00000 -0.00000 0.00000 0.00000 1.91904 A13 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A14 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92591 A15 1.94206 -0.00000 -0.00000 -0.00000 -0.00000 1.94206 A16 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A17 1.85466 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.07346 A74 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A75 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.09087 -0.00000 -0.00000 0.00000 -0.00000 2.09087 A79 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A80 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A81 2.09170 -0.00000 0.00000 -0.00000 0.00000 2.09170 A82 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A83 2.09656 0.00000 -0.00000 0.00000 -0.00000 2.09656 A84 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00671 -0.00000 -0.00000 0.00000 -0.00000 0.00671 D2 3.12037 -0.00000 -0.00000 -0.00000 -0.00000 3.12037 D3 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D4 3.13489 -0.00000 -0.00001 -0.00000 -0.00001 3.13489 D5 -2.80169 -0.00000 0.00000 0.00000 0.00000 -2.80169 D6 -0.72242 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00214 D80 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D81 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D82 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D83 3.13220 -0.00000 0.00000 -0.00000 -0.00000 3.13220 D84 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 0.00096 -0.00000 0.00000 -0.00000 0.00000 0.00096 D86 -3.13771 -0.00000 0.00001 -0.00000 0.00001 -3.13770 D87 3.13963 -0.00000 -0.00000 0.00000 -0.00000 3.13963 D88 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D89 -3.06628 0.00000 0.00005 0.00000 0.00005 -3.06623 D90 0.07586 0.00000 0.00005 0.00000 0.00005 0.07591 D91 0.07835 0.00000 0.00005 0.00000 0.00005 0.07840 D92 -3.06270 0.00000 0.00005 0.00000 0.00005 -3.06264 D93 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D94 0.00169 -0.00000 0.00000 -0.00000 0.00000 0.00169 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D98 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3.14012 D116 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D117 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D118 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D119 3.13830 -0.00000 -0.00000 0.00000 -0.00000 3.13830 D120 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D121 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D124 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.947272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716861 2.570087 2 9 0 -3.569145 -1.124045 1.740375 3 9 0 -7.011471 -1.113616 -1.428652 4 8 0 -0.871649 0.275439 -1.264315 5 7 0 -2.122072 2.042590 0.714924 6 7 0 1.547888 -1.021099 0.236555 7 7 0 -1.813704 2.737686 -0.402161 8 7 0 -3.474254 3.765179 0.724586 9 7 0 8.648132 0.957591 -1.666384 10 6 0 -1.559277 -0.214785 -0.140716 11 6 0 -0.888223 -1.566555 0.262688 12 6 0 -1.431732 0.804098 1.016680 13 6 0 -3.037258 -0.461101 -0.474548 14 6 0 -0.806521 -2.523762 -0.929606 15 6 0 0.476516 -1.386710 0.873056 16 6 0 -3.968857 -0.899541 0.467972 17 6 0 -3.518351 -0.256807 -1.770157 18 6 0 2.650208 -0.972061 1.061021 19 6 0 -5.304775 -1.125917 0.179650 20 6 0 -4.850674 -0.470467 -2.111018 21 6 0 -3.113236 2.666948 1.370239 22 6 0 2.403008 -1.318223 2.367229 23 6 0 -5.723120 -0.901926 -1.123831 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654864 3.758620 -0.352617 26 6 0 5.122854 -0.581267 1.259898 27 6 0 4.015305 -0.150102 -0.842152 28 6 0 6.332355 -0.190475 0.709793 29 6 0 5.219918 0.242421 -1.403878 30 6 0 6.388329 0.225266 -0.629190 31 6 0 7.633877 0.628824 -1.201116 32 1 0 -1.530539 -2.010851 1.029105 33 1 0 -0.372761 1.027419 1.169512 34 1 0 -1.852056 0.410583 1.942026 35 1 0 -0.151249 -2.114463 -1.699829 36 1 0 -1.797561 -2.688151 -1.360236 37 1 0 -0.407126 -3.488992 -0.607505 38 1 0 -1.065083 1.231408 -1.326225 39 1 0 -2.813437 0.072262 -2.525210 40 1 0 -5.990430 -1.464581 0.947114 41 1 0 -5.210730 -0.308485 -3.120719 42 1 0 -3.527660 2.296579 2.297583 43 1 0 3.086169 -1.357564 3.203592 44 1 0 -2.668036 4.520420 -1.120104 45 1 0 5.101856 -0.905955 2.294890 46 1 0 3.106817 -0.138578 -1.433619 47 1 0 7.236291 -0.207059 1.309221 48 1 0 5.262413 0.563553 -2.439270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437962 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334426 8.720326 3.128543 4.804543 7 N 5.937188 4.752368 6.550038 2.773704 1.351344 8 N 7.162652 4.994532 6.399295 4.786184 2.189932 9 N 9.353058 12.853057 15.797771 9.552655 11.083553 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840941 12 C 3.678122 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382708 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230221 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258192 9.978303 4.400786 5.655312 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836207 6.109230 4.205342 1.342262 22 C 1.712383 6.008100 10.152979 5.143078 5.873800 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637323 11.138139 5.197244 6.608156 25 C 7.079315 5.390450 6.623939 4.017910 2.090042 26 C 4.703975 8.722174 12.439997 6.560462 7.724673 27 C 4.975926 8.071053 11.084319 4.923579 6.700730 28 C 6.078850 9.998668 13.545583 7.484107 8.744367 29 C 6.293703 9.434044 12.306353 6.093255 7.850780 30 C 6.767359 10.324086 13.490232 7.287879 8.805466 31 C 8.192128 11.714633 14.750392 8.513099 10.042334 32 H 2.768077 2.334148 6.073402 3.304698 4.108406 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938146 2.533827 5.195793 36 H 4.783438 3.898555 5.446898 3.106345 5.176051 37 H 3.817938 4.593895 7.066403 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937728 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465959 6.136057 4.881241 2.131899 43 H 2.446991 6.818266 11.112134 6.188151 6.699275 44 H 8.012781 6.391739 7.120604 4.611688 3.131301 45 H 4.435236 8.691451 12.674406 7.053113 7.960864 46 H 4.906616 7.457470 10.165159 4.003532 6.059291 47 H 6.777927 10.852843 14.536729 8.520245 9.643291 48 H 7.117243 9.915333 12.429097 6.252219 8.164993 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687235 12.670893 0.000000 10 C 3.232173 2.974924 4.500667 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580234 2.428534 3.609047 10.431973 1.547241 13 C 4.673631 3.425575 4.414786 11.831377 1.535104 14 C 3.026742 5.382885 7.028792 10.102134 2.553499 15 C 1.298708 4.886914 6.494042 8.872419 2.558435 16 C 5.522934 4.316392 4.697882 12.930306 2.577881 17 C 5.502527 3.707320 4.733081 12.227380 2.548493 18 C 1.377410 5.985785 7.750075 6.865667 4.442679 19 C 6.853700 5.239610 5.250770 14.227876 3.868017 20 C 6.837827 4.736626 5.279762 13.581414 3.844575 21 C 6.050868 2.198907 1.324127 12.266734 3.605852 22 C 2.315013 6.473066 7.942384 7.775020 4.817371 23 C 7.398135 5.389909 5.500538 14.501208 4.333159 24 C 2.454107 6.699949 8.594406 5.395640 5.552546 25 C 6.391867 1.323749 1.353444 11.718765 4.127126 26 C 3.744472 7.867257 9.648234 4.833093 6.837171 27 C 2.830264 6.519989 8.595207 4.834194 5.618910 28 C 4.879039 8.727477 10.574356 3.510996 7.937368 29 C 4.215603 7.530048 9.619190 3.511841 6.911013 30 C 5.072752 8.581208 10.565710 2.592061 7.974753 31 C 6.467489 9.713002 11.701949 1.163303 9.292480 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959008 2.733402 4.160835 9.456410 2.160460 34 H 4.064229 3.303346 3.920077 11.116374 2.194224 35 H 2.798588 5.290657 7.175677 9.320286 2.832340 36 H 4.064582 5.509799 6.985933 11.067866 2.767950 37 H 3.259603 6.386873 7.987786 10.143521 3.502252 38 H 3.787306 1.919167 4.053384 9.723026 1.934201 39 H 5.276736 3.551238 4.963415 11.527747 2.709451 40 H 7.584708 6.076564 5.807844 15.066014 4.730801 41 H 7.580107 5.311262 5.864850 13.992358 4.714054 42 H 6.404374 3.228132 2.152663 12.874619 4.015817 43 H 3.358992 7.333572 8.684879 7.746743 5.836995 44 H 7.093868 2.103204 2.150176 11.876355 4.960919 45 H 4.108612 8.268928 9.891159 5.633876 7.126050 46 H 2.449201 5.792092 7.950325 5.653489 4.842503 47 H 5.845614 9.669682 11.438367 3.493412 8.914279 48 H 4.844467 7.677766 9.828008 3.495098 7.240484 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451847 5.913232 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747304 4.805848 2.442662 4.686889 6.174394 21 C 4.909165 2.534299 3.632314 6.128107 5.437431 22 C 3.914456 4.586225 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573366 7.050613 5.333494 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172380 6.703805 8.343271 6.612466 4.731474 27 C 5.222221 5.834035 7.068981 5.375120 4.122398 28 C 7.364120 7.833544 9.448045 7.687354 5.979004 29 C 6.584772 7.100636 8.339038 6.647907 5.508027 30 C 7.546806 8.012321 9.451809 7.708000 6.309100 31 C 8.921244 9.334592 10.751230 9.014035 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544568 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712857 3.427753 5.394950 7.032607 42 H 5.102080 2.874217 3.940813 6.407419 5.623995 43 H 4.948575 5.465052 7.199217 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982483 45 H 6.359819 6.873564 8.608883 6.922687 4.862768 46 H 4.569127 5.243189 6.226837 4.610568 3.714440 47 H 8.303685 8.731703 10.430348 8.664079 6.875782 48 H 7.047571 7.537442 8.590377 6.974421 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309820 6.823144 4.539402 4.998121 22 C 6.662067 7.301168 1.373723 8.014512 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806374 1.470258 9.272541 9.174831 25 C 4.909013 4.344960 7.247172 5.582476 5.079246 26 C 9.131685 9.162801 2.511225 10.497573 10.528372 27 C 8.125572 7.591347 2.482171 9.426568 8.962044 28 C 10.328419 10.158295 3.780535 11.686698 11.536703 29 C 9.446771 8.760179 3.762194 10.730754 10.120527 30 C 10.475698 9.983812 4.273634 11.798669 11.357598 31 C 11.821387 11.201800 5.702373 13.129903 12.565841 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626021 5.471877 5.749543 34 H 2.893114 4.123379 4.791476 4.169901 5.118118 35 H 4.555165 3.846194 4.095795 5.573912 4.995637 36 H 3.354996 3.006757 5.346971 4.136711 3.847505 37 H 4.532972 4.634490 4.297233 5.494606 5.578275 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709085 4.802746 7.097826 4.399688 5.370538 43 H 7.580686 8.340835 2.220199 8.922210 9.592992 44 H 5.795696 4.895661 7.950369 6.365758 5.536676 45 H 9.252865 9.552694 2.745429 10.621704 10.892866 46 H 7.366157 6.634763 2.669534 8.621621 7.993164 47 H 11.258000 11.186928 4.656070 12.625314 12.564319 48 H 9.788209 8.844349 4.629661 11.017191 10.171109 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076292 8.854081 0.000000 24 C 7.812909 2.538933 9.809069 0.000000 25 C 2.090476 7.665114 5.632908 7.936447 0.000000 26 C 8.854167 3.027681 11.109462 1.403571 9.051394 27 C 7.977878 3.776789 9.771463 1.403093 7.746541 28 C 9.890412 4.411199 12.214861 2.425722 9.873914 29 C 9.111286 4.959016 11.006273 2.426446 8.687980 30 C 10.011956 5.219547 12.173841 2.803580 9.712899 31 C 11.236826 6.624656 13.444647 4.232337 10.787667 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826416 6.132547 4.651842 3.870960 34 H 2.647396 4.612497 5.109530 6.054394 4.137541 35 H 6.407853 4.868181 5.731297 4.899207 6.525042 36 H 6.153340 5.780612 4.319317 6.397738 6.581119 37 H 7.009287 4.632293 5.934584 5.357809 7.592442 38 H 3.677856 5.671850 5.127317 5.626449 3.140401 39 H 4.690075 7.285651 3.373301 7.430871 4.281885 40 H 5.052406 8.513985 2.162603 9.986606 6.332230 41 H 5.781123 9.439605 2.145292 9.847982 5.544022 42 H 1.081150 6.945823 5.172674 8.202898 3.150063 43 H 7.615150 1.080629 9.825363 2.948838 8.472392 44 H 3.136140 8.483321 6.223776 8.498375 1.081456 45 H 9.006018 2.731113 11.351994 2.165336 9.430497 46 H 7.377104 4.041455 8.868283 2.147004 7.039438 47 H 10.741338 5.070965 13.204124 3.408790 10.785326 48 H 9.438651 5.900823 11.160642 3.409767 8.788962 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141691 8.077180 7.520991 8.393964 33 H 5.726939 4.968749 6.830314 6.206176 7.042096 34 H 7.078025 6.518583 8.298449 7.825354 8.634201 35 H 6.239138 4.685563 7.179494 5.872983 7.027566 36 H 7.693907 6.363923 8.753225 7.604944 8.719588 37 H 6.520946 5.546273 7.618143 6.798623 7.744313 38 H 6.947258 5.287082 7.803154 6.362811 7.553246 39 H 8.816964 7.036608 9.704628 8.113023 9.396318 40 H 11.152720 10.249100 12.390751 11.580713 12.592616 41 H 11.227073 9.504561 12.162630 10.585342 11.875638 42 H 9.175521 8.528804 10.292056 9.718050 10.544342 43 H 2.920389 4.323112 4.256625 5.323685 5.300927 44 H 9.611950 8.158313 10.322214 8.977840 10.035292 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359725 3.254420 0.000000 34 H 9.995493 2.607708 1.779207 0.000000 35 H 8.269373 3.059453 4.260705 4.746758 0.000000 36 H 9.998983 2.497796 4.715415 4.528803 1.776171 37 H 9.053536 2.474964 4.853548 4.877972 1.774253 38 H 8.720703 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314897 4.529922 4.582021 3.542635 40 H 13.950590 4.493969 6.149612 4.651046 6.443965 41 H 13.021035 5.801973 6.602777 6.117936 5.556872 42 H 11.815337 4.914416 3.582833 2.547754 6.843737 43 H 6.635423 5.144820 4.667957 5.394808 5.924298 44 H 11.012742 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841906 5.914038 7.086231 6.709202 46 H 4.597525 5.574539 4.499256 6.023867 3.819684 47 H 2.675550 8.954855 7.709807 9.131263 8.201726 48 H 2.676028 8.049930 6.707732 8.356723 6.084922 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163708 4.706426 2.416180 0.000000 40 H 4.939751 6.139084 6.057678 4.950980 0.000000 41 H 4.517946 6.285417 4.772616 2.499322 4.300204 42 H 6.420313 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592008 6.667452 8.346791 9.353491 44 H 7.264908 8.338174 3.664634 4.667074 7.150660 45 H 8.008628 6.741280 7.464043 9.318913 11.187823 46 H 5.527986 4.924990 4.392397 6.023739 9.496635 47 H 9.741267 8.536202 8.827659 10.760014 13.291298 48 H 7.847364 7.205703 6.459265 8.091236 11.925074 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485037 7.610279 0.000000 44 H 5.812580 4.167134 9.292788 0.000000 45 H 11.663414 9.204607 2.256698 10.073676 0.000000 46 H 8.488625 7.991754 4.794797 7.426539 4.297770 47 H 13.212228 11.095390 4.704871 11.240389 2.452715 48 H 10.531455 10.134423 6.345756 8.960413 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9797394160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45078.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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3347. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2857 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3347. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2313 1790. Error on total polarization charges = 0.00969 SCF Done: E(RAPF) = -1794.20774327 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 0.000000601 -0.000003076 -0.000002109 2 9 0.000000403 -0.000002206 -0.000000481 3 9 -0.000000286 0.000001477 0.000000255 4 8 -0.000000283 0.000001461 0.000000627 5 7 -0.000000003 -0.000000889 0.000003065 6 7 0.000000071 -0.000000254 -0.000001468 7 7 -0.000000136 0.000000374 0.000003747 8 7 0.000000014 -0.000001045 0.000005435 9 7 -0.000000389 0.000002205 -0.000000570 10 6 -0.000000054 0.000000088 0.000000181 11 6 0.000000083 -0.000000356 -0.000001599 12 6 0.000000193 -0.000001289 0.000001379 13 6 -0.000000111 0.000000448 0.000000179 14 6 -0.000000116 0.000001065 -0.000002748 15 6 0.000000245 -0.000001064 -0.000001626 16 6 0.000000144 -0.000000685 -0.000000184 17 6 -0.000000317 0.000001983 0.000000610 18 6 0.000000212 -0.000001220 -0.000001629 19 6 0.000000098 -0.000000396 -0.000000088 20 6 -0.000000422 0.000002363 0.000000552 21 6 0.000000258 -0.000001785 0.000003943 22 6 0.000000538 -0.000002799 -0.000001934 23 6 -0.000000223 0.000001147 0.000000247 24 6 0.000000150 -0.000000500 -0.000001391 25 6 -0.000000142 0.000000342 0.000005087 26 6 0.000000308 -0.000001372 -0.000001652 27 6 -0.000000172 0.000001092 -0.000000952 28 6 0.000000161 -0.000000665 -0.000001485 29 6 -0.000000249 0.000001795 -0.000000704 30 6 -0.000000126 0.000000918 -0.000000983 31 6 -0.000000310 0.000001620 -0.000000734 32 1 0.000000281 -0.000001298 -0.000001970 33 1 0.000000221 -0.000001430 0.000001414 34 1 0.000000412 -0.000002390 0.000000970 35 1 -0.000000303 0.000001995 -0.000002378 36 1 -0.000000199 0.000001549 -0.000002721 37 1 -0.000000025 0.000000688 -0.000003974 38 1 -0.000000303 0.000001528 0.000001795 39 1 -0.000000541 0.000002908 0.000000783 40 1 0.000000236 -0.000001330 -0.000000384 41 1 -0.000000655 0.000003554 0.000000826 42 1 0.000000441 -0.000002851 0.000003547 43 1 0.000000717 -0.000003766 -0.000002165 44 1 -0.000000368 0.000001253 0.000006054 45 1 0.000000507 -0.000002609 -0.000002053 46 1 -0.000000304 0.000001765 -0.000000719 47 1 0.000000275 -0.000001371 -0.000001667 48 1 -0.000000532 0.000003027 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 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 0.000000087 RMS 0.000000021 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -3.64D-11 DEPred=-1.95D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00227 0.00317 0.00346 0.00506 Eigenvalues --- 0.00572 0.00938 0.01268 0.01443 0.01492 Eigenvalues --- 0.01803 0.01877 0.01964 0.02055 0.02067 Eigenvalues --- 0.02124 0.02134 0.02156 0.02161 0.02175 Eigenvalues --- 0.02181 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02505 0.02644 0.02887 0.03846 0.04795 Eigenvalues --- 0.04849 0.04937 0.05490 0.05592 0.05630 Eigenvalues --- 0.05687 0.05881 0.06278 0.06555 0.06834 Eigenvalues --- 0.07392 0.08021 0.08119 0.09369 0.12320 Eigenvalues --- 0.14466 0.14888 0.15762 0.15978 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16048 0.16081 0.16141 0.16915 0.17172 Eigenvalues --- 0.18151 0.18719 0.19702 0.21776 0.22001 Eigenvalues --- 0.22633 0.22717 0.23387 0.23746 0.24124 Eigenvalues --- 0.24174 0.24589 0.24846 0.24971 0.25019 Eigenvalues --- 0.25116 0.25627 0.25779 0.26553 0.26926 Eigenvalues --- 0.27355 0.28488 0.29091 0.29633 0.30149 Eigenvalues --- 0.32234 0.32826 0.33533 0.34440 0.34504 Eigenvalues --- 0.34526 0.34537 0.34809 0.34937 0.35285 Eigenvalues --- 0.35390 0.35402 0.35435 0.35489 0.35550 Eigenvalues --- 0.35573 0.35630 0.35758 0.35995 0.36079 Eigenvalues --- 0.36285 0.41285 0.42089 0.42202 0.42370 Eigenvalues --- 0.42985 0.44002 0.44768 0.45489 0.46231 Eigenvalues --- 0.46601 0.47058 0.47259 0.47554 0.47807 Eigenvalues --- 0.47913 0.48688 0.49289 0.49609 0.52225 Eigenvalues --- 0.53014 0.54340 0.55861 0.56534 0.60681 Eigenvalues --- 0.64170 0.66301 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.82054040D-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: 0.54239 0.45761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00000 0.00000 -0.00000 -0.00000 3.30769 R2 3.23594 -0.00000 -0.00000 -0.00000 -0.00000 3.23594 R3 2.55580 0.00000 -0.00000 0.00000 0.00000 2.55580 R4 2.53363 0.00000 0.00000 -0.00000 -0.00000 2.53363 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84684 -0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.55367 0.00000 0.00000 -0.00000 -0.00000 2.55367 R8 2.73944 -0.00000 -0.00000 0.00000 0.00000 2.73944 R9 2.53651 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R10 2.45420 0.00000 -0.00000 0.00000 0.00000 2.45420 R11 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R12 2.50152 0.00000 0.00000 -0.00000 -0.00000 2.50152 R13 2.50224 -0.00000 -0.00000 0.00000 0.00000 2.50224 R14 2.55764 0.00000 -0.00000 0.00000 0.00000 2.55764 R15 2.19832 -0.00000 0.00000 0.00000 0.00000 2.19832 R16 2.95204 -0.00000 0.00000 -0.00000 -0.00000 2.95204 R17 2.92386 0.00000 0.00000 -0.00000 0.00000 2.92386 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84553 0.00000 0.00000 0.00000 0.00000 2.84553 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R23 2.05953 -0.00000 -0.00000 0.00000 -0.00000 2.05953 R24 2.63781 -0.00000 -0.00000 0.00000 0.00000 2.63781 R25 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06572 0.00000 -0.00000 -0.00000 -0.00000 2.06572 R29 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R30 2.62999 0.00000 -0.00000 0.00000 0.00000 2.62999 R31 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R32 2.59596 0.00000 0.00000 0.00000 0.00000 2.59596 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62138 0.00000 0.00000 0.00000 0.00000 2.62138 R35 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R36 2.61975 0.00000 0.00000 -0.00000 -0.00000 2.61975 R37 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65237 0.00000 0.00000 -0.00000 0.00000 2.65237 R41 2.65146 0.00000 0.00000 -0.00000 0.00000 2.65146 R42 2.04366 0.00000 -0.00000 0.00000 0.00000 2.04366 R43 2.61727 -0.00000 -0.00000 0.00000 -0.00000 2.61727 R44 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R45 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R47 2.65158 -0.00000 -0.00000 0.00000 0.00000 2.65158 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69996 -0.00000 -0.00000 -0.00000 -0.00000 2.69996 A1 1.56289 0.00000 -0.00000 0.00000 0.00000 1.56289 A2 1.87022 0.00000 -0.00000 0.00000 0.00000 1.87022 A3 2.09769 -0.00000 0.00000 -0.00000 0.00000 2.09769 A4 1.91009 0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.27499 -0.00000 -0.00000 -0.00000 -0.00000 2.27499 A6 1.95720 -0.00000 0.00000 -0.00000 0.00000 1.95720 A7 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A8 1.79159 0.00000 -0.00000 0.00000 0.00000 1.79159 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91904 -0.00000 -0.00000 -0.00000 -0.00000 1.91904 A13 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A15 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94206 A16 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A17 1.85466 -0.00000 -0.00000 -0.00000 -0.00000 1.85466 A18 1.91978 0.00000 0.00000 -0.00000 -0.00000 1.91978 A19 1.89958 -0.00000 0.00000 -0.00000 -0.00000 1.89958 A20 1.87192 0.00000 0.00000 -0.00000 -0.00000 1.87192 A21 1.94726 0.00000 0.00000 0.00000 0.00000 1.94726 A22 1.89224 -0.00000 0.00000 0.00000 0.00000 1.89224 A23 1.87712 -0.00000 -0.00000 0.00000 0.00000 1.87712 A24 1.89548 -0.00000 -0.00000 -0.00000 -0.00000 1.89548 A25 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A26 1.90574 0.00000 -0.00000 0.00000 0.00000 1.90574 A27 2.14853 0.00000 -0.00000 0.00000 -0.00000 2.14853 A28 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10570 A29 2.02895 0.00000 0.00000 -0.00000 -0.00000 2.02895 A30 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A31 1.93097 0.00000 -0.00000 -0.00000 -0.00000 1.93097 A32 1.91990 0.00000 -0.00000 -0.00000 -0.00000 1.91990 A33 1.89957 -0.00000 -0.00000 -0.00000 -0.00000 1.89957 A34 1.89638 -0.00000 -0.00000 0.00000 0.00000 1.89638 A35 1.89081 0.00000 -0.00000 0.00000 0.00000 1.89081 A36 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1.06239 -0.00000 -0.00000 0.00000 0.00000 1.06239 D62 -1.02602 -0.00000 -0.00000 0.00000 0.00000 -1.02602 D63 1.93368 -0.00000 -0.00000 0.00001 0.00000 1.93368 D64 -1.23942 -0.00000 -0.00000 0.00001 0.00001 -1.23942 D65 -2.16756 -0.00000 -0.00000 0.00001 0.00000 -2.16756 D66 0.94252 0.00000 -0.00000 0.00001 0.00001 0.94253 D67 -0.10430 -0.00000 -0.00000 0.00001 0.00000 -0.10430 D68 3.00578 0.00000 -0.00000 0.00001 0.00001 3.00579 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D71 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D74 0.00747 0.00000 -0.00000 0.00000 0.00000 0.00747 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12892 -0.00000 -0.00000 0.00000 0.00000 -3.12892 D77 -3.13849 -0.00000 -0.00000 0.00000 0.00000 -3.13849 D78 0.00313 -0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00214 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-0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.13795 0.00000 0.00000 -0.00000 -0.00000 3.13795 D101 -3.13770 0.00000 -0.00000 0.00000 -0.00000 -3.13770 D102 0.00961 -0.00000 -0.00000 0.00000 -0.00000 0.00961 D103 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D104 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D105 3.13841 0.00000 0.00000 -0.00000 0.00000 3.13841 D106 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D107 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D108 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D109 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D110 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D111 3.13420 -0.00000 0.00000 0.00000 0.00000 3.13421 D112 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D113 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D114 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D117 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D118 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D119 3.13830 0.00000 0.00000 0.00000 0.00000 3.13830 D120 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D121 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D124 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.788700D-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) 1.7504 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7124 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3525 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3407 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4056 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3513 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4497 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3423 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2987 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3774 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3241 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3534 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1633 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5622 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5472 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5312 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5058 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0942 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3959 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3917 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3737 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3872 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4036 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4031 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -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) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4032 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.402 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4288 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5471 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1557 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.189 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4403 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3474 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1394 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7541 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6505 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3423 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1459 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6792 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9529 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3231 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3468 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2718 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.9953 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.264 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9951 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8377 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2533 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5695 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4171 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5509 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6031 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4421 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1907 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1015 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6475 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2502 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3205 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6365 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.002 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8374 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6544 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3352 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5371 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.805 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6363 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3499 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9806 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6695 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2994 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7989 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8999 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5926 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0017 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4056 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3882 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9271 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6848 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.414 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5402 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0458 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4304 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8517 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7165 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1822 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.669 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1486 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5508 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.471 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9781 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7954 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4872 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7174 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7227 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6318 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6449 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8879 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4097 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7017 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9183 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8006 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.281 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.832 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2597 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.908 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7983 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3121 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8895 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8458 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0299 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1243 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9818 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9836 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3843 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.784 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.233 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6159 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.5252 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3915 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.2396 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.3669 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0538 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.3267 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2234 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8273 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.7191 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.7308 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.7815 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2341 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8381 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.4429 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.9531 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.42 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7288 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2385 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6074 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3289 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.941 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4036 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9885 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4648 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8112 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7282 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.5931 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.0561 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3421 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.0209 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3299 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.3735 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.3053 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9545 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.382 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.0581 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.3776 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.1196 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.4403 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.8793 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.4503 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.8904 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.7901 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.4553 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8643 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5117 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1687 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.5338 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7858 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5926 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.897 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5541 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4062 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1041 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.447 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6401 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8703 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7868 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.7917 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.0135 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.1919 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.0029 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.9759 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.2189 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0355 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9793 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6579 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2858 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9449 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4279 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2434 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2737 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8224 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1794 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1226 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8756 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0452 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9689 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.462 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4617 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.055 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.7774 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8876 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0551 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.6834 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.348 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.4907 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.478 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9945 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.097 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0036 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9049 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9585 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1338 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1166 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7911 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7772 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5507 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1917 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4804 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8179 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0774 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1517 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9529 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1009 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9446 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5767 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.267 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0215 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9175 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9154 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0237 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0328 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9772 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8115 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1329 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0722 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9835 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9885 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750073 -1.716861 2.570087 2 9 0 -3.569145 -1.124045 1.740375 3 9 0 -7.011471 -1.113616 -1.428652 4 8 0 -0.871649 0.275439 -1.264315 5 7 0 -2.122072 2.042590 0.714924 6 7 0 1.547888 -1.021099 0.236555 7 7 0 -1.813704 2.737686 -0.402161 8 7 0 -3.474254 3.765179 0.724586 9 7 0 8.648132 0.957591 -1.666384 10 6 0 -1.559277 -0.214785 -0.140716 11 6 0 -0.888223 -1.566555 0.262688 12 6 0 -1.431732 0.804098 1.016680 13 6 0 -3.037258 -0.461101 -0.474548 14 6 0 -0.806521 -2.523762 -0.929606 15 6 0 0.476516 -1.386710 0.873056 16 6 0 -3.968857 -0.899541 0.467972 17 6 0 -3.518351 -0.256807 -1.770157 18 6 0 2.650208 -0.972061 1.061021 19 6 0 -5.304775 -1.125917 0.179650 20 6 0 -4.850674 -0.470467 -2.111018 21 6 0 -3.113236 2.666948 1.370239 22 6 0 2.403008 -1.318223 2.367229 23 6 0 -5.723120 -0.901926 -1.123831 24 6 0 3.945440 -0.566071 0.496040 25 6 0 -2.654864 3.758620 -0.352617 26 6 0 5.122854 -0.581267 1.259898 27 6 0 4.015305 -0.150102 -0.842152 28 6 0 6.332355 -0.190475 0.709793 29 6 0 5.219918 0.242421 -1.403878 30 6 0 6.388329 0.225266 -0.629190 31 6 0 7.633877 0.628824 -1.201116 32 1 0 -1.530539 -2.010851 1.029105 33 1 0 -0.372761 1.027419 1.169512 34 1 0 -1.852056 0.410583 1.942026 35 1 0 -0.151249 -2.114463 -1.699829 36 1 0 -1.797561 -2.688151 -1.360236 37 1 0 -0.407126 -3.488992 -0.607505 38 1 0 -1.065083 1.231408 -1.326225 39 1 0 -2.813437 0.072262 -2.525210 40 1 0 -5.990430 -1.464581 0.947114 41 1 0 -5.210730 -0.308485 -3.120719 42 1 0 -3.527660 2.296579 2.297583 43 1 0 3.086169 -1.357564 3.203592 44 1 0 -2.668036 4.520420 -1.120104 45 1 0 5.101856 -0.905955 2.294890 46 1 0 3.106817 -0.138578 -1.433619 47 1 0 7.236291 -0.207059 1.309221 48 1 0 5.262413 0.563553 -2.439270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437962 0.000000 3 F 8.751879 4.678936 0.000000 4 O 4.615396 4.273546 6.297133 0.000000 5 N 5.081764 3.629483 6.201836 2.933218 0.000000 6 N 2.562413 5.334426 8.720326 3.128543 4.804543 7 N 5.937188 4.752368 6.550038 2.773704 1.351344 8 N 7.162652 4.994532 6.399295 4.786184 2.189932 9 N 9.353058 12.853057 15.797771 9.552655 11.083553 10 C 3.864943 2.899108 5.673896 1.405569 2.478831 11 C 2.833849 3.093011 6.368668 2.392687 3.840941 12 C 3.678122 2.968165 6.386764 2.407511 1.449651 13 C 5.019025 2.372400 4.138896 2.419934 2.919054 14 C 3.914323 4.089021 6.382708 2.819893 5.028590 15 C 1.750357 4.145914 7.838519 3.024672 4.305550 16 C 5.230221 1.352472 3.591727 3.738193 3.482489 17 C 6.260106 3.616423 3.612843 2.746669 3.662301 18 C 2.538212 6.258192 9.978303 4.400786 5.655312 19 C 6.536405 2.334154 2.345122 4.868412 4.522781 20 C 7.405040 4.111290 2.355485 4.135930 4.663333 21 C 5.965114 3.836207 6.109230 4.205342 1.342262 22 C 1.712383 6.008100 10.152979 5.143078 5.873800 23 C 7.497425 3.590629 1.340737 4.994266 5.001873 24 C 3.979492 7.637323 11.138139 5.197244 6.608156 25 C 7.079315 5.390450 6.623939 4.017910 2.090042 26 C 4.703975 8.722174 12.439997 6.560462 7.724673 27 C 4.975926 8.071053 11.084319 4.923579 6.700730 28 C 6.078850 9.998668 13.545583 7.484107 8.744367 29 C 6.293703 9.434044 12.306353 6.093255 7.850780 30 C 6.767359 10.324086 13.490232 7.287879 8.805466 31 C 8.192128 11.714633 14.750392 8.513099 10.042334 32 H 2.768077 2.334148 6.073402 3.304698 4.108406 33 H 3.279244 3.895068 7.443584 2.595742 2.072995 34 H 3.419291 2.311740 6.348560 3.355605 2.059644 35 H 4.382083 4.949540 6.938146 2.533827 5.195793 36 H 4.783438 3.898555 5.446898 3.106345 5.176051 37 H 3.817938 4.593895 7.066403 3.849431 5.940391 38 H 5.212325 4.606790 6.392898 0.977305 2.437526 39 H 6.470056 4.494158 4.498025 2.324151 3.854691 40 H 6.937728 2.570573 2.609591 5.841233 5.226696 41 H 8.360620 5.195206 2.598845 4.755505 5.457061 42 H 5.872049 3.465959 6.136057 4.881241 2.131899 43 H 2.446991 6.818266 11.112134 6.188151 6.699275 44 H 8.012781 6.391739 7.120604 4.611688 3.131301 45 H 4.435236 8.691451 12.674406 7.053113 7.960864 46 H 4.906616 7.457470 10.165159 4.003532 6.059291 47 H 6.777927 10.852843 14.536729 8.520245 9.643291 48 H 7.117243 9.915333 12.429097 6.252219 8.164993 6 7 8 9 10 6 N 0.000000 7 N 5.082983 0.000000 8 N 6.954749 2.254490 0.000000 9 N 7.612480 10.687235 12.670893 0.000000 10 C 3.232173 2.974924 4.500667 10.387171 0.000000 11 C 2.496566 4.452530 5.943761 10.051602 1.562155 12 C 3.580234 2.428534 3.609047 10.431973 1.547241 13 C 4.673631 3.425575 4.414786 11.831377 1.535104 14 C 3.026742 5.382885 7.028792 10.102134 2.553499 15 C 1.298708 4.886914 6.494042 8.872419 2.558435 16 C 5.522934 4.316392 4.697882 12.930306 2.577881 17 C 5.502527 3.707320 4.733081 12.227380 2.548493 18 C 1.377410 5.985785 7.750075 6.865667 4.442679 19 C 6.853700 5.239610 5.250770 14.227876 3.868017 20 C 6.837827 4.736626 5.279762 13.581414 3.844575 21 C 6.050868 2.198907 1.324127 12.266734 3.605852 22 C 2.315013 6.473066 7.942384 7.775020 4.817371 23 C 7.398135 5.389909 5.500538 14.501208 4.333159 24 C 2.454107 6.699949 8.594406 5.395640 5.552546 25 C 6.391867 1.323749 1.353444 11.718765 4.127126 26 C 3.744472 7.867257 9.648234 4.833093 6.837171 27 C 2.830264 6.519989 8.595207 4.834194 5.618910 28 C 4.879039 8.727477 10.574356 3.510996 7.937368 29 C 4.215603 7.530048 9.619190 3.511841 6.911013 30 C 5.072752 8.581208 10.565710 2.592061 7.974753 31 C 6.467489 9.713002 11.701949 1.163303 9.292480 32 H 3.329332 4.967626 6.101908 10.939956 2.143632 33 H 2.959008 2.733402 4.160835 9.456410 2.160460 34 H 4.064229 3.303346 3.920077 11.116374 2.194224 35 H 2.798588 5.290657 7.175677 9.320286 2.832340 36 H 4.064582 5.509799 6.985933 11.067866 2.767950 37 H 3.259603 6.386873 7.987786 10.143521 3.502252 38 H 3.787306 1.919167 4.053384 9.723026 1.934201 39 H 5.276736 3.551238 4.963415 11.527747 2.709451 40 H 7.584708 6.076564 5.807844 15.066014 4.730801 41 H 7.580107 5.311262 5.864850 13.992358 4.714054 42 H 6.404374 3.228132 2.152663 12.874619 4.015817 43 H 3.358992 7.333572 8.684879 7.746743 5.836995 44 H 7.093868 2.103204 2.150176 11.876355 4.960919 45 H 4.108612 8.268928 9.891159 5.633876 7.126050 46 H 2.449201 5.792092 7.950325 5.653489 4.842503 47 H 5.845614 9.669682 11.438367 3.493412 8.914279 48 H 4.844467 7.677766 9.828008 3.495098 7.240484 11 12 13 14 15 11 C 0.000000 12 C 2.546350 0.000000 13 C 2.526637 2.530257 0.000000 14 C 1.531170 3.905581 3.072105 0.000000 15 C 1.505791 2.908896 3.875486 2.487701 0.000000 16 C 3.158695 3.104910 1.395869 3.819906 4.490297 17 C 3.572879 3.639499 1.397064 3.633130 4.921607 18 C 3.675766 4.451847 5.913232 4.280110 2.220856 19 C 4.439255 4.407498 2.451854 4.839288 5.828563 20 C 4.747304 4.805848 2.442662 4.686889 6.174394 21 C 4.909165 2.534299 3.632314 6.128107 5.437431 22 C 3.914456 4.586225 6.197326 4.756419 2.438979 23 C 5.073499 5.090021 2.798169 5.180832 6.531313 24 C 4.941632 5.573366 7.050613 5.333494 3.584554 25 C 5.644210 3.478539 4.238767 6.574010 6.146726 26 C 6.172380 6.703805 8.343271 6.612466 4.731474 27 C 5.222221 5.834035 7.068981 5.375120 4.122398 28 C 7.364120 7.833544 9.448045 7.687354 5.979004 29 C 6.584772 7.100636 8.339038 6.647907 5.508027 30 C 7.546806 8.012321 9.451809 7.708000 6.309100 31 C 8.921244 9.334592 10.751230 9.014035 7.719610 32 H 1.094241 2.816709 2.633040 2.150308 2.107646 33 H 2.795842 1.093000 3.466723 4.147930 2.576272 34 H 2.767350 1.089858 2.829200 4.236719 3.129729 35 H 2.166750 4.187727 3.544568 1.090940 2.746534 36 H 2.172269 4.240208 2.698341 1.092990 3.442785 37 H 2.164360 4.703021 4.012903 1.093130 2.718910 38 H 3.222501 2.409612 2.734851 3.784899 3.750720 39 H 3.763581 3.871650 2.130677 3.648699 4.949808 40 H 5.148917 5.092491 3.427728 5.613987 6.467838 41 H 5.631540 5.712857 3.427753 5.394950 7.032607 42 H 5.102080 2.874217 3.940813 6.407419 5.623995 43 H 4.948575 5.465052 7.199217 5.796238 3.498934 44 H 6.490848 4.461541 5.036727 7.288486 6.982483 45 H 6.359819 6.873564 8.608883 6.922687 4.862768 46 H 4.569127 5.243189 6.226837 4.610568 3.714440 47 H 8.303685 8.731703 10.430348 8.664079 6.875782 48 H 7.047571 7.537442 8.590377 6.974421 6.138390 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.645975 6.824828 0.000000 19 C 1.385299 2.783597 8.005138 0.000000 20 C 2.759147 1.391733 8.159452 2.425487 0.000000 21 C 3.777038 4.309820 6.823144 4.539402 4.998121 22 C 6.662067 7.301168 1.373723 8.014512 8.566755 23 C 2.368814 2.386404 8.653965 1.387173 1.386311 24 C 7.921370 7.806374 1.470258 9.272541 9.174831 25 C 4.909013 4.344960 7.247172 5.582476 5.079246 26 C 9.131685 9.162801 2.511225 10.497573 10.528372 27 C 8.125572 7.591347 2.482171 9.426568 8.962044 28 C 10.328419 10.158295 3.780535 11.686698 11.536703 29 C 9.446771 8.760179 3.762194 10.730754 10.120527 30 C 10.475698 9.983812 4.273634 11.798669 11.357598 31 C 11.821387 11.201800 5.702373 13.129903 12.565841 32 H 2.737750 3.855377 4.307986 3.968569 4.822494 33 H 4.139715 4.492841 3.626021 5.471877 5.749543 34 H 2.893114 4.123379 4.791476 4.169901 5.118118 35 H 4.555165 3.846194 4.095795 5.573912 4.995637 36 H 3.354996 3.006757 5.346971 4.136711 3.847505 37 H 4.532972 4.634490 4.297233 5.494606 5.578275 38 H 4.023926 2.903511 4.935342 5.079333 4.224094 39 H 3.352392 1.084110 6.618389 3.867643 2.148591 40 H 2.153045 3.866970 8.655413 1.083428 3.411669 41 H 3.843214 2.165834 8.928697 3.401393 1.084146 42 H 3.709085 4.802746 7.097826 4.399688 5.370538 43 H 7.580686 8.340835 2.220199 8.922210 9.592992 44 H 5.795696 4.895661 7.950369 6.365758 5.536676 45 H 9.252865 9.552694 2.745429 10.621704 10.892866 46 H 7.366157 6.634763 2.669534 8.621621 7.993164 47 H 11.258000 11.186928 4.656070 12.625314 12.564319 48 H 9.788209 8.844349 4.629661 11.017191 10.171109 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 5.076292 8.854081 0.000000 24 C 7.812909 2.538933 9.809069 0.000000 25 C 2.090476 7.665114 5.632908 7.936447 0.000000 26 C 8.854167 3.027681 11.109462 1.403571 9.051394 27 C 7.977878 3.776789 9.771463 1.403093 7.746541 28 C 9.890412 4.411199 12.214861 2.425722 9.873914 29 C 9.111286 4.959016 11.006273 2.426446 8.687980 30 C 10.011956 5.219547 12.173841 2.803580 9.712899 31 C 11.236826 6.624656 13.444647 4.232337 10.787667 32 H 4.950061 4.212256 4.841754 5.688400 6.038217 33 H 3.199774 3.826416 6.132547 4.651842 3.870960 34 H 2.647396 4.612497 5.109530 6.054394 4.137541 35 H 6.407853 4.868181 5.731297 4.899207 6.525042 36 H 6.153340 5.780612 4.319317 6.397738 6.581119 37 H 7.009287 4.632293 5.934584 5.357809 7.592442 38 H 3.677856 5.671850 5.127317 5.626449 3.140401 39 H 4.690075 7.285651 3.373301 7.430871 4.281885 40 H 5.052406 8.513985 2.162603 9.986606 6.332230 41 H 5.781123 9.439605 2.145292 9.847982 5.544022 42 H 1.081150 6.945823 5.172674 8.202898 3.150063 43 H 7.615150 1.080629 9.825363 2.948838 8.472392 44 H 3.136140 8.483321 6.223776 8.498375 1.081456 45 H 9.006018 2.731113 11.351994 2.165336 9.430497 46 H 7.377104 4.041455 8.868283 2.147004 7.039438 47 H 10.741338 5.070965 13.204124 3.408790 10.785326 48 H 9.438651 5.900823 11.160642 3.409767 8.788962 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385000 2.789065 0.000000 29 C 2.789907 1.385895 2.427452 0.000000 30 C 2.412586 2.411949 1.403157 1.402005 0.000000 31 C 3.718352 3.718823 2.452913 2.453083 1.428758 32 H 6.809157 6.141691 8.077180 7.520991 8.393964 33 H 5.726939 4.968749 6.830314 6.206176 7.042096 34 H 7.078025 6.518583 8.298449 7.825354 8.634201 35 H 6.239138 4.685563 7.179494 5.872983 7.027566 36 H 7.693907 6.363923 8.753225 7.604944 8.719588 37 H 6.520946 5.546273 7.618143 6.798623 7.744313 38 H 6.947258 5.287082 7.803154 6.362811 7.553246 39 H 8.816964 7.036608 9.704628 8.113023 9.396318 40 H 11.152720 10.249100 12.390751 11.580713 12.592616 41 H 11.227073 9.504561 12.162630 10.585342 11.875638 42 H 9.175521 8.528804 10.292056 9.718050 10.544342 43 H 2.920389 4.323112 4.256625 5.323685 5.300927 44 H 9.611950 8.158313 10.322214 8.977840 10.035292 45 H 1.084930 3.404840 2.130392 3.874737 3.388940 46 H 3.393437 1.084120 3.873113 2.147380 3.398207 47 H 2.146876 3.873809 1.084752 3.410087 2.159486 48 H 3.874781 2.148341 3.410269 1.084881 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.359725 3.254420 0.000000 34 H 9.995493 2.607708 1.779207 0.000000 35 H 8.269373 3.059453 4.260705 4.746758 0.000000 36 H 9.998983 2.497796 4.715415 4.528803 1.776171 37 H 9.053536 2.474964 4.853548 4.877972 1.774253 38 H 8.720703 4.034410 2.598004 3.460426 3.488484 39 H 10.545585 4.314897 4.529922 4.582021 3.542635 40 H 13.950590 4.493969 6.149612 4.651046 6.443965 41 H 13.021035 5.801973 6.602777 6.117936 5.556872 42 H 11.815337 4.914416 3.582833 2.547754 6.843737 43 H 6.635423 5.144820 4.667957 5.394808 5.924298 44 H 11.012742 6.969254 4.765678 5.189723 7.119829 45 H 4.581346 6.841906 5.914038 7.086231 6.709202 46 H 4.597525 5.574539 4.499256 6.023867 3.819684 47 H 2.675550 8.954855 7.709807 9.131263 8.201726 48 H 2.676028 8.049930 6.707732 8.356723 6.084922 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.987558 4.819921 0.000000 39 H 3.163708 4.706426 2.416180 0.000000 40 H 4.939751 6.139084 6.057678 4.950980 0.000000 41 H 4.517946 6.285417 4.772616 2.499322 4.300204 42 H 6.420313 7.186800 4.508975 5.358827 4.694180 43 H 6.815409 5.592008 6.667452 8.346791 9.353491 44 H 7.264908 8.338174 3.664634 4.667074 7.150660 45 H 8.008628 6.741280 7.464043 9.318913 11.187823 46 H 5.527986 4.924990 4.392397 6.023739 9.496635 47 H 9.741267 8.536202 8.827659 10.760014 13.291298 48 H 7.847364 7.205703 6.459265 8.091236 11.925074 41 42 43 44 45 41 H 0.000000 42 H 6.243163 0.000000 43 H 10.485037 7.610279 0.000000 44 H 5.812580 4.167134 9.292788 0.000000 45 H 11.663414 9.204607 2.256698 10.073676 0.000000 46 H 8.488625 7.991754 4.794797 7.426539 4.297770 47 H 13.212228 11.095390 4.704871 11.240389 2.452715 48 H 10.531455 10.134423 6.345756 8.960413 4.959587 46 47 48 46 H 0.000000 47 H 4.957864 0.000000 48 H 2.480104 4.305952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739707 0.0624629 0.0595238 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01141 -24.77590 -24.76566 -19.19448 -14.47662 Alpha occ. eigenvalues -- -14.41253 -14.38148 -14.37762 -14.37440 -10.31553 Alpha occ. eigenvalues -- -10.31162 -10.30142 -10.29150 -10.28874 -10.27098 Alpha occ. eigenvalues -- -10.26946 -10.26487 -10.26398 -10.26322 -10.25594 Alpha occ. eigenvalues -- -10.25019 -10.24413 -10.24238 -10.24136 -10.23787 Alpha occ. eigenvalues -- -10.23493 -10.23395 -10.23262 -10.23034 -10.22717 Alpha occ. eigenvalues -- -10.20361 -8.02788 -5.97429 -5.97064 -5.96803 Alpha occ. eigenvalues -- -1.26111 -1.25435 -1.12120 -1.05895 -0.99992 Alpha occ. eigenvalues -- -0.93880 -0.93269 -0.89937 -0.89842 -0.87624 Alpha occ. eigenvalues -- -0.84553 -0.82861 -0.81785 -0.79063 -0.78409 Alpha occ. eigenvalues -- -0.78274 -0.76406 -0.74680 -0.69017 -0.67452 Alpha occ. eigenvalues -- -0.65673 -0.65542 -0.65337 -0.64189 -0.62323 Alpha occ. eigenvalues -- -0.61614 -0.60413 -0.58166 -0.57462 -0.56202 Alpha occ. eigenvalues -- -0.55662 -0.55152 -0.53435 -0.53126 -0.51242 Alpha occ. eigenvalues -- -0.50886 -0.49900 -0.49177 -0.48834 -0.48074 Alpha occ. eigenvalues -- -0.47849 -0.47057 -0.46257 -0.45929 -0.45394 Alpha occ. eigenvalues -- -0.45027 -0.44701 -0.44451 -0.44211 -0.43722 Alpha occ. eigenvalues -- -0.42634 -0.41574 -0.41403 -0.40310 -0.40026 Alpha occ. eigenvalues -- -0.38845 -0.38613 -0.38256 -0.37757 -0.37503 Alpha occ. eigenvalues -- -0.37234 -0.37092 -0.36908 -0.36413 -0.35727 Alpha occ. eigenvalues -- -0.34604 -0.33655 -0.31571 -0.30956 -0.30447 Alpha occ. eigenvalues -- -0.30101 -0.29426 -0.28731 -0.28293 -0.28151 Alpha occ. eigenvalues -- -0.27384 -0.25928 -0.23880 Alpha virt. eigenvalues -- -0.06640 -0.03203 -0.01715 -0.01514 -0.00686 Alpha virt. eigenvalues -- -0.00288 0.01342 0.03222 0.03594 0.04280 Alpha virt. eigenvalues -- 0.08218 0.08812 0.10115 0.10749 0.10874 Alpha virt. eigenvalues -- 0.12489 0.12956 0.13040 0.13880 0.14603 Alpha virt. eigenvalues -- 0.14885 0.15225 0.15656 0.15792 0.16839 Alpha virt. eigenvalues -- 0.17247 0.17634 0.17731 0.18226 0.18511 Alpha virt. eigenvalues -- 0.18993 0.19988 0.20155 0.20919 0.21426 Alpha virt. eigenvalues -- 0.21812 0.22197 0.22806 0.23662 0.24348 Alpha virt. eigenvalues -- 0.25031 0.25432 0.26086 0.26825 0.27506 Alpha virt. eigenvalues -- 0.28978 0.30105 0.30202 0.30976 0.32238 Alpha virt. eigenvalues -- 0.33125 0.33523 0.34440 0.35399 0.36747 Alpha virt. eigenvalues -- 0.37615 0.38314 0.38948 0.40154 0.40621 Alpha virt. eigenvalues -- 0.43414 0.43765 0.44923 0.45265 0.48286 Alpha virt. eigenvalues -- 0.48811 0.50050 0.50444 0.50995 0.51854 Alpha virt. eigenvalues -- 0.52068 0.52703 0.52772 0.53443 0.54183 Alpha virt. eigenvalues -- 0.54335 0.54561 0.54861 0.55064 0.56316 Alpha virt. eigenvalues -- 0.57110 0.57457 0.57587 0.58403 0.58527 Alpha virt. eigenvalues -- 0.58951 0.59223 0.59406 0.59891 0.60350 Alpha virt. eigenvalues -- 0.60820 0.61152 0.61980 0.62221 0.62903 Alpha virt. eigenvalues -- 0.63756 0.64794 0.65029 0.65707 0.65853 Alpha virt. eigenvalues -- 0.65919 0.66073 0.66499 0.66624 0.67781 Alpha virt. eigenvalues -- 0.68680 0.69979 0.71234 0.71396 0.72639 Alpha virt. eigenvalues -- 0.72912 0.73867 0.74570 0.74842 0.75916 Alpha virt. eigenvalues -- 0.76985 0.77554 0.78346 0.78560 0.79074 Alpha virt. eigenvalues -- 0.79324 0.80025 0.80104 0.80796 0.80977 Alpha virt. eigenvalues -- 0.81940 0.82226 0.82805 0.83111 0.83877 Alpha virt. eigenvalues -- 0.84127 0.84416 0.84772 0.85788 0.86388 Alpha virt. eigenvalues -- 0.87146 0.87318 0.87934 0.88206 0.88720 Alpha virt. eigenvalues -- 0.89140 0.89792 0.90348 0.90738 0.91645 Alpha virt. eigenvalues -- 0.92640 0.93437 0.94190 0.95129 0.95463 Alpha virt. eigenvalues -- 0.95693 0.96141 0.97578 0.98164 0.98960 Alpha virt. eigenvalues -- 0.99452 0.99908 1.00533 1.01863 1.02717 Alpha virt. eigenvalues -- 1.03908 1.05023 1.05487 1.07311 1.09335 Alpha virt. eigenvalues -- 1.10582 1.11877 1.12840 1.13536 1.14146 Alpha virt. eigenvalues -- 1.15071 1.15798 1.16719 1.17200 1.17890 Alpha virt. eigenvalues -- 1.18646 1.19210 1.21100 1.22065 1.22147 Alpha virt. eigenvalues -- 1.22826 1.23248 1.25373 1.26008 1.27850 Alpha virt. eigenvalues -- 1.28158 1.28634 1.30166 1.30717 1.31369 Alpha virt. eigenvalues -- 1.32790 1.33330 1.34110 1.35024 1.35884 Alpha virt. eigenvalues -- 1.36390 1.37015 1.37250 1.37565 1.37814 Alpha virt. eigenvalues -- 1.38137 1.39002 1.39384 1.40120 1.41385 Alpha virt. eigenvalues -- 1.42759 1.43099 1.43556 1.44460 1.45438 Alpha virt. eigenvalues -- 1.46691 1.47418 1.48462 1.49291 1.49879 Alpha virt. eigenvalues -- 1.51441 1.51814 1.52138 1.53303 1.54433 Alpha virt. eigenvalues -- 1.56814 1.58269 1.59888 1.62517 1.63237 Alpha virt. eigenvalues -- 1.64641 1.65806 1.67917 1.68786 1.70480 Alpha virt. eigenvalues -- 1.71876 1.73378 1.74862 1.74940 1.75526 Alpha virt. eigenvalues -- 1.76292 1.76828 1.77247 1.77984 1.79695 Alpha virt. eigenvalues -- 1.80097 1.80434 1.80942 1.81444 1.81701 Alpha virt. eigenvalues -- 1.81902 1.83014 1.84732 1.85487 1.86056 Alpha virt. eigenvalues -- 1.87006 1.88279 1.89328 1.89922 1.90871 Alpha virt. eigenvalues -- 1.91472 1.91912 1.92385 1.93020 1.93317 Alpha virt. eigenvalues -- 1.93451 1.94030 1.95065 1.95719 1.96513 Alpha virt. eigenvalues -- 1.96606 1.97634 1.97938 1.98139 2.00034 Alpha virt. eigenvalues -- 2.00466 2.00887 2.02854 2.03708 2.05143 Alpha virt. eigenvalues -- 2.05204 2.06106 2.06202 2.06571 2.08209 Alpha virt. eigenvalues -- 2.08333 2.09762 2.10643 2.11365 2.12264 Alpha virt. eigenvalues -- 2.12493 2.12912 2.14386 2.15214 2.16271 Alpha virt. eigenvalues -- 2.17496 2.18278 2.19939 2.21286 2.22181 Alpha virt. eigenvalues -- 2.22814 2.24031 2.24574 2.25872 2.26047 Alpha virt. eigenvalues -- 2.26765 2.27356 2.27899 2.28403 2.29625 Alpha virt. eigenvalues -- 2.29953 2.30938 2.31033 2.32008 2.33251 Alpha virt. eigenvalues -- 2.34670 2.35150 2.36010 2.37064 2.38104 Alpha virt. eigenvalues -- 2.38748 2.39977 2.40022 2.40913 2.41290 Alpha virt. eigenvalues -- 2.42116 2.43908 2.45347 2.45802 2.46933 Alpha virt. eigenvalues -- 2.47924 2.49033 2.49185 2.50027 2.50327 Alpha virt. eigenvalues -- 2.50900 2.52722 2.53748 2.54353 2.55824 Alpha virt. eigenvalues -- 2.57068 2.57235 2.57912 2.58503 2.58830 Alpha virt. eigenvalues -- 2.59178 2.59385 2.60294 2.61190 2.61367 Alpha virt. eigenvalues -- 2.61719 2.64123 2.64760 2.65820 2.66327 Alpha virt. eigenvalues -- 2.67712 2.68523 2.68938 2.69109 2.70267 Alpha virt. eigenvalues -- 2.71940 2.73150 2.75243 2.76015 2.76350 Alpha virt. eigenvalues -- 2.77410 2.78646 2.79549 2.80575 2.82541 Alpha virt. eigenvalues -- 2.83390 2.83718 2.84457 2.87112 2.88995 Alpha virt. eigenvalues -- 2.90093 2.91564 2.91739 2.94167 2.94494 Alpha virt. eigenvalues -- 2.96705 2.98373 3.01647 3.04510 3.05504 Alpha virt. eigenvalues -- 3.05999 3.07265 3.09102 3.10862 3.13284 Alpha virt. eigenvalues -- 3.14264 3.18530 3.19166 3.19990 3.20312 Alpha virt. eigenvalues -- 3.24423 3.26229 3.27071 3.31277 3.32424 Alpha virt. eigenvalues -- 3.36217 3.36944 3.39574 3.40918 3.46151 Alpha virt. eigenvalues -- 3.47418 3.48235 3.48626 3.50516 3.52629 Alpha virt. eigenvalues -- 3.54973 3.56752 3.57706 3.78776 3.79993 Alpha virt. eigenvalues -- 3.84423 3.97431 4.03335 4.06658 4.07942 Alpha virt. eigenvalues -- 4.09304 4.10945 4.14853 4.15530 4.16420 Alpha virt. eigenvalues -- 4.18090 4.19682 4.23222 4.29345 4.32807 Alpha virt. eigenvalues -- 4.36707 4.37956 4.42154 4.43529 4.43905 Alpha virt. eigenvalues -- 4.44789 4.49093 4.53521 4.59903 4.64803 Alpha virt. eigenvalues -- 4.65004 4.76605 4.87421 4.91802 5.31956 Alpha virt. eigenvalues -- 5.71065 Condensed to atoms (all 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18 C -0.005105 0.000000 -0.010515 -0.010856 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005895 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363328 -0.000000 0.004493 0.000667 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005842 0.000000 -0.033891 -0.040306 0.002612 0.002827 25 C 0.000000 0.404262 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002386 -0.000000 0.374030 0.004489 -0.027803 0.000464 27 C -0.000187 0.000000 0.004547 0.376216 0.000531 -0.028013 28 C 0.000081 0.000000 -0.032575 0.000431 0.379818 0.003861 29 C 0.000002 -0.000000 0.000491 -0.033976 0.003783 0.380534 30 C 0.000000 -0.000000 0.003413 0.003570 -0.039197 -0.040162 31 C 0.000000 0.000000 -0.000199 -0.000181 -0.005281 -0.005455 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000015 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000170 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000098 -0.000000 -0.000000 0.000000 0.000000 43 H 0.464354 -0.000000 0.002284 -0.000009 -0.000001 0.000000 44 H -0.000000 0.496837 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002284 -0.000000 0.534951 -0.000130 -0.004249 0.000015 46 H -0.000009 -0.000000 -0.000130 0.519499 0.000014 -0.004208 47 H -0.000001 0.000000 -0.004249 0.000014 0.517702 -0.000130 48 H 0.000000 0.000000 0.000015 -0.004208 -0.000130 0.518740 Mulliken charges: 1 1 S 0.307026 2 F -0.299439 3 F -0.297182 4 O -0.582045 5 N -0.285031 6 N -0.465523 7 N -0.328215 8 N -0.513120 9 N -0.535858 10 C 0.215743 11 C -0.149100 12 C -0.113571 13 C -0.008398 14 C -0.381524 15 C 0.034966 16 C 0.338185 17 C -0.152854 18 C 0.256689 19 C -0.241067 20 C -0.190746 21 C 0.277066 22 C -0.392318 23 C 0.361567 24 C 0.054517 25 C 0.210321 26 C -0.157727 27 C -0.147607 28 C -0.117684 29 C -0.111275 30 C 0.039136 31 C 0.279493 32 H 0.162617 33 H 0.197651 34 H 0.182989 35 H 0.162609 36 H 0.144681 37 H 0.145437 38 H 0.351290 39 H 0.161601 40 H 0.178523 41 H 0.165364 42 H 0.198038 43 H 0.201674 44 H 0.175403 45 H 0.157353 46 H 0.167354 47 H 0.171826 48 H 0.171164 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307026 2 F -0.299439 3 F -0.297182 4 O -0.230755 5 N -0.285031 6 N -0.465523 7 N -0.328215 8 N -0.513120 9 N -0.535858 10 C 0.215743 11 C 0.013517 12 C 0.267069 13 C -0.008398 14 C 0.071204 15 C 0.034966 16 C 0.338185 17 C 0.008747 18 C 0.256689 19 C -0.062544 20 C -0.025382 21 C 0.475104 22 C -0.190643 23 C 0.361567 24 C 0.054517 25 C 0.385724 26 C -0.000374 27 C 0.019747 28 C 0.054143 29 C 0.059889 30 C 0.039136 31 C 0.279493 Electronic spatial extent (au): = 17431.7585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3407 Y= -3.2555 Z= 5.3614 Tot= 8.2381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.0271 YY= -190.1599 ZZ= -165.2372 XY= -4.8804 XZ= 25.5877 YZ= -6.1132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2190 YY= 11.6482 ZZ= 36.5709 XY= -4.8804 XZ= 25.5877 YZ= -6.1132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -618.9226 YYY= 9.0316 ZZZ= -36.2435 XYY= 11.6146 XXY= -138.9731 XXZ= 225.8737 XZZ= -27.7455 YZZ= 15.3432 YYZ= -36.6911 XYZ= 24.3745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25517.5575 YYYY= -3007.3520 ZZZZ= -1930.7813 XXXY= -687.4033 XXXZ= 1661.7035 YYYX= 364.0001 YYYZ= 29.4473 ZZZX= 39.5525 ZZZY= 140.1701 XXYY= -3890.4578 XXZZ= -3367.9868 YYZZ= -813.3947 XXYZ= 85.1819 YYXZ= 57.4870 ZZXY= -48.9183 N-N= 3.090979739416D+03 E-N=-1.038194506148D+04 KE= 1.781234714083D+03 We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 9 08:48:27 2023. Job cpu time: 1 days 15 hours 25 minutes 7.0 seconds. Elapsed time: 0 days 9 hours 51 minutes 57.5 seconds. File lengths (MBytes): RWF= 400 Int= 0 D2E= 0 Chk= 29 Scr= 1